Mercurial > repos > bgruening > ctb_im_xcos

comparison test-data/XChemReactionMaker1.sdf @ 0:73164cea9b60 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:22:23 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:73164cea9b60
1
2 CDK 0228171352
3
4 19 20 0 0 0 0 0 0 0 0999 V2000
5 -6.8855 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 -5.9293 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 -4.4503 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 -3.9276 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 -2.4486 1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -1.4924 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -0.0134 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 0.5094 1.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 0.9428 -0.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14 2.4218 -0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 3.3780 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 4.8570 -1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 5.3797 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 6.8587 0.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 4.4235 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 2.9445 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 -2.0152 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 -1.0590 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23 -3.4941 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24 1 2 1 0 0 0 0
25 2 3 1 0 0 0 0
26 3 4 2 0 0 0 0
27 4 5 1 0 0 0 0
28 5 6 2 0 0 0 0
29 6 7 1 0 0 0 0
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31 7 9 1 0 0 0 0
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33 10 11 2 0 0 0 0
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35 12 13 2 0 0 0 0
36 13 14 1 0 0 0 0
37 13 15 1 0 0 0 0
38 15 16 2 0 0 0 0
39 6 17 1 0 0 0 0
40 17 18 1 0 0 0 0
41 17 19 2 0 0 0 0
42 19 3 1 0 0 0 0
43 16 10 1 0 0 0 0
44 M END
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47
48 > <source_uuid>
49 33509b1f-56f4-4a43-bc9f-5aea174b9dad
50
51 $$$$
52
53 CDK 0228171352
54
55 20 21 0 0 0 0 0 0 0 0999 V2000
56 0.1344 2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57 -0.3643 0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58 0.6115 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59 2.0860 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60 3.0618 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61 4.5363 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62 5.0350 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63 6.5095 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
64 4.0592 1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65 2.5847 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66 -1.8388 0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67 -2.8146 1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68 -4.2891 1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69 -5.2649 2.4523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
70 -4.7878 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71 -3.8120 -1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72 -2.3375 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73 -1.3617 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74 0.1128 -1.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75 -1.8604 -3.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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97 M CHG 1 18 1
98 M CHG 1 20 -1
99 M END
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102
103 > <source_uuid>
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105
106 $$$$
107
108 CDK 0228171352
109
110 19 20 0 0 0 0 0 0 0 0999 V2000
111 -0.8399 -3.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
112 -1.6862 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
113 -2.5325 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
114 -4.0282 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
115 -4.6776 -2.0011 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
116 -4.8745 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
117 -4.2251 1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
118 -2.7294 2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
119 -1.8831 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
120 -0.3874 0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
121 0.2620 2.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
122 0.4589 -0.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
123 1.9546 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
124 2.8008 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
125 4.2965 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
126 4.9459 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
127 6.4416 0.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
128 4.0996 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
129 2.6039 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
130 1 2 3 0 0 0 0
131 2 3 1 0 0 0 0
132 3 4 2 0 0 0 0
133 4 5 1 0 0 0 0
134 4 6 1 0 0 0 0
135 6 7 2 0 0 0 0
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137 8 9 2 0 0 0 0
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139 10 11 2 0 0 0 0
140 10 12 1 0 0 0 0
141 12 13 1 0 0 0 0
142 13 14 2 0 0 0 0
143 14 15 1 0 0 0 0
144 15 16 2 0 0 0 0
145 16 17 1 0 0 0 0
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147 18 19 2 0 0 0 0
148 9 3 1 0 0 0 0
149 19 13 1 0 0 0 0
150 M END
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153
154 > <source_uuid>
155 33509b1f-56f4-4a43-bc9f-5aea174b9dad
156
157 $$$$
158
159 CDK 0228171352
160
161 19 20 0 0 0 0 0 0 0 0999 V2000
162 -5.1843 -3.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
163 -4.4914 -2.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
164 -3.7986 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
165 -4.6043 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
166 -3.9115 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
167 -2.4129 1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
168 -1.7201 3.2101 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
169 -1.6072 0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
170 -0.1086 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
171 0.5842 2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
172 0.6972 -0.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
173 2.1957 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
174 3.0015 -1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
175 4.5001 -1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
176 5.1929 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
177 6.6915 -0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
178 4.3872 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
179 2.8886 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
180 -2.3000 -0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
181 1 2 3 0 0 0 0
182 2 3 1 0 0 0 0
183 3 4 2 0 0 0 0
184 4 5 1 0 0 0 0
185 5 6 2 0 0 0 0
186 6 7 1 0 0 0 0
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193 13 14 1 0 0 0 0
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201 M END
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204
205 > <source_uuid>
206 33509b1f-56f4-4a43-bc9f-5aea174b9dad
207
208 $$$$
209
210 CDK 0228171352
211
212 18 19 0 0 0 0 0 0 0 0999 V2000
213 -6.1593 -0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
214 -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
215 -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
216 -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
217 -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
218 -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
219 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
220 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
221 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
222 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
223 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
224 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
225 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
226 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
227 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
228 -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
229 -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
230 -4.3883 -2.4353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
231 1 2 1 0 0 0 0
232 2 3 2 0 0 0 0
233 3 4 1 0 0 0 0
234 4 5 2 0 0 0 0
235 5 6 1 0 0 0 0
236 6 7 2 0 0 0 0
237 6 8 1 0 0 0 0
238 8 9 1 0 0 0 0
239 9 10 2 0 0 0 0
240 10 11 1 0 0 0 0
241 11 12 2 0 0 0 0
242 12 13 1 0 0 0 0
243 12 14 1 0 0 0 0
244 14 15 2 0 0 0 0
245 5 16 1 0 0 0 0
246 16 17 2 0 0 0 0
247 17 18 1 0 0 0 0
248 17 2 1 0 0 0 0
249 15 9 1 0 0 0 0
250 M END
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252 e797baee-1ef0-4e16-a52b-c46cee9c3816
253
254 > <source_uuid>
255 33509b1f-56f4-4a43-bc9f-5aea174b9dad
256
257 $$$$
258
259 CDK 0228171352
260
261 21 23 0 0 0 0 0 0 0 0999 V2000
262 -1.2594 -2.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
263 -0.5466 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264 -1.3332 0.3953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
265 -2.8326 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
266 -3.6192 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
267 -5.1186 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
268 -5.8314 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
269 -7.3308 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
270 -5.0448 -1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
271 -3.5454 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
272 0.9528 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
273 1.7394 -2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
274 3.2388 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
275 3.9516 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
276 5.4510 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
277 6.1638 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
278 5.3772 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
279 3.8778 1.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
280 3.1650 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
281 1.6656 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
282 0.8790 1.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
283 1 2 2 0 0 0 0
284 2 3 1 0 0 0 0
285 3 4 1 0 0 0 0
286 4 5 2 0 0 0 0
287 5 6 1 0 0 0 0
288 6 7 2 0 0 0 0
289 7 8 1 0 0 0 0
290 7 9 1 0 0 0 0
291 9 10 2 0 0 0 0
292 2 11 1 0 0 0 0
293 11 12 2 0 0 0 0
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295 13 14 2 0 0 0 0
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299 17 18 2 0 0 0 0
300 18 19 1 0 0 0 0
301 19 20 2 0 0 0 0
302 20 21 1 0 0 0 0
303 10 4 1 0 0 0 0
304 20 11 1 0 0 0 0
305 19 14 1 0 0 0 0
306 M END
307 > <reactant_uuid>
308 b22bca35-9de8-4b75-a678-3407df74df63
309
310 > <source_uuid>
311 33509b1f-56f4-4a43-bc9f-5aea174b9dad
312
313 $$$$
314
315 CDK 0228171352
316
317 21 23 0 0 0 0 0 0 0 0999 V2000
318 -0.2923 1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
319 -0.0554 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
320 -1.2198 -0.9907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
321 -2.6209 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
322 -2.8578 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
323 -4.2590 1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
324 -5.4233 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
325 -6.8244 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
326 -5.1864 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
327 -3.7852 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
328 1.3457 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
329 1.5826 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
330 0.4183 -3.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
331 2.9838 -2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
332 4.1481 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
333 3.9112 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
334 5.0755 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
335 4.8387 2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
336 3.4375 2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
337 2.2732 1.8464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
338 2.5100 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
339 1 2 2 0 0 0 0
340 2 3 1 0 0 0 0
341 3 4 1 0 0 0 0
342 4 5 2 0 0 0 0
343 5 6 1 0 0 0 0
344 6 7 2 0 0 0 0
345 7 8 1 0 0 0 0
346 7 9 1 0 0 0 0
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348 2 11 1 0 0 0 0
349 11 12 2 0 0 0 0
350 12 13 1 0 0 0 0
351 12 14 1 0 0 0 0
352 14 15 2 0 0 0 0
353 15 16 1 0 0 0 0
354 16 17 2 0 0 0 0
355 17 18 1 0 0 0 0
356 18 19 2 0 0 0 0
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359 10 4 1 0 0 0 0
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361 21 16 1 0 0 0 0
362 M END
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364 ac5ad4e3-e047-4d72-aa94-cc59ef184e5b
365
366 > <source_uuid>
367 33509b1f-56f4-4a43-bc9f-5aea174b9dad
368
369 $$$$
370
371 CDK 0228171352
372
373 20 21 0 0 0 0 0 0 0 0999 V2000
374 -4.8412 -3.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
375 -4.2252 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
376 -3.6092 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
377 -4.4856 0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
378 -3.8696 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
379 -2.3771 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
380 -1.7611 2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
381 -2.6376 4.1081 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
382 -1.5007 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
383 -0.0083 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
384 0.6077 1.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
385 0.8682 -0.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
386 2.3606 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
387 3.2371 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
388 4.7295 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 5.3455 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
390 6.8380 -0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
391 4.4691 0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 2.9766 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 -2.1167 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 1 2 3 0 0 0 0
395 2 3 1 0 0 0 0
396 3 4 2 0 0 0 0
397 4 5 1 0 0 0 0
398 5 6 2 0 0 0 0
399 6 7 1 0 0 0 0
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401 6 9 1 0 0 0 0
402 9 10 1 0 0 0 0
403 10 11 2 0 0 0 0
404 10 12 1 0 0 0 0
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413 20 3 1 0 0 0 0
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415 M END
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418
419 > <source_uuid>
420 33509b1f-56f4-4a43-bc9f-5aea174b9dad
421
422 $$$$
423
424 CDK 0228171352
425
426 18 19 0 0 0 0 0 0 0 0999 V2000
427 0.1857 2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
428 -0.4447 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
429 0.4188 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
430 1.9128 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
431 2.7763 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
432 4.2703 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
433 4.9007 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
434 6.3946 0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
435 4.0371 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
436 2.5432 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
437 -1.9387 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
438 -2.8022 1.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
439 -4.2962 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
440 -4.9266 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
441 -4.0630 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
442 -4.6934 -2.2344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
443 -2.5691 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
444 -1.7055 -1.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
445 1 2 2 0 0 0 0
446 2 3 1 0 0 0 0
447 3 4 1 0 0 0 0
448 4 5 2 0 0 0 0
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455 11 12 2 0 0 0 0
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457 13 14 2 0 0 0 0
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460 15 17 2 0 0 0 0
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462 10 4 1 0 0 0 0
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464 M END
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466 f0a5bed1-c853-4b79-a075-80c580c90024
467
468 > <source_uuid>
469 33509b1f-56f4-4a43-bc9f-5aea174b9dad
470
471 $$$$
472
473 CDK 0228171352
474
475 19 20 0 0 0 0 0 0 0 0999 V2000
476 -7.3987 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
477 -5.9116 -0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
478 -4.4244 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
479 -3.8506 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
480 -2.3635 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
481 -1.4501 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
482 0.0370 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
483 0.6108 2.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
484 0.9503 -0.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
485 2.4375 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
486 3.3508 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
487 4.8379 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
488 5.4117 0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
489 6.8989 0.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
490 4.4984 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
491 3.0113 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
492 -2.0240 -0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
493 -1.1106 -2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
494 -3.5111 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
495 1 2 3 0 0 0 0
496 2 3 1 0 0 0 0
497 3 4 2 0 0 0 0
498 4 5 1 0 0 0 0
499 5 6 2 0 0 0 0
500 6 7 1 0 0 0 0
501 7 8 2 0 0 0 0
502 7 9 1 0 0 0 0
503 9 10 1 0 0 0 0
504 10 11 2 0 0 0 0
505 11 12 1 0 0 0 0
506 12 13 2 0 0 0 0
507 13 14 1 0 0 0 0
508 13 15 1 0 0 0 0
509 15 16 2 0 0 0 0
510 6 17 1 0 0 0 0
511 17 18 1 0 0 0 0
512 17 19 2 0 0 0 0
513 19 3 1 0 0 0 0
514 16 10 1 0 0 0 0
515 M END
516 > <reactant_uuid>
517 fb200304-faaf-4632-a4ba-abd2e7aebb08
518
519 > <source_uuid>
520 33509b1f-56f4-4a43-bc9f-5aea174b9dad
521
522 $$$$
523
524 CDK 0228171352
525
526 20 21 0 0 0 0 0 0 0 0999 V2000
527 6.3919 -2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
528 5.8485 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
529 4.3660 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
530 3.4269 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
531 1.9444 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
532 1.4010 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
533 -0.0815 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
534 -0.6249 1.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
535 -1.0206 -0.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
536 -2.5031 -0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
537 -3.0465 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
538 -4.5290 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
539 -5.4681 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
540 -6.9506 -0.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
541 -4.9247 -1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
542 -3.4422 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
543 2.3401 1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
544 1.7967 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
545 1.2533 3.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
546 3.8226 0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
547 1 2 1 0 0 0 0
548 2 3 1 0 0 0 0
549 3 4 2 0 0 0 0
550 4 5 1 0 0 0 0
551 5 6 2 0 0 0 0
552 6 7 1 0 0 0 0
553 7 8 2 0 0 0 0
554 7 9 1 0 0 0 0
555 9 10 1 0 0 0 0
556 10 11 2 0 0 0 0
557 11 12 1 0 0 0 0
558 12 13 2 0 0 0 0
559 13 14 1 0 0 0 0
560 13 15 1 0 0 0 0
561 15 16 2 0 0 0 0
562 6 17 1 0 0 0 0
563 17 18 1 0 0 0 0
564 18 19 3 0 0 0 0
565 17 20 2 0 0 0 0
566 20 3 1 0 0 0 0
567 16 10 1 0 0 0 0
568 M END
569 > <reactant_uuid>
570 82941378-7bf6-49b8-9e3a-f371e7606eb1
571
572 > <source_uuid>
573 33509b1f-56f4-4a43-bc9f-5aea174b9dad
574
575 $$$$
576
577 CDK 0228171352
578
579 20 22 0 0 0 0 0 0 0 0999 V2000
580 -4.6910 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
581 -4.1055 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
582 -4.8787 0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
583 -3.8951 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
584 -4.0786 -2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
585 -2.8811 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
586 -1.5001 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
587 -1.3166 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
588 0.0645 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
589 0.2480 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
590 1.2620 -1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
591 2.6430 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
592 3.8406 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
593 5.2216 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
594 5.4051 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
595 6.7861 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
596 4.2076 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
597 2.8265 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
598 -2.5141 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
599 -2.6441 1.5640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
600 1 2 1 0 0 0 0
601 2 3 2 0 0 0 0
602 3 4 1 0 0 0 0
603 4 5 2 0 0 0 0
604 5 6 1 0 0 0 0
605 6 7 2 0 0 0 0
606 7 8 1 0 0 0 0
607 8 9 1 0 0 0 0
608 9 10 2 0 0 0 0
609 9 11 1 0 0 0 0
610 11 12 1 0 0 0 0
611 12 13 2 0 0 0 0
612 13 14 1 0 0 0 0
613 14 15 2 0 0 0 0
614 15 16 1 0 0 0 0
615 15 17 1 0 0 0 0
616 17 18 2 0 0 0 0
617 8 19 2 0 0 0 0
618 19 20 1 0 0 0 0
619 20 2 1 0 0 0 0
620 19 4 1 0 0 0 0
621 18 12 1 0 0 0 0
622 M END
623 > <reactant_uuid>
624 403b5659-2f1c-49bc-b3ab-bd94fdde3d05
625
626 > <source_uuid>
627 33509b1f-56f4-4a43-bc9f-5aea174b9dad
628
629 $$$$
630
631 CDK 0228171352
632
633 19 20 0 0 0 0 0 0 0 0999 V2000
634 0.3498 1.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
635 -0.1321 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
636 0.8570 -0.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
637 2.3282 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
638 3.3173 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
639 4.7885 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
640 5.2704 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
641 6.7416 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
642 4.2813 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
643 2.8101 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
644 -1.6033 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
645 -2.5925 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
646 -4.0636 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
647 -5.0528 2.1313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
648 -4.5456 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
649 -6.0167 -0.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
650 -3.5564 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
651 -2.0853 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
652 -1.0961 -2.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
653 1 2 2 0 0 0 0
654 2 3 1 0 0 0 0
655 3 4 1 0 0 0 0
656 4 5 2 0 0 0 0
657 5 6 1 0 0 0 0
658 6 7 2 0 0 0 0
659 7 8 1 0 0 0 0
660 7 9 1 0 0 0 0
661 9 10 2 0 0 0 0
662 2 11 1 0 0 0 0
663 11 12 2 0 0 0 0
664 12 13 1 0 0 0 0
665 13 14 1 0 0 0 0
666 13 15 2 0 0 0 0
667 15 16 1 0 0 0 0
668 15 17 1 0 0 0 0
669 17 18 2 0 0 0 0
670 18 19 1 0 0 0 0
671 10 4 1 0 0 0 0
672 18 11 1 0 0 0 0
673 M END
674 > <reactant_uuid>
675 fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0
676
677 > <source_uuid>
678 33509b1f-56f4-4a43-bc9f-5aea174b9dad
679
680 $$$$
681
682 CDK 0228171352
683
684 23 24 0 0 0 0 0 0 0 0999 V2000
685 1.8189 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
686 1.1336 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
687 1.9466 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
688 3.4448 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
689 4.2577 -1.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
690 5.7559 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
691 6.4411 -0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
692 7.9393 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
693 5.6282 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
694 4.1300 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
695 -0.3645 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
696 -1.1775 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
697 -2.6756 1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
698 -3.3609 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
699 -4.8591 0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
700 -6.3573 0.4790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
701 -4.9328 2.0508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
702 -4.7854 -0.9455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
703 -2.5480 -0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
704 -3.2333 -1.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
705 -4.7315 -2.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
706 -2.4204 -3.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
707 -1.0498 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
708 1 2 2 0 0 0 0
709 2 3 1 0 0 0 0
710 3 4 1 0 0 0 0
711 4 5 2 0 0 0 0
712 5 6 1 0 0 0 0
713 6 7 2 0 0 0 0
714 7 8 1 0 0 0 0
715 7 9 1 0 0 0 0
716 9 10 2 0 0 0 0
717 2 11 1 0 0 0 0
718 11 12 2 0 0 0 0
719 12 13 1 0 0 0 0
720 13 14 2 0 0 0 0
721 14 15 1 0 0 0 0
722 15 16 1 0 0 0 0
723 15 17 1 0 0 0 0
724 15 18 1 0 0 0 0
725 14 19 1 0 0 0 0
726 19 20 1 0 0 0 0
727 20 21 2 0 0 0 0
728 20 22 1 0 0 0 0
729 19 23 2 0 0 0 0
730 10 4 1 0 0 0 0
731 23 11 1 0 0 0 0
732 M CHG 1 20 1
733 M CHG 1 22 -1
734 M END
735 > <reactant_uuid>
736 262f46ca-066c-44f4-8233-0929e73bb8a7
737
738 > <source_uuid>
739 33509b1f-56f4-4a43-bc9f-5aea174b9dad
740
741 $$$$
742
743 CDK 0228171352
744
745 19 20 0 0 0 0 0 0 0 0999 V2000
746 -7.2483 -1.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
747 -5.7485 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
748 -4.2486 -1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
749 -3.4794 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
750 -4.2100 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
751 -3.4408 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
752 -1.9409 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
753 -1.2103 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
754 0.2895 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
755 1.0587 2.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
756 1.0201 -0.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
757 2.5199 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
758 3.2505 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
759 4.7504 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
760 5.5196 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
761 7.0194 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
762 4.7890 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
763 3.2892 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
764 -1.9796 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
765 1 2 2 0 0 0 0
766 2 3 2 3 0 0 0
767 3 4 1 0 0 0 0
768 4 5 2 0 0 0 0
769 5 6 1 0 0 0 0
770 6 7 2 0 0 0 0
771 7 8 1 0 0 0 0
772 8 9 1 0 0 0 0
773 9 10 2 0 0 0 0
774 9 11 1 0 0 0 0
775 11 12 1 0 0 0 0
776 12 13 2 0 0 0 0
777 13 14 1 0 0 0 0
778 14 15 2 0 0 0 0
779 15 16 1 0 0 0 0
780 15 17 1 0 0 0 0
781 17 18 2 0 0 0 0
782 8 19 2 0 0 0 0
783 19 4 1 0 0 0 0
784 18 12 1 0 0 0 0
785 M END
786 > <reactant_uuid>
787 389ce5d9-0b6e-484b-add2-696173286ba7
788
789 > <source_uuid>
790 33509b1f-56f4-4a43-bc9f-5aea174b9dad
791
792 $$$$
793
794 CDK 0228171352
795
796 19 20 0 0 0 0 0 0 0 0999 V2000
797 -7.5544 1.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
798 -6.5445 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
799 -5.5345 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
800 -4.0690 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
801 -3.6136 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
802 -2.1481 1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
803 -1.1382 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
804 0.3273 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
805 0.7827 1.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
806 1.3373 -0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
807 2.8027 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
808 3.8127 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
809 5.2781 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
810 5.7336 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
811 7.1990 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
812 4.7236 1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
813 3.2581 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
814 -1.5936 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
815 -3.0591 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
816 1 2 2 0 0 0 0
817 2 3 2 3 0 0 0
818 3 4 1 0 0 0 0
819 4 5 2 0 0 0 0
820 5 6 1 0 0 0 0
821 6 7 2 0 0 0 0
822 7 8 1 0 0 0 0
823 8 9 2 0 0 0 0
824 8 10 1 0 0 0 0
825 10 11 1 0 0 0 0
826 11 12 2 0 0 0 0
827 12 13 1 0 0 0 0
828 13 14 2 0 0 0 0
829 14 15 1 0 0 0 0
830 14 16 1 0 0 0 0
831 16 17 2 0 0 0 0
832 7 18 1 0 0 0 0
833 18 19 2 0 0 0 0
834 19 4 1 0 0 0 0
835 17 11 1 0 0 0 0
836 M END
837 > <reactant_uuid>
838 a5e26ae8-b372-4719-9fdb-c5edbd8abe2f
839
840 > <source_uuid>
841 33509b1f-56f4-4a43-bc9f-5aea174b9dad
842
843 $$$$
844
845 CDK 0228171352
846
847 21 22 0 0 0 0 0 0 0 0999 V2000
848 -6.9962 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
849 -5.8771 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
850 -6.1826 0.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
851 -4.4526 -1.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
852 -3.3335 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
853 -3.6389 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
854 -2.5198 2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
855 -1.0953 1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
856 -0.7898 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
857 0.6347 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
858 0.9402 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
859 1.7538 0.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
860 3.1784 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
861 3.4838 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
862 4.9083 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
863 6.0274 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
864 7.4520 -0.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
865 5.7220 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
866 4.2975 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
867 -1.9089 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
868 -1.6035 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
869 1 2 1 0 0 0 0
870 2 3 2 0 0 0 0
871 2 4 1 0 0 0 0
872 4 5 1 0 0 0 0
873 5 6 2 0 0 0 0
874 6 7 1 0 0 0 0
875 7 8 2 0 0 0 0
876 8 9 1 0 0 0 0
877 9 10 1 0 0 0 0
878 10 11 2 0 0 0 0
879 10 12 1 0 0 0 0
880 12 13 1 0 0 0 0
881 13 14 2 0 0 0 0
882 14 15 1 0 0 0 0
883 15 16 2 0 0 0 0
884 16 17 1 0 0 0 0
885 16 18 1 0 0 0 0
886 18 19 2 0 0 0 0
887 9 20 2 0 0 0 0
888 20 21 1 0 0 0 0
889 20 5 1 0 0 0 0
890 19 13 1 0 0 0 0
891 M CHG 1 6 -1
892 M CHG 1 7 -1
893 M CHG 1 8 -1
894 M END
895 > <reactant_uuid>
896 6fc4cd09-2c74-42cc-9575-38da9605d00b
897
898 > <source_uuid>
899 33509b1f-56f4-4a43-bc9f-5aea174b9dad
900
901 $$$$
902
903 CDK 0228171352
904
905 19 20 0 0 0 0 0 0 0 0999 V2000
906 -4.9896 -3.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
907 -3.8023 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
908 -2.6149 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
909 -2.8150 -0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
910 -4.2025 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
911 -4.4026 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
912 -3.2152 2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
913 -1.8277 2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
914 -1.6276 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
915 -0.2401 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
916 -0.0400 -1.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
917 0.9472 1.1631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
918 2.3347 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
919 2.5348 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
920 3.9223 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
921 5.1097 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
922 6.4972 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
923 4.9096 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
924 3.5221 1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
925 1 2 3 0 0 0 0
926 2 3 1 0 0 0 0
927 3 4 1 0 0 0 0
928 4 5 2 0 0 0 0
929 5 6 1 0 0 0 0
930 6 7 2 0 0 0 0
931 7 8 1 0 0 0 0
932 8 9 2 0 0 0 0
933 9 10 1 0 0 0 0
934 10 11 2 0 0 0 0
935 10 12 1 0 0 0 0
936 12 13 1 0 0 0 0
937 13 14 2 0 0 0 0
938 14 15 1 0 0 0 0
939 15 16 2 0 0 0 0
940 16 17 1 0 0 0 0
941 16 18 1 0 0 0 0
942 18 19 2 0 0 0 0
943 9 4 1 0 0 0 0
944 19 13 1 0 0 0 0
945 M END
946 > <reactant_uuid>
947 c31f8da7-fe52-42e7-a6a8-1fe52ac06707
948
949 > <source_uuid>
950 33509b1f-56f4-4a43-bc9f-5aea174b9dad
951
952 $$$$
953
954 CDK 0228171352
955
956 23 24 0 0 0 0 0 0 0 0999 V2000
957 5.8954 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
958 5.1657 -1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
959 3.6659 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
960 2.8958 -2.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
961 1.3959 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
962 0.6662 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
963 -0.8336 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
964 -1.6037 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
965 -1.5633 0.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
966 -3.0631 0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
967 -3.7928 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
968 -5.2926 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
969 -6.0627 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
970 -7.5625 0.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
971 -5.3330 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
972 -3.8332 -1.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
973 1.4364 0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
974 2.9362 0.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
975 3.7063 1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
976 2.9766 2.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
977 2.2469 3.9756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
978 4.2872 3.3947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
979 1.6661 1.9353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
980 1 2 1 0 0 0 0
981 2 3 1 0 0 0 0
982 3 4 2 0 0 0 0
983 4 5 1 0 0 0 0
984 5 6 2 0 0 0 0
985 6 7 1 0 0 0 0
986 7 8 2 0 0 0 0
987 7 9 1 0 0 0 0
988 9 10 1 0 0 0 0
989 10 11 2 0 0 0 0
990 11 12 1 0 0 0 0
991 12 13 2 0 0 0 0
992 13 14 1 0 0 0 0
993 13 15 1 0 0 0 0
994 15 16 2 0 0 0 0
995 6 17 1 0 0 0 0
996 17 18 2 0 0 0 0
997 18 19 1 0 0 0 0
998 19 20 1 0 0 0 0
999 20 21 1 0 0 0 0
1000 20 22 1 0 0 0 0
1001 20 23 1 0 0 0 0
1002 18 3 1 0 0 0 0
1003 16 10 1 0 0 0 0
1004 M END
1005 > <reactant_uuid>
1006 1e32e709-8c4c-4d83-b897-ce0afa9278cf
1007
1008 > <source_uuid>
1009 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1010
1011 $$$$
1012
1013 CDK 0228171352
1014
1015 19 20 0 0 0 0 0 0 0 0999 V2000
1016 5.9926 -2.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1017 4.9195 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 3.8464 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1019 2.4022 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 1.3291 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 -0.1151 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 -0.4862 -1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1023 -1.1882 0.8738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1024 -2.6324 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1025 -3.7055 1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1026 -5.1497 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1027 -5.5208 -0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1028 -6.9650 -0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1029 -4.4477 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1030 -3.0035 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 1.7003 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1032 3.1445 2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 4.2176 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1034 5.6618 1.4468 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1035 1 2 3 0 0 0 0
1036 2 3 1 0 0 0 0
1037 3 4 2 0 0 0 0
1038 4 5 1 0 0 0 0
1039 5 6 1 0 0 0 0
1040 6 7 2 0 0 0 0
1041 6 8 1 0 0 0 0
1042 8 9 1 0 0 0 0
1043 9 10 2 0 0 0 0
1044 10 11 1 0 0 0 0
1045 11 12 2 0 0 0 0
1046 12 13 1 0 0 0 0
1047 12 14 1 0 0 0 0
1048 14 15 2 0 0 0 0
1049 5 16 2 0 0 0 0
1050 16 17 1 0 0 0 0
1051 17 18 2 0 0 0 0
1052 18 19 1 0 0 0 0
1053 18 3 1 0 0 0 0
1054 15 9 1 0 0 0 0
1055 M END
1056 > <reactant_uuid>
1057 bceee27f-6e8e-435b-b382-c134becb9603
1058
1059 > <source_uuid>
1060 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1061
1062 $$$$
1063
1064 CDK 0228171352
1065
1066 20 21 0 0 0 0 0 0 0 0999 V2000
1067 -6.3117 -2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1068 -5.5045 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1069 -6.1958 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1070 -4.0060 -1.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1071 -3.1988 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1072 -3.8901 1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1073 -3.0830 2.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1074 -1.5845 2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1075 -0.8931 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1076 0.6054 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1077 1.4126 2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1078 1.2967 -0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1079 2.7952 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1080 3.4866 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1081 4.9851 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1082 5.7922 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1083 7.2907 -0.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1084 5.1009 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1085 3.6024 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1086 -1.7003 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1087 1 2 1 0 0 0 0
1088 2 3 2 0 0 0 0
1089 2 4 1 0 0 0 0
1090 4 5 1 0 0 0 0
1091 5 6 2 0 0 0 0
1092 6 7 1 0 0 0 0
1093 7 8 2 0 0 0 0
1094 8 9 1 0 0 0 0
1095 9 10 1 0 0 0 0
1096 10 11 2 0 0 0 0
1097 10 12 1 0 0 0 0
1098 12 13 1 0 0 0 0
1099 13 14 2 0 0 0 0
1100 14 15 1 0 0 0 0
1101 15 16 2 0 0 0 0
1102 16 17 1 0 0 0 0
1103 16 18 1 0 0 0 0
1104 18 19 2 0 0 0 0
1105 9 20 2 0 0 0 0
1106 20 5 1 0 0 0 0
1107 19 13 1 0 0 0 0
1108 M END
1109 > <reactant_uuid>
1110 f4e4b247-6731-40e4-9f55-97755983400a
1111
1112 > <source_uuid>
1113 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1114
1115 $$$$
1116
1117 CDK 0228171352
1118
1119 18 19 0 0 0 0 0 0 0 0999 V2000
1120 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1121 -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1122 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1123 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1124 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1125 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1126 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1127 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1128 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1129 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1130 -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1131 -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1132 -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1133 -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1134 -6.1593 -0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1135 -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1136 -4.3883 -2.4353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1137 -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1138 1 2 2 0 0 0 0
1139 2 3 1 0 0 0 0
1140 3 4 1 0 0 0 0
1141 4 5 2 0 0 0 0
1142 5 6 1 0 0 0 0
1143 6 7 2 0 0 0 0
1144 7 8 1 0 0 0 0
1145 7 9 1 0 0 0 0
1146 9 10 2 0 0 0 0
1147 2 11 1 0 0 0 0
1148 11 12 2 0 0 0 0
1149 12 13 1 0 0 0 0
1150 13 14 2 0 0 0 0
1151 14 15 1 0 0 0 0
1152 14 16 1 0 0 0 0
1153 16 17 1 0 0 0 0
1154 16 18 2 0 0 0 0
1155 10 4 1 0 0 0 0
1156 18 11 1 0 0 0 0
1157 M END
1158 > <reactant_uuid>
1159 a2ecdb48-22f3-459e-891d-85618c3baaf7
1160
1161 > <source_uuid>
1162 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1163
1164 $$$$
1165
1166 CDK 0228171352
1167
1168 25 27 0 0 0 0 0 0 0 0999 V2000
1169 -8.7520 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1170 -7.8917 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1171 -8.5256 -1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1172 -6.3974 -0.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1173 -5.7634 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1174 -4.2691 1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1175 -3.4088 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1176 -1.9145 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1177 -1.0542 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1178 0.4401 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1179 1.0741 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1180 2.5684 0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1181 3.2023 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1182 3.4287 -0.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1183 4.9230 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1184 5.7833 -1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1185 7.2776 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1186 7.9116 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1187 9.4059 -0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1188 7.0513 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1189 5.5570 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1190 0.2138 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1191 -1.2805 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1192 -4.0428 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1193 -5.5371 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1194 1 2 1 0 0 0 0
1195 2 3 2 0 0 0 0
1196 2 4 1 0 0 0 0
1197 4 5 1 0 0 0 0
1198 5 6 1 0 0 0 0
1199 6 7 1 0 0 0 0
1200 7 8 1 0 0 0 0
1201 8 9 2 0 0 0 0
1202 9 10 1 0 0 0 0
1203 10 11 2 0 0 0 0
1204 11 12 1 0 0 0 0
1205 12 13 2 0 0 0 0
1206 12 14 1 0 0 0 0
1207 14 15 1 0 0 0 0
1208 15 16 2 0 0 0 0
1209 16 17 1 0 0 0 0
1210 17 18 2 0 0 0 0
1211 18 19 1 0 0 0 0
1212 18 20 1 0 0 0 0
1213 20 21 2 0 0 0 0
1214 11 22 1 0 0 0 0
1215 22 23 2 0 0 0 0
1216 7 24 1 0 0 0 0
1217 24 25 1 0 0 0 0
1218 25 4 1 0 0 0 0
1219 23 8 1 0 0 0 0
1220 21 15 1 0 0 0 0
1221 M END
1222 > <reactant_uuid>
1223 644e0fe8-9653-475c-a9f2-bd7525fb2895
1224
1225 > <source_uuid>
1226 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1227
1228 $$$$
1229
1230 CDK 0228171352
1231
1232 20 21 0 0 0 0 0 0 0 0999 V2000
1233 0.9477 2.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1234 0.1713 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1235 0.8945 -0.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1236 2.3942 -0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 3.1174 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 4.6171 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 5.3935 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1240 6.8932 -0.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1241 4.6703 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1242 3.1706 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1243 -1.3284 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1244 -2.0517 2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1245 -3.5513 2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1246 -4.3278 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1247 -3.6046 -0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1248 -4.3810 -1.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1249 -3.6578 -2.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1250 -5.8807 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1251 -2.1049 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1252 -1.3816 -1.5309 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1253 1 2 2 0 0 0 0
1254 2 3 1 0 0 0 0
1255 3 4 1 0 0 0 0
1256 4 5 2 0 0 0 0
1257 5 6 1 0 0 0 0
1258 6 7 2 0 0 0 0
1259 7 8 1 0 0 0 0
1260 7 9 1 0 0 0 0
1261 9 10 2 0 0 0 0
1262 2 11 1 0 0 0 0
1263 11 12 2 0 0 0 0
1264 12 13 1 0 0 0 0
1265 13 14 2 0 0 0 0
1266 14 15 1 0 0 0 0
1267 15 16 1 0 0 0 0
1268 16 17 2 0 0 0 0
1269 16 18 1 0 0 0 0
1270 15 19 2 0 0 0 0
1271 19 20 1 0 0 0 0
1272 10 4 1 0 0 0 0
1273 19 11 1 0 0 0 0
1274 M CHG 1 16 1
1275 M CHG 1 18 -1
1276 M END
1277 > <reactant_uuid>
1278 2c97e86b-5abe-4da7-9cf2-e1a61578ac99
1279
1280 > <source_uuid>
1281 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1282
1283 $$$$
1284
1285 CDK 0228171352
1286
1287 18 19 0 0 0 0 0 0 0 0999 V2000
1288 -1.4938 -2.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1289 -2.4223 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 -3.9068 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 -4.8353 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 -6.3198 -0.2591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1293 -4.2792 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 -2.7947 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1295 -1.8663 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1296 -0.3818 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 0.1743 1.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1298 0.5467 -0.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1299 2.0312 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 2.9597 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1301 4.4442 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1302 5.0002 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1303 6.4847 0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1304 4.0718 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1305 2.5873 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1306 1 2 1 0 0 0 0
1307 2 3 2 0 0 0 0
1308 3 4 1 0 0 0 0
1309 4 5 1 0 0 0 0
1310 4 6 2 0 0 0 0
1311 6 7 1 0 0 0 0
1312 7 8 2 0 0 0 0
1313 8 9 1 0 0 0 0
1314 9 10 2 0 0 0 0
1315 9 11 1 0 0 0 0
1316 11 12 1 0 0 0 0
1317 12 13 2 0 0 0 0
1318 13 14 1 0 0 0 0
1319 14 15 2 0 0 0 0
1320 15 16 1 0 0 0 0
1321 15 17 1 0 0 0 0
1322 17 18 2 0 0 0 0
1323 8 2 1 0 0 0 0
1324 18 12 1 0 0 0 0
1325 M END
1326 > <reactant_uuid>
1327 03c1c287-a901-400f-b7e1-144459420b54
1328
1329 > <source_uuid>
1330 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1331
1332 $$$$
1333
1334 CDK 0228171352
1335
1336 21 23 0 0 0 0 0 0 0 0999 V2000
1337 1.0747 -3.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1338 1.7645 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1339 3.2630 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1340 3.9528 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1341 5.4512 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1342 6.1410 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1343 5.3323 2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1344 3.8339 2.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1345 3.1441 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1346 1.6457 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1347 0.9559 -0.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1348 -0.5425 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1349 -1.2323 -1.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1350 -1.3512 0.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1351 -2.8496 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1352 -3.6582 1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1353 -5.1567 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1354 -5.8465 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1355 -7.3449 0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1356 -5.0378 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1357 -3.5394 -0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1358 1 2 1 0 0 0 0
1359 2 3 2 0 0 0 0
1360 3 4 1 0 0 0 0
1361 4 5 2 0 0 0 0
1362 5 6 1 0 0 0 0
1363 6 7 2 0 0 0 0
1364 7 8 1 0 0 0 0
1365 8 9 2 0 0 0 0
1366 9 10 1 0 0 0 0
1367 10 11 2 0 0 0 0
1368 11 12 1 0 0 0 0
1369 12 13 2 0 0 0 0
1370 12 14 1 0 0 0 0
1371 14 15 1 0 0 0 0
1372 15 16 2 0 0 0 0
1373 16 17 1 0 0 0 0
1374 17 18 2 0 0 0 0
1375 18 19 1 0 0 0 0
1376 18 20 1 0 0 0 0
1377 20 21 2 0 0 0 0
1378 11 2 1 0 0 0 0
1379 21 15 1 0 0 0 0
1380 9 4 1 0 0 0 0
1381 M END
1382 > <reactant_uuid>
1383 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0
1384
1385 > <source_uuid>
1386 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1387
1388 $$$$
1389
1390 CDK 0228171352
1391
1392 19 20 0 0 0 0 0 0 0 0999 V2000
1393 -2.4102 -3.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1394 -1.7964 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1395 -0.3042 -1.6806 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1396 -2.6747 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1397 -4.1669 -0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1398 -5.0453 0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1399 -4.4314 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1400 -2.9392 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1401 -2.0609 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1402 -0.5687 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1403 0.0452 2.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1404 0.3097 -0.3119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1405 1.8019 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1406 2.6802 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1407 4.1724 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1408 4.7863 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1409 6.2785 0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1410 3.9080 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1411 2.4157 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1412 1 2 2 0 0 0 0
1413 2 3 1 0 0 0 0
1414 2 4 1 0 0 0 0
1415 4 5 2 0 0 0 0
1416 5 6 1 0 0 0 0
1417 6 7 2 0 0 0 0
1418 7 8 1 0 0 0 0
1419 8 9 2 0 0 0 0
1420 9 10 1 0 0 0 0
1421 10 11 2 0 0 0 0
1422 10 12 1 0 0 0 0
1423 12 13 1 0 0 0 0
1424 13 14 2 0 0 0 0
1425 14 15 1 0 0 0 0
1426 15 16 2 0 0 0 0
1427 16 17 1 0 0 0 0
1428 16 18 1 0 0 0 0
1429 18 19 2 0 0 0 0
1430 9 4 1 0 0 0 0
1431 19 13 1 0 0 0 0
1432 M END
1433 > <reactant_uuid>
1434 1bda08d2-8768-4747-8d24-fdddef3a8bf1
1435
1436 > <source_uuid>
1437 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1438
1439 $$$$
1440
1441 CDK 0228171352
1442
1443 20 21 0 0 0 0 0 0 0 0999 V2000
1444 -5.0554 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1445 -4.2564 -1.3976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1446 -2.9869 -2.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1447 -5.5259 -0.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1448 -3.4574 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1449 -4.1573 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1450 -3.3583 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1451 -1.8594 2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1452 -1.1595 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1453 0.3394 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1454 1.1384 2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1455 1.0393 -0.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1456 2.5382 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1457 3.2382 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1458 4.7371 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1459 5.5361 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1460 7.0350 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1461 4.8361 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1462 3.3372 0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1463 -1.9585 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1464 1 2 1 0 0 0 0
1465 2 3 2 0 0 0 0
1466 2 4 2 0 0 0 0
1467 2 5 1 0 0 0 0
1468 5 6 2 0 0 0 0
1469 6 7 1 0 0 0 0
1470 7 8 2 0 0 0 0
1471 8 9 1 0 0 0 0
1472 9 10 1 0 0 0 0
1473 10 11 2 0 0 0 0
1474 10 12 1 0 0 0 0
1475 12 13 1 0 0 0 0
1476 13 14 2 0 0 0 0
1477 14 15 1 0 0 0 0
1478 15 16 2 0 0 0 0
1479 16 17 1 0 0 0 0
1480 16 18 1 0 0 0 0
1481 18 19 2 0 0 0 0
1482 9 20 2 0 0 0 0
1483 20 5 1 0 0 0 0
1484 19 13 1 0 0 0 0
1485 M END
1486 > <reactant_uuid>
1487 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462
1488
1489 > <source_uuid>
1490 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1491
1492 $$$$
1493
1494 CDK 0228171352
1495
1496 18 19 0 0 0 0 0 0 0 0999 V2000
1497 0.2236 1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1498 -0.2920 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1499 0.6700 -0.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1500 2.1477 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1501 3.1098 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1502 4.5875 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1503 5.1031 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1504 6.5808 0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1505 4.1410 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1506 2.6633 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1507 -1.7697 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1508 -2.7318 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1509 -4.2095 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1510 -5.1715 2.2481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1511 -4.7251 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1512 -3.7631 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1513 -4.2787 -2.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1514 -2.2854 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1515 1 2 2 0 0 0 0
1516 2 3 1 0 0 0 0
1517 3 4 1 0 0 0 0
1518 4 5 2 0 0 0 0
1519 5 6 1 0 0 0 0
1520 6 7 2 0 0 0 0
1521 7 8 1 0 0 0 0
1522 7 9 1 0 0 0 0
1523 9 10 2 0 0 0 0
1524 2 11 1 0 0 0 0
1525 11 12 2 0 0 0 0
1526 12 13 1 0 0 0 0
1527 13 14 1 0 0 0 0
1528 13 15 2 0 0 0 0
1529 15 16 1 0 0 0 0
1530 16 17 1 0 0 0 0
1531 16 18 2 0 0 0 0
1532 10 4 1 0 0 0 0
1533 18 11 1 0 0 0 0
1534 M END
1535 > <reactant_uuid>
1536 be720833-54c6-469a-bb5f-7c671691e9a8
1537
1538 > <source_uuid>
1539 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1540
1541 $$$$
1542
1543 CDK 0228171352
1544
1545 19 20 0 0 0 0 0 0 0 0999 V2000
1546 -5.6524 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1547 -4.1600 -2.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1548 -3.5444 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1549 -4.4212 0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1550 -3.8056 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1551 -4.6824 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1552 -2.3132 1.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1553 -1.4364 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1554 0.0560 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1555 0.6716 1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1556 0.9328 -0.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1557 2.4252 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1558 3.3020 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1559 4.7944 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1560 5.4100 -0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1561 6.9024 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1562 4.5332 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1563 3.0408 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1564 -2.0520 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1565 1 2 1 0 0 0 0
1566 2 3 1 0 0 0 0
1567 3 4 2 0 0 0 0
1568 4 5 1 0 0 0 0
1569 5 6 1 0 0 0 0
1570 5 7 2 0 0 0 0
1571 7 8 1 0 0 0 0
1572 8 9 1 0 0 0 0
1573 9 10 2 0 0 0 0
1574 9 11 1 0 0 0 0
1575 11 12 1 0 0 0 0
1576 12 13 2 0 0 0 0
1577 13 14 1 0 0 0 0
1578 14 15 2 0 0 0 0
1579 15 16 1 0 0 0 0
1580 15 17 1 0 0 0 0
1581 17 18 2 0 0 0 0
1582 8 19 2 0 0 0 0
1583 19 3 1 0 0 0 0
1584 18 12 1 0 0 0 0
1585 M END
1586 > <reactant_uuid>
1587 b187b254-8cdd-4798-80e0-d32a4a9a965e
1588
1589 > <source_uuid>
1590 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1591
1592 $$$$
1593
1594 CDK 0228171352
1595
1596 20 21 0 0 0 0 0 0 0 0999 V2000
1597 -6.5024 1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1598 -5.6304 0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1599 -4.1374 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1600 -3.5164 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1601 -2.0234 1.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1602 -1.1514 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1603 0.3415 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1604 0.9625 2.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1605 1.2135 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1606 2.7065 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1607 3.5785 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1608 5.0715 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1609 5.6925 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1610 7.1855 0.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1611 4.8205 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1612 3.3275 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1613 -1.7724 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1614 -3.2654 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1615 -3.8864 -2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1616 -3.0144 -3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1617 1 2 1 0 0 0 0
1618 2 3 1 0 0 0 0
1619 3 4 2 0 0 0 0
1620 4 5 1 0 0 0 0
1621 5 6 2 0 0 0 0
1622 6 7 1 0 0 0 0
1623 7 8 2 0 0 0 0
1624 7 9 1 0 0 0 0
1625 9 10 1 0 0 0 0
1626 10 11 2 0 0 0 0
1627 11 12 1 0 0 0 0
1628 12 13 2 0 0 0 0
1629 13 14 1 0 0 0 0
1630 13 15 1 0 0 0 0
1631 15 16 2 0 0 0 0
1632 6 17 1 0 0 0 0
1633 17 18 2 0 0 0 0
1634 18 19 1 0 0 0 0
1635 19 20 1 0 0 0 0
1636 18 3 1 0 0 0 0
1637 16 10 1 0 0 0 0
1638 M END
1639 > <reactant_uuid>
1640 84080cb2-47c0-45d1-b6b3-75c35dfa640b
1641
1642 > <source_uuid>
1643 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1644
1645 $$$$
1646
1647 CDK 0228171352
1648
1649 21 22 0 0 0 0 0 0 0 0999 V2000
1650 -5.4643 0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1651 -3.9673 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1652 -3.2999 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1653 -4.1296 3.0884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1654 -1.8029 1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1655 -0.9731 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1656 0.5239 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1657 1.1913 2.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1658 1.3536 -0.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1659 2.8507 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1660 3.6804 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1661 5.1775 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1662 5.8448 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1663 7.3419 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1664 5.0151 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1665 3.5181 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1666 -1.6405 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1667 -3.1376 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1668 -3.8049 -2.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1669 -5.3020 -2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1670 -2.9752 -3.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1671 1 2 1 0 0 0 0
1672 2 3 2 0 0 0 0
1673 3 4 1 0 0 0 0
1674 3 5 1 0 0 0 0
1675 5 6 2 0 0 0 0
1676 6 7 1 0 0 0 0
1677 7 8 2 0 0 0 0
1678 7 9 1 0 0 0 0
1679 9 10 1 0 0 0 0
1680 10 11 2 0 0 0 0
1681 11 12 1 0 0 0 0
1682 12 13 2 0 0 0 0
1683 13 14 1 0 0 0 0
1684 13 15 1 0 0 0 0
1685 15 16 2 0 0 0 0
1686 6 17 1 0 0 0 0
1687 17 18 2 0 0 0 0
1688 18 19 1 0 0 0 0
1689 19 20 2 0 0 0 0
1690 19 21 1 0 0 0 0
1691 18 2 1 0 0 0 0
1692 16 10 1 0 0 0 0
1693 M CHG 1 19 1
1694 M CHG 1 21 -1
1695 M END
1696 > <reactant_uuid>
1697 f5b33b09-d3da-4354-9b02-5b5afc0d58e9
1698
1699 > <source_uuid>
1700 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1701
1702 $$$$
1703
1704 CDK 0228171352
1705
1706 20 21 0 0 0 0 0 0 0 0999 V2000
1707 1.1002 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1708 0.3648 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1709 1.1293 -0.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1710 2.6292 -0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1711 3.3937 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1712 4.8936 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1713 5.6290 -0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1714 7.1289 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1715 4.8645 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1716 3.3646 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1717 -1.1351 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1718 -1.8996 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1719 -3.3995 2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1720 -4.1349 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1721 -5.6348 0.8463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1722 -3.3704 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1723 -4.1059 -1.7348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1724 -5.6058 -1.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1725 -3.3414 -3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1726 -1.8705 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1727 1 2 2 0 0 0 0
1728 2 3 1 0 0 0 0
1729 3 4 1 0 0 0 0
1730 4 5 2 0 0 0 0
1731 5 6 1 0 0 0 0
1732 6 7 2 0 0 0 0
1733 7 8 1 0 0 0 0
1734 7 9 1 0 0 0 0
1735 9 10 2 0 0 0 0
1736 2 11 1 0 0 0 0
1737 11 12 2 0 0 0 0
1738 12 13 1 0 0 0 0
1739 13 14 2 0 0 0 0
1740 14 15 1 0 0 0 0
1741 14 16 1 0 0 0 0
1742 16 17 1 0 0 0 0
1743 17 18 2 0 0 0 0
1744 17 19 1 0 0 0 0
1745 16 20 2 0 0 0 0
1746 10 4 1 0 0 0 0
1747 20 11 1 0 0 0 0
1748 M CHG 1 17 1
1749 M CHG 1 19 -1
1750 M END
1751 > <reactant_uuid>
1752 f8851b20-4f97-4a1c-a06e-129986c791fc
1753
1754 > <source_uuid>
1755 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1756
1757 $$$$
1758
1759 CDK 0228171352
1760
1761 19 20 0 0 0 0 0 0 0 0999 V2000
1762 -1.8586 -3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1763 -1.3583 -2.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1764 -2.3328 -1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1765 -3.8076 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1766 -4.7821 -0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1767 -4.2818 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1768 -5.2562 2.3621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1769 -2.8069 1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1770 -1.8325 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1771 -0.3576 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1772 0.1427 2.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1773 0.6168 -0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1774 2.0917 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1775 3.0661 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1776 4.5409 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1777 5.0413 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1778 6.5161 0.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1779 4.0668 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1780 2.5920 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1781 1 2 1 0 0 0 0
1782 2 3 1 0 0 0 0
1783 3 4 2 0 0 0 0
1784 4 5 1 0 0 0 0
1785 5 6 2 0 0 0 0
1786 6 7 1 0 0 0 0
1787 6 8 1 0 0 0 0
1788 8 9 2 0 0 0 0
1789 9 10 1 0 0 0 0
1790 10 11 2 0 0 0 0
1791 10 12 1 0 0 0 0
1792 12 13 1 0 0 0 0
1793 13 14 2 0 0 0 0
1794 14 15 1 0 0 0 0
1795 15 16 2 0 0 0 0
1796 16 17 1 0 0 0 0
1797 16 18 1 0 0 0 0
1798 18 19 2 0 0 0 0
1799 9 3 1 0 0 0 0
1800 19 13 1 0 0 0 0
1801 M CHG 1 4 -1
1802 M CHG 1 5 -1
1803 M CHG 1 8 -1
1804 M END
1805 > <reactant_uuid>
1806 fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef
1807
1808 > <source_uuid>
1809 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1810
1811 $$$$
1812
1813 CDK 0228171352
1814
1815 18 19 0 0 0 0 0 0 0 0999 V2000
1816 0.1743 1.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1817 -0.3818 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1818 0.5467 -0.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1819 2.0312 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1820 2.9597 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1821 4.4442 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1822 5.0002 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1823 6.4847 0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1824 4.0718 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1825 2.5873 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1826 -1.8663 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1827 -2.7947 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1828 -4.2792 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1829 -4.8353 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1830 -6.3198 -0.2591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1831 -3.9068 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1832 -2.4223 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1833 -1.4938 -2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1834 1 2 2 0 0 0 0
1835 2 3 1 0 0 0 0
1836 3 4 1 0 0 0 0
1837 4 5 2 0 0 0 0
1838 5 6 1 0 0 0 0
1839 6 7 2 0 0 0 0
1840 7 8 1 0 0 0 0
1841 7 9 1 0 0 0 0
1842 9 10 2 0 0 0 0
1843 2 11 1 0 0 0 0
1844 11 12 2 0 0 0 0
1845 12 13 1 0 0 0 0
1846 13 14 2 0 0 0 0
1847 14 15 1 0 0 0 0
1848 14 16 1 0 0 0 0
1849 16 17 2 0 0 0 0
1850 17 18 1 0 0 0 0
1851 10 4 1 0 0 0 0
1852 17 11 1 0 0 0 0
1853 M END
1854 > <reactant_uuid>
1855 fb896516-870f-46e4-b84f-88e47be50ca8
1856
1857 > <source_uuid>
1858 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1859
1860 $$$$
1861
1862 CDK 0228171352
1863
1864 19 21 0 0 0 0 0 0 0 0999 V2000
1865 0.5903 1.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1866 0.1553 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1867 1.1810 -0.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1868 2.6417 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1869 3.6674 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1870 5.1281 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1871 5.5631 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1872 7.0238 0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1873 4.5374 1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1874 3.0767 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1875 -1.3055 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1876 -1.7405 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1877 -3.2012 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1878 -4.2269 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1879 -5.7266 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1880 -6.2184 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1881 -5.0227 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1882 -3.7919 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1883 -2.3311 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1884 1 2 2 0 0 0 0
1885 2 3 1 0 0 0 0
1886 3 4 1 0 0 0 0
1887 4 5 2 0 0 0 0
1888 5 6 1 0 0 0 0
1889 6 7 2 0 0 0 0
1890 7 8 1 0 0 0 0
1891 7 9 1 0 0 0 0
1892 9 10 2 0 0 0 0
1893 2 11 1 0 0 0 0
1894 11 12 2 0 0 0 0
1895 12 13 1 0 0 0 0
1896 13 14 2 0 0 0 0
1897 14 15 1 0 0 0 0
1898 15 16 1 0 0 0 0
1899 16 17 2 0 0 0 0
1900 17 18 1 0 0 0 0
1901 18 19 2 0 0 0 0
1902 10 4 1 0 0 0 0
1903 19 11 1 0 0 0 0
1904 18 14 1 0 0 0 0
1905 M END
1906 > <reactant_uuid>
1907 bc11a597-6f70-4bfa-bf50-2a9119c8debe
1908
1909 > <source_uuid>
1910 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1911
1912 $$$$
1913
1914 CDK 0228171352
1915
1916 20 21 0 0 0 0 0 0 0 0999 V2000
1917 1.1458 1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1918 0.5724 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1919 1.4862 -0.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1920 2.9732 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1921 3.8869 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1922 5.3740 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1923 5.9474 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1924 7.4345 0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1925 5.0337 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1926 3.5466 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1927 -0.9146 0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1928 -1.8283 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1929 -3.3154 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1930 -3.8888 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1931 -5.3758 -0.2518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1932 -6.8629 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1933 -5.5724 1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1934 -5.1793 -1.7388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1935 -2.9751 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1936 -1.4880 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1937 1 2 2 0 0 0 0
1938 2 3 1 0 0 0 0
1939 3 4 1 0 0 0 0
1940 4 5 2 0 0 0 0
1941 5 6 1 0 0 0 0
1942 6 7 2 0 0 0 0
1943 7 8 1 0 0 0 0
1944 7 9 1 0 0 0 0
1945 9 10 2 0 0 0 0
1946 2 11 1 0 0 0 0
1947 11 12 2 0 0 0 0
1948 12 13 1 0 0 0 0
1949 13 14 2 0 0 0 0
1950 14 15 1 0 0 0 0
1951 15 16 2 0 0 0 0
1952 15 17 2 0 0 0 0
1953 15 18 1 0 0 0 0
1954 14 19 1 0 0 0 0
1955 19 20 2 0 0 0 0
1956 10 4 1 0 0 0 0
1957 20 11 1 0 0 0 0
1958 M END
1959 > <reactant_uuid>
1960 7f9b904a-3d95-485f-ac00-60e97058b12f
1961
1962 > <source_uuid>
1963 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1964
1965 $$$$
1966
1967 CDK 0228171352
1968
1969 24 25 0 0 0 0 0 0 0 0999 V2000
1970 -7.6114 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1971 -6.2920 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1972 -4.9726 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1973 -7.0056 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1974 -5.5784 0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1975 -4.0790 0.5364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1976 -4.1207 2.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1977 -4.0373 -0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1978 -2.5796 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1979 -1.8659 1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1980 -0.3665 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1981 0.4193 0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1982 1.9187 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1983 2.6323 2.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1984 2.7045 -0.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1985 4.2039 -0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1986 4.9897 -1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1987 6.4892 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1988 7.2028 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1989 8.7022 -0.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1990 6.4170 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1991 4.9175 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1992 -0.2943 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1993 -1.7938 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1994 1 2 1 0 0 0 0
1995 2 3 1 0 0 0 0
1996 2 4 1 0 0 0 0
1997 2 5 1 0 0 0 0
1998 5 6 1 0 0 0 0
1999 6 7 2 0 0 0 0
2000 6 8 2 0 0 0 0
2001 6 9 1 0 0 0 0
2002 9 10 2 0 0 0 0
2003 10 11 1 0 0 0 0
2004 11 12 2 0 0 0 0
2005 12 13 1 0 0 0 0
2006 13 14 2 0 0 0 0
2007 13 15 1 0 0 0 0
2008 15 16 1 0 0 0 0
2009 16 17 2 0 0 0 0
2010 17 18 1 0 0 0 0
2011 18 19 2 0 0 0 0
2012 19 20 1 0 0 0 0
2013 19 21 1 0 0 0 0
2014 21 22 2 0 0 0 0
2015 12 23 1 0 0 0 0
2016 23 24 2 0 0 0 0
2017 24 9 1 0 0 0 0
2018 22 16 1 0 0 0 0
2019 M END
2020 > <reactant_uuid>
2021 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c
2022
2023 > <source_uuid>
2024 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2025
2026 $$$$
2027
2028 CDK 0228171352
2029
2030 21 22 0 0 0 0 0 0 0 0999 V2000
2031 -7.7638 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2032 -6.2807 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2033 -5.3449 -0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2034 -3.8617 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2035 -3.3144 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2036 -1.8312 1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2037 -0.8954 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2038 0.5877 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2039 1.1350 2.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2040 1.5235 -0.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2041 3.0066 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2042 3.9424 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2043 5.4256 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2044 5.9729 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2045 7.4561 0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2046 5.0371 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2047 3.5540 1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2048 -1.4428 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2049 -0.5070 -2.1412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2050 -2.9259 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2051 -3.4732 -2.5898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2052 1 2 1 0 0 0 0
2053 2 3 1 0 0 0 0
2054 3 4 1 0 0 0 0
2055 4 5 2 0 0 0 0
2056 5 6 1 0 0 0 0
2057 6 7 2 0 0 0 0
2058 7 8 1 0 0 0 0
2059 8 9 2 0 0 0 0
2060 8 10 1 0 0 0 0
2061 10 11 1 0 0 0 0
2062 11 12 2 0 0 0 0
2063 12 13 1 0 0 0 0
2064 13 14 2 0 0 0 0
2065 14 15 1 0 0 0 0
2066 14 16 1 0 0 0 0
2067 16 17 2 0 0 0 0
2068 7 18 1 0 0 0 0
2069 18 19 1 0 0 0 0
2070 18 20 2 0 0 0 0
2071 20 21 1 0 0 0 0
2072 20 4 1 0 0 0 0
2073 17 11 1 0 0 0 0
2074 M END
2075 > <reactant_uuid>
2076 9f5c0b5e-824c-479a-9530-6959a9186538
2077
2078 > <source_uuid>
2079 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2080
2081 $$$$
2082
2083 CDK 0228171352
2084
2085 18 19 0 0 0 0 0 0 0 0999 V2000
2086 0.2236 1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2087 -0.2920 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2088 0.6700 -0.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2089 2.1477 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2090 3.1098 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2091 4.5875 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2092 5.1031 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2093 6.5808 0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2094 4.1410 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2095 2.6633 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2096 -1.7697 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2097 -2.7318 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2098 -4.2095 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2099 -5.1715 2.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2100 -4.7251 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2101 -3.7631 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2102 -4.2787 -2.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2103 -2.2854 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2104 1 2 2 0 0 0 0
2105 2 3 1 0 0 0 0
2106 3 4 1 0 0 0 0
2107 4 5 2 0 0 0 0
2108 5 6 1 0 0 0 0
2109 6 7 2 0 0 0 0
2110 7 8 1 0 0 0 0
2111 7 9 1 0 0 0 0
2112 9 10 2 0 0 0 0
2113 2 11 1 0 0 0 0
2114 11 12 2 0 0 0 0
2115 12 13 1 0 0 0 0
2116 13 14 1 0 0 0 0
2117 13 15 2 0 0 0 0
2118 15 16 1 0 0 0 0
2119 16 17 1 0 0 0 0
2120 16 18 2 0 0 0 0
2121 10 4 1 0 0 0 0
2122 18 11 1 0 0 0 0
2123 M END
2124 > <reactant_uuid>
2125 2b258198-d16e-4c9a-90c4-9a3182398b69
2126
2127 > <source_uuid>
2128 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2129
2130 $$$$
2131
2132 CDK 0228171352
2133
2134 20 21 0 0 0 0 0 0 0 0999 V2000
2135 -1.6348 -4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2136 -2.4600 -2.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2137 -1.7877 -1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2138 -0.2903 -1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2139 -2.6128 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2140 -4.1102 -0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2141 -4.9353 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2142 -4.2631 2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2143 -2.7657 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2144 -1.9405 1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2145 -0.4431 1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2146 0.2291 2.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2147 0.3820 -0.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2148 1.8794 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2149 2.7045 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2150 4.2019 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2151 4.8742 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2152 6.3716 0.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2153 4.0491 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2154 2.5517 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2155 1 2 1 0 0 0 0
2156 2 3 1 0 0 0 0
2157 3 4 2 0 0 0 0
2158 3 5 1 0 0 0 0
2159 5 6 2 0 0 0 0
2160 6 7 1 0 0 0 0
2161 7 8 2 0 0 0 0
2162 8 9 1 0 0 0 0
2163 9 10 2 0 0 0 0
2164 10 11 1 0 0 0 0
2165 11 12 2 0 0 0 0
2166 11 13 1 0 0 0 0
2167 13 14 1 0 0 0 0
2168 14 15 2 0 0 0 0
2169 15 16 1 0 0 0 0
2170 16 17 2 0 0 0 0
2171 17 18 1 0 0 0 0
2172 17 19 1 0 0 0 0
2173 19 20 2 0 0 0 0
2174 10 5 1 0 0 0 0
2175 20 14 1 0 0 0 0
2176 M END
2177 > <reactant_uuid>
2178 748a2c9d-4b3d-43b6-bbbd-58c08160a76c
2179
2180 > <source_uuid>
2181 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2182
2183 $$$$
2184
2185 CDK 0228171352
2186
2187 19 20 0 0 0 0 0 0 0 0999 V2000
2188 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2189 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2190 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2191 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2192 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2193 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2194 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2195 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2196 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2197 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2198 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2199 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2200 -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2201 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2202 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2203 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2204 -4.4908 -2.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2205 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2206 -1.5144 -2.1894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2207 1 2 2 0 0 0 0
2208 2 3 1 0 0 0 0
2209 3 4 1 0 0 0 0
2210 4 5 2 0 0 0 0
2211 5 6 1 0 0 0 0
2212 6 7 2 0 0 0 0
2213 7 8 1 0 0 0 0
2214 7 9 1 0 0 0 0
2215 9 10 2 0 0 0 0
2216 2 11 1 0 0 0 0
2217 11 12 2 0 0 0 0
2218 12 13 1 0 0 0 0
2219 12 14 1 0 0 0 0
2220 14 15 2 0 0 0 0
2221 15 16 1 0 0 0 0
2222 16 17 1 0 0 0 0
2223 16 18 2 0 0 0 0
2224 18 19 1 0 0 0 0
2225 10 4 1 0 0 0 0
2226 18 11 1 0 0 0 0
2227 M END
2228 > <reactant_uuid>
2229 2a5021ac-a19b-4b1f-96c4-4f0753b9239e
2230
2231 > <source_uuid>
2232 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2233
2234 $$$$
2235
2236 CDK 0228171352
2237
2238 21 23 0 0 0 0 0 0 0 0999 V2000
2239 -0.4101 1.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2240 -0.2887 -0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2241 -1.5228 -1.2117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2242 -2.8783 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2243 -2.9997 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2244 -4.3552 1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2245 -5.5892 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2246 -6.9447 1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2247 -5.4678 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2248 -4.1123 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2249 1.0668 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2250 1.1882 -2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2251 2.5437 -3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2252 3.7778 -2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2253 3.6563 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2254 2.3008 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2255 2.4929 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2256 3.9671 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2257 3.5375 3.0532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2258 5.3515 2.1935 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2259 4.6861 0.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2260 1 2 2 0 0 0 0
2261 2 3 1 0 0 0 0
2262 3 4 1 0 0 0 0
2263 4 5 2 0 0 0 0
2264 5 6 1 0 0 0 0
2265 6 7 2 0 0 0 0
2266 7 8 1 0 0 0 0
2267 7 9 1 0 0 0 0
2268 9 10 2 0 0 0 0
2269 2 11 1 0 0 0 0
2270 11 12 2 0 0 0 0
2271 12 13 1 0 0 0 0
2272 13 14 2 0 0 0 0
2273 14 15 1 0 0 0 0
2274 15 16 2 0 0 0 0
2275 16 17 1 0 0 0 0
2276 17 18 1 0 0 0 0
2277 18 19 1 0 0 0 0
2278 18 20 1 0 0 0 0
2279 18 21 1 0 0 0 0
2280 10 4 1 0 0 0 0
2281 16 11 1 0 0 0 0
2282 21 15 1 0 0 0 0
2283 M END
2284 > <reactant_uuid>
2285 a276e2d6-08f5-48bf-969d-d2ae50edcd6f
2286
2287 > <source_uuid>
2288 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2289
2290 $$$$
2291
2292 CDK 0228171352
2293
2294 18 19 0 0 0 0 0 0 0 0999 V2000
2295 -7.4558 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2296 -5.9705 -0.3319 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
2297 -4.4852 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2298 -3.9240 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2299 -2.4387 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2300 -1.5146 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2301 -0.0293 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2302 0.5319 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2303 0.8948 -0.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2304 2.3801 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2305 3.3041 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2306 4.7894 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2307 5.3507 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2308 6.8360 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2309 4.4266 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2310 2.9413 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2311 -2.0758 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2312 -3.5611 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2313 1 2 2 0 0 0 0
2314 2 3 1 0 0 0 0
2315 3 4 2 0 0 0 0
2316 4 5 1 0 0 0 0
2317 5 6 2 0 0 0 0
2318 6 7 1 0 0 0 0
2319 7 8 2 0 0 0 0
2320 7 9 1 0 0 0 0
2321 9 10 1 0 0 0 0
2322 10 11 2 0 0 0 0
2323 11 12 1 0 0 0 0
2324 12 13 2 0 0 0 0
2325 13 14 1 0 0 0 0
2326 13 15 1 0 0 0 0
2327 15 16 2 0 0 0 0
2328 6 17 1 0 0 0 0
2329 17 18 2 0 0 0 0
2330 18 3 1 0 0 0 0
2331 16 10 1 0 0 0 0
2332 M END
2333 > <reactant_uuid>
2334 31888496-17b9-4aae-9cb3-4ff3e80a53c8
2335
2336 > <source_uuid>
2337 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2338
2339 $$$$
2340
2341 CDK 0228171352
2342
2343 20 21 0 0 0 0 0 0 0 0999 V2000
2344 0.9085 2.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2345 0.3332 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2346 1.2453 -0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2347 2.7327 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2348 3.6448 -1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2349 5.1321 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2350 5.7073 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2351 7.1947 0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2352 4.7952 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2353 3.3079 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2354 -1.1541 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2355 -2.0662 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2356 -3.5536 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2357 -4.1288 0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2358 -5.6161 -0.1449 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
2359 -6.5282 1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2360 -6.1914 -1.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2361 -3.2167 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2362 -1.7293 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2363 -0.8172 -2.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2364 1 2 2 0 0 0 0
2365 2 3 1 0 0 0 0
2366 3 4 1 0 0 0 0
2367 4 5 2 0 0 0 0
2368 5 6 1 0 0 0 0
2369 6 7 2 0 0 0 0
2370 7 8 1 0 0 0 0
2371 7 9 1 0 0 0 0
2372 9 10 2 0 0 0 0
2373 2 11 1 0 0 0 0
2374 11 12 2 0 0 0 0
2375 12 13 1 0 0 0 0
2376 13 14 2 0 0 0 0
2377 14 15 1 0 0 0 0
2378 15 16 1 0 0 0 0
2379 15 17 1 0 0 0 0
2380 14 18 1 0 0 0 0
2381 18 19 2 0 0 0 0
2382 19 20 1 0 0 0 0
2383 10 4 1 0 0 0 0
2384 19 11 1 0 0 0 0
2385 M END
2386 > <reactant_uuid>
2387 4659ec86-8a75-4ff1-b2a2-321cf58433e5
2388
2389 > <source_uuid>
2390 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2391
2392 $$$$
2393
2394 CDK 0228171352
2395
2396 19 20 0 0 0 0 0 0 0 0999 V2000
2397 -1.0961 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2398 -2.0853 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2399 -3.5564 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2400 -4.5456 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2401 -6.0167 -0.7097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2402 -4.0636 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2403 -5.0528 2.1313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2404 -2.5925 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2405 -1.6033 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2406 -0.1321 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2407 0.3498 1.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2408 0.8570 -0.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2409 2.3282 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2410 3.3173 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2411 4.7885 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2412 5.2704 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2413 6.7416 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2414 4.2813 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2415 2.8101 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2416 1 2 1 0 0 0 0
2417 2 3 2 0 0 0 0
2418 3 4 1 0 0 0 0
2419 4 5 1 0 0 0 0
2420 4 6 2 0 0 0 0
2421 6 7 1 0 0 0 0
2422 6 8 1 0 0 0 0
2423 8 9 2 0 0 0 0
2424 9 10 1 0 0 0 0
2425 10 11 2 0 0 0 0
2426 10 12 1 0 0 0 0
2427 12 13 1 0 0 0 0
2428 13 14 2 0 0 0 0
2429 14 15 1 0 0 0 0
2430 15 16 2 0 0 0 0
2431 16 17 1 0 0 0 0
2432 16 18 1 0 0 0 0
2433 18 19 2 0 0 0 0
2434 9 2 1 0 0 0 0
2435 19 13 1 0 0 0 0
2436 M END
2437 > <reactant_uuid>
2438 b3bae115-4dfb-4223-9b10-7c677c8e8fee
2439
2440 > <source_uuid>
2441 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2442
2443 $$$$
2444
2445 CDK 0228171352
2446
2447 21 22 0 0 0 0 0 0 0 0999 V2000
2448 -1.6328 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2449 -2.3254 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2450 -3.8240 -2.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2451 -1.5195 -1.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2452 -2.2122 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2453 -3.7108 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2454 -4.5167 -1.1032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2455 -4.4034 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2456 -3.5975 2.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2457 -2.0989 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2458 -1.4063 1.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2459 0.0923 1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2460 0.8982 2.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2461 0.7850 -0.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2462 2.2835 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2463 2.9762 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2464 4.4748 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2465 5.2807 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2466 6.7793 -0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2467 4.5880 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2468 3.0895 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2469 1 2 1 0 0 0 0
2470 2 3 2 0 0 0 0
2471 2 4 1 0 0 0 0
2472 4 5 1 0 0 0 0
2473 5 6 2 0 0 0 0
2474 6 7 1 0 0 0 0
2475 6 8 1 0 0 0 0
2476 8 9 2 0 0 0 0
2477 9 10 1 0 0 0 0
2478 10 11 2 0 0 0 0
2479 11 12 1 0 0 0 0
2480 12 13 2 0 0 0 0
2481 12 14 1 0 0 0 0
2482 14 15 1 0 0 0 0
2483 15 16 2 0 0 0 0
2484 16 17 1 0 0 0 0
2485 17 18 2 0 0 0 0
2486 18 19 1 0 0 0 0
2487 18 20 1 0 0 0 0
2488 20 21 2 0 0 0 0
2489 11 5 1 0 0 0 0
2490 21 15 1 0 0 0 0
2491 M END
2492 > <reactant_uuid>
2493 15016cc2-a588-4d2b-90d9-2f63749e57d8
2494
2495 > <source_uuid>
2496 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2497
2498 $$$$
2499
2500 CDK 0228171352
2501
2502 18 19 0 0 0 0 0 0 0 0999 V2000
2503 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2504 -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2505 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2506 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2507 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2508 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2509 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2510 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2511 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2512 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2513 -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2514 -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2515 -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2516 -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2517 -6.1593 -0.0138 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2518 -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2519 -4.3883 -2.4353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2520 -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2521 1 2 2 0 0 0 0
2522 2 3 1 0 0 0 0
2523 3 4 1 0 0 0 0
2524 4 5 2 0 0 0 0
2525 5 6 1 0 0 0 0
2526 6 7 2 0 0 0 0
2527 7 8 1 0 0 0 0
2528 7 9 1 0 0 0 0
2529 9 10 2 0 0 0 0
2530 2 11 1 0 0 0 0
2531 11 12 2 0 0 0 0
2532 12 13 1 0 0 0 0
2533 13 14 2 0 0 0 0
2534 14 15 1 0 0 0 0
2535 14 16 1 0 0 0 0
2536 16 17 1 0 0 0 0
2537 16 18 2 0 0 0 0
2538 10 4 1 0 0 0 0
2539 18 11 1 0 0 0 0
2540 M END
2541 > <reactant_uuid>
2542 36004f11-39a4-421c-96e6-ef0a0099828b
2543
2544 > <source_uuid>
2545 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2546
2547 $$$$
2548
2549 CDK 0228171352
2550
2551 22 24 0 0 0 0 0 0 0 0999 V2000
2552 2.2365 2.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2553 1.3736 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2554 2.0047 -0.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2555 3.4988 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2556 4.1299 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2557 5.6239 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2558 6.4868 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2559 7.9808 -0.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2560 5.8557 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2561 4.3616 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2562 -0.1204 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2563 -0.7516 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 -2.2456 2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2565 -3.1085 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2566 -2.4773 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2567 -3.3402 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2568 -4.8342 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2569 -5.8206 -2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2570 -7.2002 -1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2571 -7.0664 -0.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2572 -5.6041 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2573 -0.9833 -0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2574 1 2 2 0 0 0 0
2575 2 3 1 0 0 0 0
2576 3 4 1 0 0 0 0
2577 4 5 2 0 0 0 0
2578 5 6 1 0 0 0 0
2579 6 7 2 0 0 0 0
2580 7 8 1 0 0 0 0
2581 7 9 1 0 0 0 0
2582 9 10 2 0 0 0 0
2583 2 11 1 0 0 0 0
2584 11 12 2 0 0 0 0
2585 12 13 1 0 0 0 0
2586 13 14 2 0 0 0 0
2587 14 15 1 0 0 0 0
2588 15 16 1 0 0 0 0
2589 16 17 1 0 0 0 0
2590 17 18 1 0 0 0 0
2591 18 19 1 0 0 0 0
2592 19 20 1 0 0 0 0
2593 20 21 1 0 0 0 0
2594 15 22 2 0 0 0 0
2595 10 4 1 0 0 0 0
2596 22 11 1 0 0 0 0
2597 21 17 1 0 0 0 0
2598 M END
2599 > <reactant_uuid>
2600 7fce0119-236b-47ea-a743-55258e7065f1
2601
2602 > <source_uuid>
2603 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2604
2605 $$$$
2606
2607 CDK 0228171352
2608
2609 20 21 0 0 0 0 0 0 0 0999 V2000
2610 1.1072 2.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2611 0.4979 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2612 1.3803 -0.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2613 2.8720 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2614 3.7544 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2615 5.2461 -1.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2616 5.8554 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2617 7.3471 0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2618 4.9730 1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2619 3.4813 0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2620 -0.9937 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2621 -1.8761 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2622 -3.3678 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2623 -3.9771 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2624 -5.4688 0.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2625 -6.0781 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2626 -6.3512 1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2627 -3.0947 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2628 -3.7041 -2.4162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2629 -1.6031 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2630 1 2 2 0 0 0 0
2631 2 3 1 0 0 0 0
2632 3 4 1 0 0 0 0
2633 4 5 2 0 0 0 0
2634 5 6 1 0 0 0 0
2635 6 7 2 0 0 0 0
2636 7 8 1 0 0 0 0
2637 7 9 1 0 0 0 0
2638 9 10 2 0 0 0 0
2639 2 11 1 0 0 0 0
2640 11 12 2 0 0 0 0
2641 12 13 1 0 0 0 0
2642 13 14 2 0 0 0 0
2643 14 15 1 0 0 0 0
2644 15 16 2 0 0 0 0
2645 15 17 1 0 0 0 0
2646 14 18 1 0 0 0 0
2647 18 19 1 0 0 0 0
2648 18 20 2 0 0 0 0
2649 10 4 1 0 0 0 0
2650 20 11 1 0 0 0 0
2651 M CHG 1 15 1
2652 M CHG 1 17 -1
2653 M END
2654 > <reactant_uuid>
2655 0ba1f798-3687-40e5-a3a2-c21bc2714a84
2656
2657 > <source_uuid>
2658 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2659
2660 $$$$
2661
2662 CDK 0228171352
2663
2664 19 20 0 0 0 0 0 0 0 0999 V2000
2665 0.2379 1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2666 -0.2769 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2667 0.6858 -0.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2668 2.1634 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2669 3.1261 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2670 4.6036 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2671 5.1184 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2672 6.5960 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2673 4.1557 1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2674 2.6781 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2675 -1.7545 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2676 -2.7172 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2677 -2.2024 2.7379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2678 -4.1947 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2679 -4.7095 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2680 -6.1871 -0.5971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2681 -3.7468 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2682 -2.2693 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2683 -1.3065 -2.3804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2684 1 2 2 0 0 0 0
2685 2 3 1 0 0 0 0
2686 3 4 1 0 0 0 0
2687 4 5 2 0 0 0 0
2688 5 6 1 0 0 0 0
2689 6 7 2 0 0 0 0
2690 7 8 1 0 0 0 0
2691 7 9 1 0 0 0 0
2692 9 10 2 0 0 0 0
2693 2 11 1 0 0 0 0
2694 11 12 2 0 0 0 0
2695 12 13 1 0 0 0 0
2696 12 14 1 0 0 0 0
2697 14 15 2 0 0 0 0
2698 15 16 1 0 0 0 0
2699 15 17 1 0 0 0 0
2700 17 18 2 0 0 0 0
2701 18 19 1 0 0 0 0
2702 10 4 1 0 0 0 0
2703 18 11 1 0 0 0 0
2704 M END
2705 > <reactant_uuid>
2706 976e9f26-877d-478b-905a-a05202926613
2707
2708 > <source_uuid>
2709 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2710
2711 $$$$
2712
2713 CDK 0228171352
2714
2715 21 22 0 0 0 0 0 0 0 0999 V2000
2716 5.6025 -2.1770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2717 4.4939 -1.1666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2718 3.4835 -2.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2719 5.5044 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2720 3.3853 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2721 1.9559 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2722 0.8473 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2723 -0.5820 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2724 -0.9028 -1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2725 -1.6906 0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2726 -3.1200 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2727 -4.2286 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2728 -5.6580 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2729 -5.9788 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2730 -7.4081 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2731 -4.8702 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2732 -3.4408 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2733 1.1681 1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2734 2.5975 2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2735 3.7061 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2736 5.1355 1.7640 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2737 1 2 1 0 0 0 0
2738 2 3 2 0 0 0 0
2739 2 4 2 0 0 0 0
2740 2 5 1 0 0 0 0
2741 5 6 2 0 0 0 0
2742 6 7 1 0 0 0 0
2743 7 8 1 0 0 0 0
2744 8 9 2 0 0 0 0
2745 8 10 1 0 0 0 0
2746 10 11 1 0 0 0 0
2747 11 12 2 0 0 0 0
2748 12 13 1 0 0 0 0
2749 13 14 2 0 0 0 0
2750 14 15 1 0 0 0 0
2751 14 16 1 0 0 0 0
2752 16 17 2 0 0 0 0
2753 7 18 2 0 0 0 0
2754 18 19 1 0 0 0 0
2755 19 20 2 0 0 0 0
2756 20 21 1 0 0 0 0
2757 20 5 1 0 0 0 0
2758 17 11 1 0 0 0 0
2759 M END
2760 > <reactant_uuid>
2761 5a4becad-f348-49d1-ac6c-beb2169c7c93
2762
2763 > <source_uuid>
2764 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2765
2766 $$$$
2767
2768 CDK 0228171352
2769
2770 19 20 0 0 0 0 0 0 0 0999 V2000
2771 -4.8820 -3.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2772 -4.2441 -2.2800 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
2773 -3.6062 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2774 -4.4629 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2775 -3.8250 1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2776 -4.6818 2.8977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2777 -2.3304 1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2778 -1.4736 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2779 0.0211 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2780 0.6590 2.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2781 0.8778 -0.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2782 2.3725 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2783 3.2293 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2784 4.7239 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2785 5.3618 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2786 6.8565 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2787 4.5051 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2788 3.0104 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2789 -2.1115 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2790 1 2 2 0 0 0 0
2791 2 3 1 0 0 0 0
2792 3 4 2 0 0 0 0
2793 4 5 1 0 0 0 0
2794 5 6 1 0 0 0 0
2795 5 7 2 0 0 0 0
2796 7 8 1 0 0 0 0
2797 8 9 1 0 0 0 0
2798 9 10 2 0 0 0 0
2799 9 11 1 0 0 0 0
2800 11 12 1 0 0 0 0
2801 12 13 2 0 0 0 0
2802 13 14 1 0 0 0 0
2803 14 15 2 0 0 0 0
2804 15 16 1 0 0 0 0
2805 15 17 1 0 0 0 0
2806 17 18 2 0 0 0 0
2807 8 19 2 0 0 0 0
2808 19 3 1 0 0 0 0
2809 18 12 1 0 0 0 0
2810 M END
2811 > <reactant_uuid>
2812 5e3deda4-7013-446e-9c01-0a22fc581bbf
2813
2814 > <source_uuid>
2815 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2816
2817 $$$$
2818
2819 CDK 0228171352
2820
2821 18 19 0 0 0 0 0 0 0 0999 V2000
2822 -2.3008 -2.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2823 -2.8567 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2824 -4.3412 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2825 -4.8970 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2826 -3.9684 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2827 -4.5243 2.7706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2828 -2.4840 1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2829 -1.9281 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2830 -0.4436 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2831 0.1123 -1.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2832 0.4850 0.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2833 1.9695 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2834 2.5254 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2835 4.0099 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2836 4.9385 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2837 6.4229 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2838 4.3826 1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2839 2.8981 1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2840 1 2 1 0 0 0 0
2841 2 3 2 0 0 0 0
2842 3 4 1 0 0 0 0
2843 4 5 2 0 0 0 0
2844 5 6 1 0 0 0 0
2845 5 7 1 0 0 0 0
2846 7 8 2 0 0 0 0
2847 8 9 1 0 0 0 0
2848 9 10 2 0 0 0 0
2849 9 11 1 0 0 0 0
2850 11 12 1 0 0 0 0
2851 12 13 2 0 0 0 0
2852 13 14 1 0 0 0 0
2853 14 15 2 0 0 0 0
2854 15 16 1 0 0 0 0
2855 15 17 1 0 0 0 0
2856 17 18 2 0 0 0 0
2857 8 2 1 0 0 0 0
2858 18 12 1 0 0 0 0
2859 M END
2860 > <reactant_uuid>
2861 7f9e5369-41d6-46f6-a9cd-4714b72f608e
2862
2863 > <source_uuid>
2864 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2865
2866 $$$$
2867
2868 CDK 0228171352
2869
2870 22 24 0 0 0 0 0 0 0 0999 V2000
2871 2.0167 1.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2872 1.4123 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2873 2.2990 -0.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2874 3.7902 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2875 4.6769 -1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2876 6.1680 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2877 6.7724 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2878 8.2635 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2879 5.8856 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2880 4.3945 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2881 -0.0788 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2882 -0.9655 1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2883 -2.4567 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2884 -3.0610 0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2885 -4.5522 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2886 -5.4389 1.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2887 -6.9300 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2888 -7.5344 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2889 -6.6476 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2890 -5.1565 -1.4547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2891 -2.1743 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2892 -0.6832 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2893 1 2 2 0 0 0 0
2894 2 3 1 0 0 0 0
2895 3 4 1 0 0 0 0
2896 4 5 2 0 0 0 0
2897 5 6 1 0 0 0 0
2898 6 7 2 0 0 0 0
2899 7 8 1 0 0 0 0
2900 7 9 1 0 0 0 0
2901 9 10 2 0 0 0 0
2902 2 11 1 0 0 0 0
2903 11 12 2 0 0 0 0
2904 12 13 1 0 0 0 0
2905 13 14 2 0 0 0 0
2906 14 15 1 0 0 0 0
2907 15 16 2 0 0 0 0
2908 16 17 1 0 0 0 0
2909 17 18 2 0 0 0 0
2910 18 19 1 0 0 0 0
2911 19 20 2 0 0 0 0
2912 14 21 1 0 0 0 0
2913 21 22 2 0 0 0 0
2914 10 4 1 0 0 0 0
2915 22 11 1 0 0 0 0
2916 20 15 1 0 0 0 0
2917 M END
2918 > <reactant_uuid>
2919 8d2d8892-c772-49a4-9d95-c5ac05636fff
2920
2921 > <source_uuid>
2922 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2923
2924 $$$$
2925
2926 CDK 0228171352
2927
2928 20 21 0 0 0 0 0 0 0 0999 V2000
2929 -1.5125 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2930 -2.0598 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2931 -3.5429 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2932 -4.0901 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2933 -5.5732 0.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2934 -6.5091 -0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2935 -6.1204 1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2936 -3.1542 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2937 -1.6711 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2938 -1.1238 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2939 0.3593 -0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2940 0.9065 -1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2941 1.2952 0.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2942 2.7783 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2943 3.3255 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2944 4.8086 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2945 5.7445 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2946 7.2276 -0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2947 5.1973 1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2948 3.7142 1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2949 1 2 1 0 0 0 0
2950 2 3 2 0 0 0 0
2951 3 4 1 0 0 0 0
2952 4 5 1 0 0 0 0
2953 5 6 2 0 0 0 0
2954 5 7 1 0 0 0 0
2955 4 8 2 0 0 0 0
2956 8 9 1 0 0 0 0
2957 9 10 2 0 0 0 0
2958 10 11 1 0 0 0 0
2959 11 12 2 0 0 0 0
2960 11 13 1 0 0 0 0
2961 13 14 1 0 0 0 0
2962 14 15 2 0 0 0 0
2963 15 16 1 0 0 0 0
2964 16 17 2 0 0 0 0
2965 17 18 1 0 0 0 0
2966 17 19 1 0 0 0 0
2967 19 20 2 0 0 0 0
2968 10 2 1 0 0 0 0
2969 20 14 1 0 0 0 0
2970 M CHG 1 5 1
2971 M CHG 1 7 -1
2972 M END
2973 > <reactant_uuid>
2974 2ad1d3ca-4941-4558-aed9-522a6ea51de9
2975
2976 > <source_uuid>
2977 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2978
2979 $$$$
2980
2981 CDK 0228171352
2982
2983 21 23 0 0 0 0 0 0 0 0999 V2000
2984 0.6730 1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2985 0.2656 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2986 1.3122 -1.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2987 2.7661 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2988 3.8126 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2989 5.2665 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2990 5.6739 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2991 7.1278 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2992 4.6274 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2993 3.1735 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2994 -1.1883 -0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2995 -1.5956 -1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2996 -3.0495 -2.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2997 -4.0961 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2998 -5.5949 -1.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2999 -6.1139 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3000 -4.9358 1.2065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3001 -3.6887 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3002 -2.2348 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3003 -1.8274 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3004 -0.3735 2.5546 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3005 1 2 2 0 0 0 0
3006 2 3 1 0 0 0 0
3007 3 4 1 0 0 0 0
3008 4 5 2 0 0 0 0
3009 5 6 1 0 0 0 0
3010 6 7 2 0 0 0 0
3011 7 8 1 0 0 0 0
3012 7 9 1 0 0 0 0
3013 9 10 2 0 0 0 0
3014 2 11 1 0 0 0 0
3015 11 12 2 0 0 0 0
3016 12 13 1 0 0 0 0
3017 13 14 2 0 0 0 0
3018 14 15 1 0 0 0 0
3019 15 16 1 0 0 0 0
3020 16 17 2 0 0 0 0
3021 17 18 1 0 0 0 0
3022 18 19 2 0 0 0 0
3023 19 20 1 0 0 0 0
3024 20 21 1 0 0 0 0
3025 10 4 1 0 0 0 0
3026 19 11 1 0 0 0 0
3027 18 14 1 0 0 0 0
3028 M END
3029 > <reactant_uuid>
3030 8859d496-6812-4627-adda-f44727ab6adf
3031
3032 > <source_uuid>
3033 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3034
3035 $$$$
3036
3037 CDK 0228171352
3038
3039 20 22 0 0 0 0 0 0 0 0999 V2000
3040 0.8793 1.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3041 0.2350 0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3042 1.0860 -0.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3043 2.5812 -0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3044 3.4322 -1.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3045 4.9274 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3046 5.5717 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3047 7.0670 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3048 4.7207 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3049 3.2255 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3050 -1.2602 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3051 -1.9045 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3052 -3.3998 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3053 -4.3116 -2.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3054 -5.7261 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3055 -5.6885 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3056 -4.2507 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3057 -3.6065 1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3058 -2.1112 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3059 -1.4669 3.0422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3060 1 2 2 0 0 0 0
3061 2 3 1 0 0 0 0
3062 3 4 1 0 0 0 0
3063 4 5 2 0 0 0 0
3064 5 6 1 0 0 0 0
3065 6 7 2 0 0 0 0
3066 7 8 1 0 0 0 0
3067 7 9 1 0 0 0 0
3068 9 10 2 0 0 0 0
3069 2 11 1 0 0 0 0
3070 11 12 2 0 0 0 0
3071 12 13 1 0 0 0 0
3072 13 14 1 0 0 0 0
3073 14 15 1 0 0 0 0
3074 15 16 2 0 0 0 0
3075 16 17 1 0 0 0 0
3076 17 18 1 0 0 0 0
3077 18 19 2 0 0 0 0
3078 19 20 1 0 0 0 0
3079 10 4 1 0 0 0 0
3080 19 11 1 0 0 0 0
3081 17 13 2 0 0 0 0
3082 M END
3083 > <reactant_uuid>
3084 bb9614a5-c646-420a-842d-7dcaf1ca13c9
3085
3086 > <source_uuid>
3087 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3088
3089 $$$$
3090
3091 CDK 0228171352
3092
3093 20 22 0 0 0 0 0 0 0 0999 V2000
3094 0.6600 1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3095 0.2475 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3096 1.2903 -0.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3097 2.7455 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3098 3.7882 -1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3099 5.2434 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3100 5.6559 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3101 7.1111 0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3102 4.6131 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3103 3.1579 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3104 -1.2077 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3105 -1.6201 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3106 -3.0753 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3107 -4.1180 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3108 -5.6171 -0.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3109 -6.1311 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3110 -4.9497 1.3517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3111 -3.7056 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3112 -2.2504 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3113 -1.8379 2.3198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3114 1 2 2 0 0 0 0
3115 2 3 1 0 0 0 0
3116 3 4 1 0 0 0 0
3117 4 5 2 0 0 0 0
3118 5 6 1 0 0 0 0
3119 6 7 2 0 0 0 0
3120 7 8 1 0 0 0 0
3121 7 9 1 0 0 0 0
3122 9 10 2 0 0 0 0
3123 2 11 1 0 0 0 0
3124 11 12 2 0 0 0 0
3125 12 13 1 0 0 0 0
3126 13 14 2 0 0 0 0
3127 14 15 1 0 0 0 0
3128 15 16 2 0 0 0 0
3129 16 17 1 0 0 0 0
3130 17 18 1 0 0 0 0
3131 18 19 2 0 0 0 0
3132 19 20 1 0 0 0 0
3133 10 4 1 0 0 0 0
3134 19 11 1 0 0 0 0
3135 18 14 1 0 0 0 0
3136 M END
3137 > <reactant_uuid>
3138 196ba607-c2f7-41e1-aa84-5145f48daab7
3139
3140 > <source_uuid>
3141 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3142
3143 $$$$
3144
3145 CDK 0228171352
3146
3147 22 23 0 0 0 0 0 0 0 0999 V2000
3148 -5.2758 0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3149 -3.7767 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3150 -3.0727 2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3151 -3.8679 3.2911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3152 -1.5737 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3153 -0.7785 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3154 0.7205 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3155 1.4245 2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3156 1.5157 -0.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3157 3.0147 -0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3158 3.8098 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3159 5.3089 -1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3160 6.0129 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3161 7.5120 -0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3162 5.2178 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3163 3.7187 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3164 -1.4825 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3165 -2.9816 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3166 -3.6855 -1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3167 -4.3895 -3.2265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3168 -5.0101 -1.1979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3169 -2.3610 -2.6059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3170 1 2 1 0 0 0 0
3171 2 3 2 0 0 0 0
3172 3 4 1 0 0 0 0
3173 3 5 1 0 0 0 0
3174 5 6 2 0 0 0 0
3175 6 7 1 0 0 0 0
3176 7 8 2 0 0 0 0
3177 7 9 1 0 0 0 0
3178 9 10 1 0 0 0 0
3179 10 11 2 0 0 0 0
3180 11 12 1 0 0 0 0
3181 12 13 2 0 0 0 0
3182 13 14 1 0 0 0 0
3183 13 15 1 0 0 0 0
3184 15 16 2 0 0 0 0
3185 6 17 1 0 0 0 0
3186 17 18 2 0 0 0 0
3187 18 19 1 0 0 0 0
3188 19 20 1 0 0 0 0
3189 19 21 1 0 0 0 0
3190 19 22 1 0 0 0 0
3191 18 2 1 0 0 0 0
3192 16 10 1 0 0 0 0
3193 M END
3194 > <reactant_uuid>
3195 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5
3196
3197 > <source_uuid>
3198 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3199
3200 $$$$
3201
3202 CDK 0228171352
3203
3204 22 23 0 0 0 0 0 0 0 0999 V2000
3205 3.8679 -3.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3206 3.0727 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3207 1.5737 -2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3208 0.7785 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3209 -0.7205 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3210 -1.4245 -2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3211 -1.5157 0.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3212 -3.0147 0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3213 -3.8098 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3214 -5.3089 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3215 -6.0129 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3216 -7.5120 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3217 -5.2178 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3218 -3.7187 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3219 1.4825 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3220 2.9816 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3221 3.6855 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3222 4.3895 3.2265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3223 5.0101 1.1979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3224 2.3610 2.6059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3225 3.7767 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3226 5.2758 -0.6419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3227 1 2 1 0 0 0 0
3228 2 3 2 0 0 0 0
3229 3 4 1 0 0 0 0
3230 4 5 1 0 0 0 0
3231 5 6 2 0 0 0 0
3232 5 7 1 0 0 0 0
3233 7 8 1 0 0 0 0
3234 8 9 2 0 0 0 0
3235 9 10 1 0 0 0 0
3236 10 11 2 0 0 0 0
3237 11 12 1 0 0 0 0
3238 11 13 1 0 0 0 0
3239 13 14 2 0 0 0 0
3240 4 15 2 0 0 0 0
3241 15 16 1 0 0 0 0
3242 16 17 1 0 0 0 0
3243 17 18 1 0 0 0 0
3244 17 19 1 0 0 0 0
3245 17 20 1 0 0 0 0
3246 16 21 2 0 0 0 0
3247 21 22 1 0 0 0 0
3248 21 2 1 0 0 0 0
3249 14 8 1 0 0 0 0
3250 M END
3251 > <reactant_uuid>
3252 019b6c35-ce6d-478a-8073-d4dc67676e8f
3253
3254 > <source_uuid>
3255 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3256
3257 $$$$
3258
3259 CDK 0228171352
3260
3261 22 23 0 0 0 0 0 0 0 0999 V2000
3262 -3.4287 -2.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3263 -2.8158 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3264 -3.6951 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3265 -5.1872 0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3266 -6.6793 -0.0356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3267 -5.3410 1.6103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3268 -5.0334 -1.3739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3269 -3.0823 1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3270 -1.5902 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3271 -0.7109 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3272 0.7812 0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3273 1.3940 2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3274 1.6604 -0.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3275 3.1525 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3276 4.0318 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3277 5.5239 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3278 6.1367 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3279 7.6288 0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3280 5.2574 1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3281 3.7654 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3282 -1.3238 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3283 -0.4445 -2.0047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3284 1 2 1 0 0 0 0
3285 2 3 2 0 0 0 0
3286 3 4 1 0 0 0 0
3287 4 5 1 0 0 0 0
3288 4 6 1 0 0 0 0
3289 4 7 1 0 0 0 0
3290 3 8 1 0 0 0 0
3291 8 9 2 0 0 0 0
3292 9 10 1 0 0 0 0
3293 10 11 1 0 0 0 0
3294 11 12 2 0 0 0 0
3295 11 13 1 0 0 0 0
3296 13 14 1 0 0 0 0
3297 14 15 2 0 0 0 0
3298 15 16 1 0 0 0 0
3299 16 17 2 0 0 0 0
3300 17 18 1 0 0 0 0
3301 17 19 1 0 0 0 0
3302 19 20 2 0 0 0 0
3303 10 21 2 0 0 0 0
3304 21 22 1 0 0 0 0
3305 21 2 1 0 0 0 0
3306 20 14 1 0 0 0 0
3307 M END
3308 > <reactant_uuid>
3309 4b1a9a3c-f701-45e4-9b3f-aae434e0a374
3310
3311 > <source_uuid>
3312 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3313
3314 $$$$
3315
3316 CDK 0228171352
3317
3318 22 23 0 0 0 0 0 0 0 0999 V2000
3319 -5.9161 0.7149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3320 -4.4188 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3321 -3.7467 2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3322 -2.2494 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3323 -1.4240 0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3324 0.0734 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3325 0.7454 2.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3326 0.8988 -0.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3327 2.3961 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3328 3.2215 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3329 4.7189 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3330 5.3909 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3331 6.8883 0.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3332 4.5655 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3333 3.0682 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3334 -2.0960 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3335 -1.2706 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3336 -0.4453 -2.8655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3337 -2.5232 -2.4384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3338 -0.0181 -0.7877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3339 -3.5934 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3340 -4.2654 -1.7901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3341 1 2 1 0 0 0 0
3342 2 3 2 0 0 0 0
3343 3 4 1 0 0 0 0
3344 4 5 2 0 0 0 0
3345 5 6 1 0 0 0 0
3346 6 7 2 0 0 0 0
3347 6 8 1 0 0 0 0
3348 8 9 1 0 0 0 0
3349 9 10 2 0 0 0 0
3350 10 11 1 0 0 0 0
3351 11 12 2 0 0 0 0
3352 12 13 1 0 0 0 0
3353 12 14 1 0 0 0 0
3354 14 15 2 0 0 0 0
3355 5 16 1 0 0 0 0
3356 16 17 1 0 0 0 0
3357 17 18 1 0 0 0 0
3358 17 19 1 0 0 0 0
3359 17 20 1 0 0 0 0
3360 16 21 2 0 0 0 0
3361 21 22 1 0 0 0 0
3362 21 2 1 0 0 0 0
3363 15 9 1 0 0 0 0
3364 M END
3365 > <reactant_uuid>
3366 9642a632-7d42-4e7e-9e1e-55575048fc5c
3367
3368 > <source_uuid>
3369 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3370
3371 $$$$
3372
3373 CDK 0228171352
3374
3375 21 22 0 0 0 0 0 0 0 0999 V2000
3376 -7.6705 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3377 -6.2036 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3378 -5.7413 1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3379 -5.1989 -0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3380 -3.7319 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3381 -3.2697 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3382 -1.8027 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3383 -0.7980 0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3384 0.6689 0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3385 1.1312 1.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3386 1.6736 -0.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3387 3.1405 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3388 4.1452 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3389 5.6121 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3390 6.0744 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3391 7.5414 0.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3392 5.0698 1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3393 3.6028 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3394 -1.2603 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3395 -0.2557 -2.3949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3396 -2.7273 -1.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3397 1 2 1 0 0 0 0
3398 2 3 2 0 0 0 0
3399 2 4 1 0 0 0 0
3400 4 5 1 0 0 0 0
3401 5 6 2 0 0 0 0
3402 6 7 1 0 0 0 0
3403 7 8 2 0 0 0 0
3404 8 9 1 0 0 0 0
3405 9 10 2 0 0 0 0
3406 9 11 1 0 0 0 0
3407 11 12 1 0 0 0 0
3408 12 13 2 0 0 0 0
3409 13 14 1 0 0 0 0
3410 14 15 2 0 0 0 0
3411 15 16 1 0 0 0 0
3412 15 17 1 0 0 0 0
3413 17 18 2 0 0 0 0
3414 8 19 1 0 0 0 0
3415 19 20 1 0 0 0 0
3416 19 21 2 0 0 0 0
3417 21 5 1 0 0 0 0
3418 18 12 1 0 0 0 0
3419 M END
3420 > <reactant_uuid>
3421 b4726543-516e-42be-b0ae-bc33d827a6ff
3422
3423 > <source_uuid>
3424 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3425
3426 $$$$
3427
3428 CDK 0228171352
3429
3430 21 22 0 0 0 0 0 0 0 0999 V2000
3431 -3.5059 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3432 -3.6628 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3433 -5.0332 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3434 -2.4493 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3435 -2.6062 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3436 -3.9766 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3437 -4.1335 2.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3438 -2.9200 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3439 -1.5497 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3440 -0.3362 3.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3441 -1.3928 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3442 -0.0224 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3443 0.1345 -1.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3444 1.1910 1.0949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3445 2.5614 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3446 2.7183 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3447 4.0887 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3448 5.3021 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3449 6.6725 -1.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3450 5.1452 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3451 3.7749 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3452 1 2 1 0 0 0 0
3453 2 3 2 0 0 0 0
3454 2 4 1 0 0 0 0
3455 4 5 1 0 0 0 0
3456 5 6 2 0 0 0 0
3457 6 7 1 0 0 0 0
3458 7 8 2 0 0 0 0
3459 8 9 1 0 0 0 0
3460 9 10 1 0 0 0 0
3461 9 11 2 0 0 0 0
3462 11 12 1 0 0 0 0
3463 12 13 2 0 0 0 0
3464 12 14 1 0 0 0 0
3465 14 15 1 0 0 0 0
3466 15 16 2 0 0 0 0
3467 16 17 1 0 0 0 0
3468 17 18 2 0 0 0 0
3469 18 19 1 0 0 0 0
3470 18 20 1 0 0 0 0
3471 20 21 2 0 0 0 0
3472 11 5 1 0 0 0 0
3473 21 15 1 0 0 0 0
3474 M END
3475 > <reactant_uuid>
3476 05704f4a-ec21-4ee8-807c-e7c909d884e5
3477
3478 > <source_uuid>
3479 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3480
3481 $$$$
3482
3483 CDK 0228171352
3484
3485 21 22 0 0 0 0 0 0 0 0999 V2000
3486 -6.2483 -2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3487 -5.4529 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3488 -6.1565 -0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3489 -3.9538 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3490 -3.1584 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3491 -3.8620 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3492 -3.0666 2.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3493 -1.5675 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3494 -0.7720 3.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3495 -0.8639 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3496 0.6352 0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3497 1.4306 2.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3498 1.3388 -0.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3499 2.8379 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3500 3.5415 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3501 5.0405 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3502 5.8360 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3503 7.3351 -0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3504 5.1324 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3505 3.6333 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3506 -1.6593 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3507 1 2 1 0 0 0 0
3508 2 3 2 0 0 0 0
3509 2 4 1 0 0 0 0
3510 4 5 1 0 0 0 0
3511 5 6 2 0 0 0 0
3512 6 7 1 0 0 0 0
3513 7 8 2 0 0 0 0
3514 8 9 1 0 0 0 0
3515 8 10 1 0 0 0 0
3516 10 11 1 0 0 0 0
3517 11 12 2 0 0 0 0
3518 11 13 1 0 0 0 0
3519 13 14 1 0 0 0 0
3520 14 15 2 0 0 0 0
3521 15 16 1 0 0 0 0
3522 16 17 2 0 0 0 0
3523 17 18 1 0 0 0 0
3524 17 19 1 0 0 0 0
3525 19 20 2 0 0 0 0
3526 10 21 2 0 0 0 0
3527 21 5 1 0 0 0 0
3528 20 14 1 0 0 0 0
3529 M END
3530 > <reactant_uuid>
3531 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67
3532
3533 > <source_uuid>
3534 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3535
3536 $$$$
3537
3538 CDK 0228171352
3539
3540 19 20 0 0 0 0 0 0 0 0999 V2000
3541 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3542 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3543 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3544 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3545 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3546 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3547 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3548 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3549 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3550 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3551 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3552 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3553 -2.1643 2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3554 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3555 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3556 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3557 -4.4908 -2.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3558 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3559 -1.5144 -2.1894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3560 1 2 2 0 0 0 0
3561 2 3 1 0 0 0 0
3562 3 4 1 0 0 0 0
3563 4 5 2 0 0 0 0
3564 5 6 1 0 0 0 0
3565 6 7 2 0 0 0 0
3566 7 8 1 0 0 0 0
3567 7 9 1 0 0 0 0
3568 9 10 2 0 0 0 0
3569 2 11 1 0 0 0 0
3570 11 12 2 0 0 0 0
3571 12 13 1 0 0 0 0
3572 12 14 1 0 0 0 0
3573 14 15 2 0 0 0 0
3574 15 16 1 0 0 0 0
3575 16 17 1 0 0 0 0
3576 16 18 2 0 0 0 0
3577 18 19 1 0 0 0 0
3578 10 4 1 0 0 0 0
3579 18 11 1 0 0 0 0
3580 M END
3581 > <reactant_uuid>
3582 b015ea5c-ea0e-40cd-bfec-427b6d6defcc
3583
3584 > <source_uuid>
3585 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3586
3587 $$$$
3588
3589 CDK 0228171352
3590
3591 19 20 0 0 0 0 0 0 0 0999 V2000
3592 0.5114 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3593 -0.1111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3594 0.7595 -0.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3595 2.2527 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3596 3.1233 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3597 4.6164 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3598 5.2389 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3599 6.7321 0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3600 4.3683 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3601 2.8752 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3602 -1.6043 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3603 -2.4749 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3604 -3.9680 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3605 -4.5905 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3606 -6.0837 0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3607 -3.7199 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3608 -4.3424 -2.2711 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3609 -2.2268 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3610 -1.3561 -1.9846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3611 1 2 2 0 0 0 0
3612 2 3 1 0 0 0 0
3613 3 4 1 0 0 0 0
3614 4 5 2 0 0 0 0
3615 5 6 1 0 0 0 0
3616 6 7 2 0 0 0 0
3617 7 8 1 0 0 0 0
3618 7 9 1 0 0 0 0
3619 9 10 2 0 0 0 0
3620 2 11 1 0 0 0 0
3621 11 12 2 0 0 0 0
3622 12 13 1 0 0 0 0
3623 13 14 2 0 0 0 0
3624 14 15 1 0 0 0 0
3625 14 16 1 0 0 0 0
3626 16 17 1 0 0 0 0
3627 16 18 2 0 0 0 0
3628 18 19 1 0 0 0 0
3629 10 4 1 0 0 0 0
3630 18 11 1 0 0 0 0
3631 M END
3632 > <reactant_uuid>
3633 0b6e5925-b152-4b5b-9478-f77f849b02f4
3634
3635 > <source_uuid>
3636 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3637
3638 $$$$
3639
3640 CDK 0228171352
3641
3642 19 20 0 0 0 0 0 0 0 0999 V2000
3643 0.5114 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3644 -0.1111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3645 0.7595 -0.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3646 2.2527 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3647 3.1233 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3648 4.6164 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3649 5.2389 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3650 6.7321 0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3651 4.3683 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3652 2.8752 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3653 -1.6043 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3654 -2.4749 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3655 -3.9680 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3656 -4.5905 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3657 -6.0837 0.1719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3658 -3.7199 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3659 -4.3424 -2.2711 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3660 -2.2268 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3661 -1.3561 -1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3662 1 2 2 0 0 0 0
3663 2 3 1 0 0 0 0
3664 3 4 1 0 0 0 0
3665 4 5 2 0 0 0 0
3666 5 6 1 0 0 0 0
3667 6 7 2 0 0 0 0
3668 7 8 1 0 0 0 0
3669 7 9 1 0 0 0 0
3670 9 10 2 0 0 0 0
3671 2 11 1 0 0 0 0
3672 11 12 2 0 0 0 0
3673 12 13 1 0 0 0 0
3674 13 14 2 0 0 0 0
3675 14 15 1 0 0 0 0
3676 14 16 1 0 0 0 0
3677 16 17 1 0 0 0 0
3678 16 18 2 0 0 0 0
3679 18 19 1 0 0 0 0
3680 10 4 1 0 0 0 0
3681 18 11 1 0 0 0 0
3682 M END
3683 > <reactant_uuid>
3684 78c43da5-eae6-4ce0-8f69-39a3185c1486
3685
3686 > <source_uuid>
3687 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3688
3689 $$$$
3690
3691 CDK 0228171352
3692
3693 21 23 0 0 0 0 0 0 0 0999 V2000
3694 1.0416 2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3695 0.5000 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3696 1.4406 -0.5578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3697 2.9228 -0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3698 3.8634 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3699 5.3456 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3700 5.8872 0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3701 7.3694 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3702 4.9466 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3703 3.4644 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3704 -0.9822 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3705 -1.5238 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3706 -3.0060 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3707 -3.5477 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3708 -2.6071 -3.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3709 -3.9466 -0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3710 -5.4443 0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3711 -5.8283 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3712 -4.5679 2.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3713 -3.4050 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3714 -1.9228 1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3715 1 2 2 0 0 0 0
3716 2 3 1 0 0 0 0
3717 3 4 1 0 0 0 0
3718 4 5 2 0 0 0 0
3719 5 6 1 0 0 0 0
3720 6 7 2 0 0 0 0
3721 7 8 1 0 0 0 0
3722 7 9 1 0 0 0 0
3723 9 10 2 0 0 0 0
3724 2 11 1 0 0 0 0
3725 11 12 2 0 0 0 0
3726 12 13 1 0 0 0 0
3727 13 14 1 0 0 0 0
3728 14 15 1 0 0 0 0
3729 13 16 2 0 0 0 0
3730 16 17 1 0 0 0 0
3731 17 18 2 0 0 0 0
3732 18 19 1 0 0 0 0
3733 19 20 1 0 0 0 0
3734 20 21 2 0 0 0 0
3735 10 4 1 0 0 0 0
3736 21 11 1 0 0 0 0
3737 20 16 1 0 0 0 0
3738 M END
3739 > <reactant_uuid>
3740 e8e507bf-37f3-4802-a3b7-f9c04f3294b9
3741
3742 > <source_uuid>
3743 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3744
3745 $$$$
3746
3747 CDK 0228171352
3748
3749 20 22 0 0 0 0 0 0 0 0999 V2000
3750 0.8450 1.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3751 0.3543 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3752 1.3364 -0.7008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3753 2.8093 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3754 3.7915 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3755 5.2644 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3756 5.7552 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3757 7.2281 0.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3758 4.7730 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3759 3.3001 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3760 -1.1187 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3761 -1.6094 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3762 -3.0824 -1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3763 -3.5731 -2.9694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3764 -4.0645 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3765 -5.5642 -0.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3766 -6.0004 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3767 -4.7702 1.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3768 -3.5737 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3769 -2.1008 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3770 1 2 2 0 0 0 0
3771 2 3 1 0 0 0 0
3772 3 4 1 0 0 0 0
3773 4 5 2 0 0 0 0
3774 5 6 1 0 0 0 0
3775 6 7 2 0 0 0 0
3776 7 8 1 0 0 0 0
3777 7 9 1 0 0 0 0
3778 9 10 2 0 0 0 0
3779 2 11 1 0 0 0 0
3780 11 12 2 0 0 0 0
3781 12 13 1 0 0 0 0
3782 13 14 1 0 0 0 0
3783 13 15 2 0 0 0 0
3784 15 16 1 0 0 0 0
3785 16 17 1 0 0 0 0
3786 17 18 2 0 0 0 0
3787 18 19 1 0 0 0 0
3788 19 20 2 0 0 0 0
3789 10 4 1 0 0 0 0
3790 20 11 1 0 0 0 0
3791 19 15 1 0 0 0 0
3792 M END
3793 > <reactant_uuid>
3794 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825
3795
3796 > <source_uuid>
3797 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3798
3799 $$$$
3800
3801 CDK 0228171352
3802
3803 20 22 0 0 0 0 0 0 0 0999 V2000
3804 0.1635 1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3805 -0.1477 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3806 0.9675 -0.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3807 2.3938 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3808 3.5090 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3809 4.9354 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3810 5.2466 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3811 6.6730 0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3812 4.1314 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3813 2.7050 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3814 -1.5741 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3815 -1.8853 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3816 -0.7701 -2.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3817 -3.3117 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3818 -4.4268 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3819 -4.1156 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3820 -4.9979 1.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3821 -4.1167 2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3822 -2.6899 2.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3823 -2.6893 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3824 1 2 2 0 0 0 0
3825 2 3 1 0 0 0 0
3826 3 4 1 0 0 0 0
3827 4 5 2 0 0 0 0
3828 5 6 1 0 0 0 0
3829 6 7 2 0 0 0 0
3830 7 8 1 0 0 0 0
3831 7 9 1 0 0 0 0
3832 9 10 2 0 0 0 0
3833 2 11 1 0 0 0 0
3834 11 12 2 0 0 0 0
3835 12 13 1 0 0 0 0
3836 12 14 1 0 0 0 0
3837 14 15 2 0 0 0 0
3838 15 16 1 0 0 0 0
3839 16 17 1 0 0 0 0
3840 17 18 1 0 0 0 0
3841 18 19 2 0 0 0 0
3842 19 20 1 0 0 0 0
3843 10 4 1 0 0 0 0
3844 20 11 1 0 0 0 0
3845 20 16 2 0 0 0 0
3846 M END
3847 > <reactant_uuid>
3848 63dae275-6c1b-4402-8beb-8b597b89e012
3849
3850 > <source_uuid>
3851 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3852
3853 $$$$
3854
3855 CDK 0228171352
3856
3857 21 23 0 0 0 0 0 0 0 0999 V2000
3858 -6.7572 -2.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3859 -5.4759 -1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3860 -4.0918 -1.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3861 -3.1142 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3862 -1.6146 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3863 -0.8948 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3864 0.6048 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3865 1.3245 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3866 1.3846 -0.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3867 2.8842 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3868 3.6641 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3869 5.1637 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3870 5.8834 -0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3871 7.3830 -0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3872 5.1036 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3873 3.6040 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3874 -1.6747 1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3875 -0.9549 3.2234 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3876 -3.1743 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3877 -3.8940 0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3878 -5.3536 0.2109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3879 1 2 1 0 0 0 0
3880 2 3 2 0 0 0 0
3881 3 4 1 0 0 0 0
3882 4 5 2 0 0 0 0
3883 5 6 1 0 0 0 0
3884 6 7 1 0 0 0 0
3885 7 8 2 0 0 0 0
3886 7 9 1 0 0 0 0
3887 9 10 1 0 0 0 0
3888 10 11 2 0 0 0 0
3889 11 12 1 0 0 0 0
3890 12 13 2 0 0 0 0
3891 13 14 1 0 0 0 0
3892 13 15 1 0 0 0 0
3893 15 16 2 0 0 0 0
3894 6 17 2 0 0 0 0
3895 17 18 1 0 0 0 0
3896 17 19 1 0 0 0 0
3897 19 20 2 0 0 0 0
3898 20 21 1 0 0 0 0
3899 21 2 1 0 0 0 0
3900 20 4 1 0 0 0 0
3901 16 10 1 0 0 0 0
3902 M END
3903 > <reactant_uuid>
3904 700c1cfd-2735-42e8-bc6e-b2eac447290c
3905
3906 > <source_uuid>
3907 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3908
3909 $$$$
3910
3911 CDK 0228171352
3912
3913 18 19 0 0 0 0 0 0 0 0999 V2000
3914 -7.4558 -0.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3915 -5.9705 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3916 -4.4852 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3917 -3.9240 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3918 -2.4387 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3919 -1.5146 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3920 -0.0293 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3921 0.5319 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3922 0.8948 -0.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3923 2.3801 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3924 3.3041 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3925 4.7894 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3926 5.3507 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3927 6.8360 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3928 4.4266 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3929 2.9413 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3930 -2.0758 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3931 -3.5611 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3932 1 2 3 0 0 0 0
3933 2 3 1 0 0 0 0
3934 3 4 2 0 0 0 0
3935 4 5 1 0 0 0 0
3936 5 6 2 0 0 0 0
3937 6 7 1 0 0 0 0
3938 7 8 2 0 0 0 0
3939 7 9 1 0 0 0 0
3940 9 10 1 0 0 0 0
3941 10 11 2 0 0 0 0
3942 11 12 1 0 0 0 0
3943 12 13 2 0 0 0 0
3944 13 14 1 0 0 0 0
3945 13 15 1 0 0 0 0
3946 15 16 2 0 0 0 0
3947 6 17 1 0 0 0 0
3948 17 18 2 0 0 0 0
3949 18 3 1 0 0 0 0
3950 16 10 1 0 0 0 0
3951 M END
3952 > <reactant_uuid>
3953 4b8b0bd8-b348-48d0-a274-308595350a49
3954
3955 > <source_uuid>
3956 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3957
3958 $$$$
3959
3960 CDK 0228171352
3961
3962 19 20 0 0 0 0 0 0 0 0999 V2000
3963 0.3213 1.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3964 -0.2141 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3965 0.7316 -0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3966 2.2128 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3967 3.1586 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3968 4.6397 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3969 5.1752 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3970 6.6563 0.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3971 4.2294 1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3972 2.7482 1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3973 -1.6953 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3974 -2.6411 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3975 -4.1222 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3976 -5.0680 2.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3977 -4.6576 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3978 -3.7119 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3979 -4.2473 -2.6873 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3980 -2.2307 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3981 -1.2850 -2.2135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3982 1 2 2 0 0 0 0
3983 2 3 1 0 0 0 0
3984 3 4 1 0 0 0 0
3985 4 5 2 0 0 0 0
3986 5 6 1 0 0 0 0
3987 6 7 2 0 0 0 0
3988 7 8 1 0 0 0 0
3989 7 9 1 0 0 0 0
3990 9 10 2 0 0 0 0
3991 2 11 1 0 0 0 0
3992 11 12 2 0 0 0 0
3993 12 13 1 0 0 0 0
3994 13 14 1 0 0 0 0
3995 13 15 2 0 0 0 0
3996 15 16 1 0 0 0 0
3997 16 17 1 0 0 0 0
3998 16 18 2 0 0 0 0
3999 18 19 1 0 0 0 0
4000 10 4 1 0 0 0 0
4001 18 11 1 0 0 0 0
4002 M END
4003 > <reactant_uuid>
4004 3921ace2-0c0b-40d4-a6fc-f67979805164
4005
4006 > <source_uuid>
4007 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4008
4009 $$$$
4010
4011 CDK 0228171352
4012
4013 19 20 0 0 0 0 0 0 0 0999 V2000
4014 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4015 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4016 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4017 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4018 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4019 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4020 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4021 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4022 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4023 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4024 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4025 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4026 -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4027 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4028 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4029 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4030 -4.4908 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4031 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4032 -1.5144 -2.1894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4033 1 2 2 0 0 0 0
4034 2 3 1 0 0 0 0
4035 3 4 1 0 0 0 0
4036 4 5 2 0 0 0 0
4037 5 6 1 0 0 0 0
4038 6 7 2 0 0 0 0
4039 7 8 1 0 0 0 0
4040 7 9 1 0 0 0 0
4041 9 10 2 0 0 0 0
4042 2 11 1 0 0 0 0
4043 11 12 2 0 0 0 0
4044 12 13 1 0 0 0 0
4045 12 14 1 0 0 0 0
4046 14 15 2 0 0 0 0
4047 15 16 1 0 0 0 0
4048 16 17 1 0 0 0 0
4049 16 18 2 0 0 0 0
4050 18 19 1 0 0 0 0
4051 10 4 1 0 0 0 0
4052 18 11 1 0 0 0 0
4053 M END
4054 > <reactant_uuid>
4055 a21654e5-23ce-465b-95b1-b6582afd3a52
4056
4057 > <source_uuid>
4058 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4059
4060 $$$$
4061
4062 CDK 0228171352
4063
4064 22 23 0 0 0 0 0 0 0 0999 V2000
4065 5.3455 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4066 4.1690 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4067 2.7749 -2.6465 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4068 4.3866 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4069 5.7807 -0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4070 3.2101 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4071 1.8160 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4072 0.6395 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4073 -0.7545 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4074 -0.9721 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4075 -1.9310 1.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4076 -3.3251 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4077 -4.5016 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4078 -5.8957 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4079 -6.1133 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4080 -7.5074 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4081 -4.9368 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4082 -3.5427 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4083 0.8572 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4084 2.2512 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4085 3.4277 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4086 4.8218 2.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4087 1 2 1 0 0 0 0
4088 2 3 1 0 0 0 0
4089 2 4 1 0 0 0 0
4090 4 5 2 0 0 0 0
4091 4 6 1 0 0 0 0
4092 6 7 2 0 0 0 0
4093 7 8 1 0 0 0 0
4094 8 9 1 0 0 0 0
4095 9 10 2 0 0 0 0
4096 9 11 1 0 0 0 0
4097 11 12 1 0 0 0 0
4098 12 13 2 0 0 0 0
4099 13 14 1 0 0 0 0
4100 14 15 2 0 0 0 0
4101 15 16 1 0 0 0 0
4102 15 17 1 0 0 0 0
4103 17 18 2 0 0 0 0
4104 8 19 2 0 0 0 0
4105 19 20 1 0 0 0 0
4106 20 21 2 0 0 0 0
4107 21 22 1 0 0 0 0
4108 21 6 1 0 0 0 0
4109 18 12 1 0 0 0 0
4110 M END
4111 > <reactant_uuid>
4112 fac2a233-8538-47d5-9331-353750bd138d
4113
4114 > <source_uuid>
4115 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4116
4117 $$$$
4118
4119 CDK 0228171352
4120
4121 22 23 0 0 0 0 0 0 0 0999 V2000
4122 -3.2954 -3.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4123 -3.4280 -2.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4124 -4.7883 -1.4860 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4125 -2.2004 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4126 -0.8401 -1.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4127 -2.3330 0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4128 -3.6933 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4129 -4.9209 0.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4130 -3.8259 2.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4131 -2.5983 3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4132 -1.2380 2.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4133 -1.1054 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4134 0.2549 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4135 0.3875 -1.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4136 1.4825 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4137 2.8428 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4138 2.9754 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4139 4.3357 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4140 5.5633 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4141 6.9236 -1.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4142 5.4307 0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4143 4.0704 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4144 1 2 1 0 0 0 0
4145 2 3 1 0 0 0 0
4146 2 4 1 0 0 0 0
4147 4 5 2 0 0 0 0
4148 4 6 1 0 0 0 0
4149 6 7 2 0 0 0 0
4150 7 8 1 0 0 0 0
4151 7 9 1 0 0 0 0
4152 9 10 2 0 0 0 0
4153 10 11 1 0 0 0 0
4154 11 12 2 0 0 0 0
4155 12 13 1 0 0 0 0
4156 13 14 2 0 0 0 0
4157 13 15 1 0 0 0 0
4158 15 16 1 0 0 0 0
4159 16 17 2 0 0 0 0
4160 17 18 1 0 0 0 0
4161 18 19 2 0 0 0 0
4162 19 20 1 0 0 0 0
4163 19 21 1 0 0 0 0
4164 21 22 2 0 0 0 0
4165 12 6 1 0 0 0 0
4166 22 16 1 0 0 0 0
4167 M END
4168 > <reactant_uuid>
4169 2835856d-be4b-477d-abd9-612ff2ec7360
4170
4171 > <source_uuid>
4172 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4173
4174 $$$$
4175
4176 CDK 0228171352
4177
4178 22 23 0 0 0 0 0 0 0 0999 V2000
4179 5.3455 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4180 4.1690 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4181 2.7749 -2.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4182 4.3866 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4183 5.7807 -0.0551 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4184 3.2101 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4185 1.8160 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4186 0.6395 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4187 -0.7545 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4188 -0.9721 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4189 -1.9310 1.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4190 -3.3251 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4191 -4.5016 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4192 -5.8957 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4193 -6.1133 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4194 -7.5074 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4195 -4.9368 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4196 -3.5427 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4197 0.8572 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4198 2.2512 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4199 3.4277 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4200 4.8218 2.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4201 1 2 1 0 0 0 0
4202 2 3 2 0 0 0 0
4203 2 4 1 0 0 0 0
4204 4 5 1 0 0 0 0
4205 4 6 1 0 0 0 0
4206 6 7 2 0 0 0 0
4207 7 8 1 0 0 0 0
4208 8 9 1 0 0 0 0
4209 9 10 2 0 0 0 0
4210 9 11 1 0 0 0 0
4211 11 12 1 0 0 0 0
4212 12 13 2 0 0 0 0
4213 13 14 1 0 0 0 0
4214 14 15 2 0 0 0 0
4215 15 16 1 0 0 0 0
4216 15 17 1 0 0 0 0
4217 17 18 2 0 0 0 0
4218 8 19 2 0 0 0 0
4219 19 20 1 0 0 0 0
4220 20 21 2 0 0 0 0
4221 21 22 1 0 0 0 0
4222 21 6 1 0 0 0 0
4223 18 12 1 0 0 0 0
4224 M END
4225 > <reactant_uuid>
4226 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a
4227
4228 > <source_uuid>
4229 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4230
4231 $$$$
4232
4233 CDK 0228171352
4234
4235 22 23 0 0 0 0 0 0 0 0999 V2000
4236 -1.6324 -3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4237 -2.3248 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4238 -3.8234 -2.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4239 -1.5187 -1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4240 -0.0202 -1.2403 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4241 -2.2112 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4242 -3.7098 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4243 -4.5159 -1.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4244 -4.4022 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4245 -3.5961 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4246 -2.0976 2.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4247 -1.4051 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4248 0.0935 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4249 0.8996 2.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4250 0.7859 0.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4251 2.2845 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4252 2.9770 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4253 4.4755 -1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4254 5.2816 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4255 6.7802 -0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4256 4.5892 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4257 3.0906 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4258 1 2 1 0 0 0 0
4259 2 3 2 0 0 0 0
4260 2 4 1 0 0 0 0
4261 4 5 1 0 0 0 0
4262 4 6 1 0 0 0 0
4263 6 7 2 0 0 0 0
4264 7 8 1 0 0 0 0
4265 7 9 1 0 0 0 0
4266 9 10 2 0 0 0 0
4267 10 11 1 0 0 0 0
4268 11 12 2 0 0 0 0
4269 12 13 1 0 0 0 0
4270 13 14 2 0 0 0 0
4271 13 15 1 0 0 0 0
4272 15 16 1 0 0 0 0
4273 16 17 2 0 0 0 0
4274 17 18 1 0 0 0 0
4275 18 19 2 0 0 0 0
4276 19 20 1 0 0 0 0
4277 19 21 1 0 0 0 0
4278 21 22 2 0 0 0 0
4279 12 6 1 0 0 0 0
4280 22 16 1 0 0 0 0
4281 M END
4282 > <reactant_uuid>
4283 152e4bd6-8c72-4b0b-8643-f1e6620884a6
4284
4285 > <source_uuid>
4286 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4287
4288 $$$$
4289
4290 CDK 0228171352
4291
4292 20 22 0 0 0 0 0 0 0 0999 V2000
4293 -7.2930 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4294 -5.8479 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4295 -5.3235 -0.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4296 -3.8249 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4297 -2.7742 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4298 -1.3217 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4299 -0.9199 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4300 0.5325 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4301 0.9343 1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4302 1.5832 -0.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4303 3.0357 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4304 4.0863 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4305 5.5388 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4306 5.9406 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4307 7.3931 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4308 4.8899 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4309 3.4375 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4310 -1.9706 0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4311 -3.4231 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4312 -4.6733 1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4313 1 2 1 0 0 0 0
4314 2 3 2 0 0 0 0
4315 3 4 1 0 0 0 0
4316 4 5 2 0 0 0 0
4317 5 6 1 0 0 0 0
4318 6 7 2 0 0 0 0
4319 7 8 1 0 0 0 0
4320 8 9 2 0 0 0 0
4321 8 10 1 0 0 0 0
4322 10 11 1 0 0 0 0
4323 11 12 2 0 0 0 0
4324 12 13 1 0 0 0 0
4325 13 14 2 0 0 0 0
4326 14 15 1 0 0 0 0
4327 14 16 1 0 0 0 0
4328 16 17 2 0 0 0 0
4329 7 18 1 0 0 0 0
4330 18 19 2 0 0 0 0
4331 19 20 1 0 0 0 0
4332 20 2 1 0 0 0 0
4333 19 4 1 0 0 0 0
4334 17 11 1 0 0 0 0
4335 M END
4336 > <reactant_uuid>
4337 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e
4338
4339 > <source_uuid>
4340 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4341
4342 $$$$
4343
4344 CDK 0228171352
4345
4346 19 20 0 0 0 0 0 0 0 0999 V2000
4347 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4348 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4349 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4350 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4351 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4352 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4353 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4354 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4355 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4356 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4357 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4358 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4359 -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4360 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4361 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4362 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4363 -4.4908 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4364 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4365 -1.5144 -2.1894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4366 1 2 2 0 0 0 0
4367 2 3 1 0 0 0 0
4368 3 4 1 0 0 0 0
4369 4 5 2 0 0 0 0
4370 5 6 1 0 0 0 0
4371 6 7 2 0 0 0 0
4372 7 8 1 0 0 0 0
4373 7 9 1 0 0 0 0
4374 9 10 2 0 0 0 0
4375 2 11 1 0 0 0 0
4376 11 12 2 0 0 0 0
4377 12 13 1 0 0 0 0
4378 12 14 1 0 0 0 0
4379 14 15 2 0 0 0 0
4380 15 16 1 0 0 0 0
4381 16 17 1 0 0 0 0
4382 16 18 2 0 0 0 0
4383 18 19 1 0 0 0 0
4384 10 4 1 0 0 0 0
4385 18 11 1 0 0 0 0
4386 M END
4387 > <reactant_uuid>
4388 6c99fed3-698c-414e-893d-f3c376da658d
4389
4390 > <source_uuid>
4391 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4392
4393 $$$$
4394
4395 CDK 0228171352
4396
4397 21 22 0 0 0 0 0 0 0 0999 V2000
4398 0.6622 2.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4399 0.0032 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4400 0.8407 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4401 2.3372 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4402 3.1747 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4403 4.6712 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4404 5.3301 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4405 6.8266 0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4406 4.4926 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4407 2.9961 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4408 -1.4932 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4409 -2.3307 2.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4410 -3.8272 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4411 -4.4861 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4412 -5.9826 0.5799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4413 -3.6486 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4414 -4.3075 -1.9089 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4415 -2.1522 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4416 -1.3146 -1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4417 0.1818 -1.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4418 -1.9736 -3.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4419 1 2 2 0 0 0 0
4420 2 3 1 0 0 0 0
4421 3 4 1 0 0 0 0
4422 4 5 2 0 0 0 0
4423 5 6 1 0 0 0 0
4424 6 7 2 0 0 0 0
4425 7 8 1 0 0 0 0
4426 7 9 1 0 0 0 0
4427 9 10 2 0 0 0 0
4428 2 11 1 0 0 0 0
4429 11 12 2 0 0 0 0
4430 12 13 1 0 0 0 0
4431 13 14 2 0 0 0 0
4432 14 15 1 0 0 0 0
4433 14 16 1 0 0 0 0
4434 16 17 1 0 0 0 0
4435 16 18 2 0 0 0 0
4436 18 19 1 0 0 0 0
4437 19 20 2 0 0 0 0
4438 19 21 1 0 0 0 0
4439 10 4 1 0 0 0 0
4440 18 11 1 0 0 0 0
4441 M CHG 1 19 1
4442 M CHG 1 21 -1
4443 M END
4444 > <reactant_uuid>
4445 c6a27a0e-72bc-4560-ae2f-626e47ed046b
4446
4447 > <source_uuid>
4448 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4449
4450 $$$$
4451
4452 CDK 0228171352
4453
4454 21 22 0 0 0 0 0 0 0 0999 V2000
4455 1.1513 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4456 0.5357 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4457 1.4124 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4458 2.9048 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4459 3.7816 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4460 5.2740 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4461 5.8897 -0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4462 7.3821 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4463 5.0129 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4464 3.5205 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4465 -0.9567 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4466 -1.8335 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4467 -3.3259 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4468 -3.9415 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4469 -5.4339 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4470 -6.0496 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4471 -6.3107 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4472 -3.0648 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4473 -3.6804 -2.2991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4474 -1.5724 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4475 -0.6956 -1.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4476 1 2 2 0 0 0 0
4477 2 3 1 0 0 0 0
4478 3 4 1 0 0 0 0
4479 4 5 2 0 0 0 0
4480 5 6 1 0 0 0 0
4481 6 7 2 0 0 0 0
4482 7 8 1 0 0 0 0
4483 7 9 1 0 0 0 0
4484 9 10 2 0 0 0 0
4485 2 11 1 0 0 0 0
4486 11 12 2 0 0 0 0
4487 12 13 1 0 0 0 0
4488 13 14 2 0 0 0 0
4489 14 15 1 0 0 0 0
4490 15 16 2 0 0 0 0
4491 15 17 1 0 0 0 0
4492 14 18 1 0 0 0 0
4493 18 19 1 0 0 0 0
4494 18 20 2 0 0 0 0
4495 20 21 1 0 0 0 0
4496 10 4 1 0 0 0 0
4497 20 11 1 0 0 0 0
4498 M CHG 1 15 1
4499 M CHG 1 17 -1
4500 M END
4501 > <reactant_uuid>
4502 551f7236-c11f-4ea4-9495-4173d815aec8
4503
4504 > <source_uuid>
4505 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4506
4507 $$$$
4508
4509 CDK 0228171352
4510
4511 21 22 0 0 0 0 0 0 0 0999 V2000
4512 0.2803 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4513 -0.1901 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4514 0.8081 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4515 2.2768 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4516 3.2751 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4517 4.7438 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4518 5.2143 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4519 6.6830 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4520 4.2160 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4521 2.7473 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4522 -1.6589 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4523 -2.6571 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4524 -2.1866 2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4525 -0.7179 2.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4526 -3.1849 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4527 -4.1258 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4528 -4.5963 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4529 -3.5981 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4530 -4.0685 -3.2448 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4531 -2.1293 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4532 -1.1311 -2.6354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4533 1 2 2 0 0 0 0
4534 2 3 1 0 0 0 0
4535 3 4 1 0 0 0 0
4536 4 5 2 0 0 0 0
4537 5 6 1 0 0 0 0
4538 6 7 2 0 0 0 0
4539 7 8 1 0 0 0 0
4540 7 9 1 0 0 0 0
4541 9 10 2 0 0 0 0
4542 2 11 1 0 0 0 0
4543 11 12 2 0 0 0 0
4544 12 13 1 0 0 0 0
4545 13 14 2 0 0 0 0
4546 13 15 1 0 0 0 0
4547 12 16 1 0 0 0 0
4548 16 17 2 0 0 0 0
4549 17 18 1 0 0 0 0
4550 18 19 1 0 0 0 0
4551 18 20 2 0 0 0 0
4552 20 21 1 0 0 0 0
4553 10 4 1 0 0 0 0
4554 20 11 1 0 0 0 0
4555 M CHG 1 13 1
4556 M CHG 1 15 -1
4557 M END
4558 > <reactant_uuid>
4559 4301e269-dafd-4e68-8a91-ea6920fd93fb
4560
4561 > <source_uuid>
4562 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4563
4564 $$$$
4565
4566 CDK 0228171352
4567
4568 21 22 0 0 0 0 0 0 0 0999 V2000
4569 -0.3596 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4570 -1.4951 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4571 -2.9117 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4572 -4.0472 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4573 -3.7663 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4574 -4.9018 1.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4575 -4.6209 2.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4576 -6.3184 0.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4577 -2.3497 0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4578 -2.0688 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4579 -1.2142 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4580 0.2024 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4581 0.4833 1.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4582 1.3379 -0.9096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4583 2.7545 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4584 3.8900 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4585 5.3065 -0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4586 5.5875 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4587 7.0040 1.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4588 4.4520 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4589 3.0354 1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4590 1 2 1 0 0 0 0
4591 2 3 2 0 0 0 0
4592 3 4 1 0 0 0 0
4593 4 5 2 0 0 0 0
4594 5 6 1 0 0 0 0
4595 6 7 2 0 0 0 0
4596 6 8 1 0 0 0 0
4597 5 9 1 0 0 0 0
4598 9 10 1 0 0 0 0
4599 9 11 2 0 0 0 0
4600 11 12 1 0 0 0 0
4601 12 13 2 0 0 0 0
4602 12 14 1 0 0 0 0
4603 14 15 1 0 0 0 0
4604 15 16 2 0 0 0 0
4605 16 17 1 0 0 0 0
4606 17 18 2 0 0 0 0
4607 18 19 1 0 0 0 0
4608 18 20 1 0 0 0 0
4609 20 21 2 0 0 0 0
4610 11 2 1 0 0 0 0
4611 21 15 1 0 0 0 0
4612 M CHG 1 6 1
4613 M CHG 1 8 -1
4614 M END
4615 > <reactant_uuid>
4616 284be6b9-a6c9-430b-a8b1-3b7f2009f053
4617
4618 > <source_uuid>
4619 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4620
4621 $$$$
4622
4623 CDK 0228171352
4624
4625 21 22 0 0 0 0 0 0 0 0999 V2000
4626 -3.6804 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4627 -3.0648 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4628 -3.9415 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4629 -5.4339 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4630 -6.0496 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4631 -6.3107 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4632 -3.3259 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4633 -1.8335 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4634 -0.9567 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4635 0.5357 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4636 1.1513 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4637 1.4124 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4638 2.9048 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4639 3.7816 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4640 5.2740 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4641 5.8897 -0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4642 7.3821 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4643 5.0129 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4644 3.5205 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4645 -1.5724 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4646 -0.6956 -1.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4647 1 2 1 0 0 0 0
4648 2 3 2 0 0 0 0
4649 3 4 1 0 0 0 0
4650 4 5 2 0 0 0 0
4651 4 6 1 0 0 0 0
4652 3 7 1 0 0 0 0
4653 7 8 2 0 0 0 0
4654 8 9 1 0 0 0 0
4655 9 10 1 0 0 0 0
4656 10 11 2 0 0 0 0
4657 10 12 1 0 0 0 0
4658 12 13 1 0 0 0 0
4659 13 14 2 0 0 0 0
4660 14 15 1 0 0 0 0
4661 15 16 2 0 0 0 0
4662 16 17 1 0 0 0 0
4663 16 18 1 0 0 0 0
4664 18 19 2 0 0 0 0
4665 9 20 2 0 0 0 0
4666 20 21 1 0 0 0 0
4667 20 2 1 0 0 0 0
4668 19 13 1 0 0 0 0
4669 M CHG 1 4 1
4670 M CHG 1 6 -1
4671 M END
4672 > <reactant_uuid>
4673 750ca5e7-72f2-42cc-a402-2ba5b1f1a686
4674
4675 > <source_uuid>
4676 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4677
4678 $$$$
4679
4680 CDK 0228171352
4681
4682 21 22 0 0 0 0 0 0 0 0999 V2000
4683 -0.4703 -2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4684 -1.5413 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4685 -2.9863 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4686 -3.3603 -3.3760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4687 -4.0573 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4688 -3.6834 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4689 -4.7544 1.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4690 -6.1994 1.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4691 -4.3805 3.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4692 -2.2384 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4693 -1.1673 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4694 0.2777 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4695 0.6516 1.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4696 1.3487 -0.7160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4697 2.7937 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4698 3.8647 -1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4699 5.3097 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4700 5.6837 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4701 7.1287 0.8939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4702 4.6127 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4703 3.1677 1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4704 1 2 1 0 0 0 0
4705 2 3 2 0 0 0 0
4706 3 4 1 0 0 0 0
4707 3 5 1 0 0 0 0
4708 5 6 2 0 0 0 0
4709 6 7 1 0 0 0 0
4710 7 8 2 0 0 0 0
4711 7 9 1 0 0 0 0
4712 6 10 1 0 0 0 0
4713 10 11 2 0 0 0 0
4714 11 12 1 0 0 0 0
4715 12 13 2 0 0 0 0
4716 12 14 1 0 0 0 0
4717 14 15 1 0 0 0 0
4718 15 16 2 0 0 0 0
4719 16 17 1 0 0 0 0
4720 17 18 2 0 0 0 0
4721 18 19 1 0 0 0 0
4722 18 20 1 0 0 0 0
4723 20 21 2 0 0 0 0
4724 11 2 1 0 0 0 0
4725 21 15 1 0 0 0 0
4726 M CHG 1 7 1
4727 M CHG 1 9 -1
4728 M END
4729 > <reactant_uuid>
4730 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4
4731
4732 > <source_uuid>
4733 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4734
4735 $$$$
4736
4737 CDK 0228171352
4738
4739 21 22 0 0 0 0 0 0 0 0999 V2000
4740 -1.1311 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4741 -2.1293 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4742 -3.5981 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4743 -4.0685 -3.2448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4744 -4.5963 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4745 -4.1258 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4746 -2.6571 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4747 -2.1866 2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4748 -0.7179 2.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4749 -3.1849 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4750 -1.6589 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4751 -0.1901 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4752 0.2803 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4753 0.8081 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4754 2.2768 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4755 3.2751 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4756 4.7438 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4757 5.2143 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4758 6.6830 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4759 4.2160 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4760 2.7473 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4761 1 2 1 0 0 0 0
4762 2 3 2 0 0 0 0
4763 3 4 1 0 0 0 0
4764 3 5 1 0 0 0 0
4765 5 6 2 0 0 0 0
4766 6 7 1 0 0 0 0
4767 7 8 1 0 0 0 0
4768 8 9 2 0 0 0 0
4769 8 10 1 0 0 0 0
4770 7 11 2 0 0 0 0
4771 11 12 1 0 0 0 0
4772 12 13 2 0 0 0 0
4773 12 14 1 0 0 0 0
4774 14 15 1 0 0 0 0
4775 15 16 2 0 0 0 0
4776 16 17 1 0 0 0 0
4777 17 18 2 0 0 0 0
4778 18 19 1 0 0 0 0
4779 18 20 1 0 0 0 0
4780 20 21 2 0 0 0 0
4781 11 2 1 0 0 0 0
4782 21 15 1 0 0 0 0
4783 M CHG 1 8 1
4784 M CHG 1 10 -1
4785 M END
4786 > <reactant_uuid>
4787 3f173380-73d2-4980-9611-6630087b1465
4788
4789 > <source_uuid>
4790 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4791
4792 $$$$
4793
4794 CDK 0228171352
4795
4796 21 22 0 0 0 0 0 0 0 0999 V2000
4797 -4.2387 -2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4798 -3.6627 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4799 -4.5742 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4800 -3.9982 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4801 -4.9096 2.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4802 -2.5107 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4803 -1.5993 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4804 -0.1118 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4805 0.4642 2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4806 0.7996 -0.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4807 2.2871 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4808 3.1985 -1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4809 4.6860 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4810 5.2620 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4811 6.7494 0.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4812 4.3505 1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4813 2.8631 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4814 -2.1753 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4815 -1.2638 -1.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4816 0.2236 -1.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4817 -1.8398 -3.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4818 1 2 1 0 0 0 0
4819 2 3 2 0 0 0 0
4820 3 4 1 0 0 0 0
4821 4 5 1 0 0 0 0
4822 4 6 2 0 0 0 0
4823 6 7 1 0 0 0 0
4824 7 8 1 0 0 0 0
4825 8 9 2 0 0 0 0
4826 8 10 1 0 0 0 0
4827 10 11 1 0 0 0 0
4828 11 12 2 0 0 0 0
4829 12 13 1 0 0 0 0
4830 13 14 2 0 0 0 0
4831 14 15 1 0 0 0 0
4832 14 16 1 0 0 0 0
4833 16 17 2 0 0 0 0
4834 7 18 2 0 0 0 0
4835 18 19 1 0 0 0 0
4836 19 20 2 0 0 0 0
4837 19 21 1 0 0 0 0
4838 18 2 1 0 0 0 0
4839 17 11 1 0 0 0 0
4840 M CHG 1 19 1
4841 M CHG 1 21 -1
4842 M END
4843 > <reactant_uuid>
4844 57c24845-2684-4032-85aa-d42fb2cdd9ec
4845
4846 > <source_uuid>
4847 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4848
4849 $$$$
4850
4851 CDK 0228171352
4852
4853 22 23 0 0 0 0 0 0 0 0999 V2000
4854 -7.2630 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4855 -5.7817 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4856 -5.2461 2.1516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4857 -4.8362 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4858 -5.3718 -1.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4859 -3.3550 -0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4860 -2.8193 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4861 -1.3381 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4862 -0.3925 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4863 1.0887 0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4864 1.6243 1.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4865 2.0342 -0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4866 3.5155 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4867 4.4610 -1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4868 5.9422 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4869 6.4779 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4870 7.9591 0.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4871 5.5323 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4872 4.0511 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4873 -0.9282 -1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4874 -2.4094 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4875 -2.9450 -2.7428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4876 1 2 1 0 0 0 0
4877 2 3 1 0 0 0 0
4878 2 4 1 0 0 0 0
4879 4 5 2 0 0 0 0
4880 4 6 1 0 0 0 0
4881 6 7 2 0 0 0 0
4882 7 8 1 0 0 0 0
4883 8 9 2 0 0 0 0
4884 9 10 1 0 0 0 0
4885 10 11 2 0 0 0 0
4886 10 12 1 0 0 0 0
4887 12 13 1 0 0 0 0
4888 13 14 2 0 0 0 0
4889 14 15 1 0 0 0 0
4890 15 16 2 0 0 0 0
4891 16 17 1 0 0 0 0
4892 16 18 1 0 0 0 0
4893 18 19 2 0 0 0 0
4894 9 20 1 0 0 0 0
4895 20 21 2 0 0 0 0
4896 21 22 1 0 0 0 0
4897 21 6 1 0 0 0 0
4898 19 13 1 0 0 0 0
4899 M END
4900 > <reactant_uuid>
4901 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8
4902
4903 > <source_uuid>
4904 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4905
4906 $$$$
4907
4908 CDK 0228171352
4909
4910 22 23 0 0 0 0 0 0 0 0999 V2000
4911 -3.1089 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4912 -3.3494 -2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4913 -4.7519 -2.0497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4914 -2.1874 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4915 -0.7849 -2.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4916 -2.4279 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4917 -3.8304 0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4918 -4.0708 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4919 -2.9088 2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4920 -3.1493 4.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4921 -1.5064 2.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4922 -1.2659 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4923 0.1366 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4924 0.3771 -1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4925 1.2986 1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4926 2.7011 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4927 2.9415 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4928 4.3440 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4929 5.5060 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4930 6.9085 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4931 5.2655 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4932 3.8631 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4933 1 2 1 0 0 0 0
4934 2 3 1 0 0 0 0
4935 2 4 1 0 0 0 0
4936 4 5 2 0 0 0 0
4937 4 6 1 0 0 0 0
4938 6 7 2 0 0 0 0
4939 7 8 1 0 0 0 0
4940 8 9 2 0 0 0 0
4941 9 10 1 0 0 0 0
4942 9 11 1 0 0 0 0
4943 11 12 2 0 0 0 0
4944 12 13 1 0 0 0 0
4945 13 14 2 0 0 0 0
4946 13 15 1 0 0 0 0
4947 15 16 1 0 0 0 0
4948 16 17 2 0 0 0 0
4949 17 18 1 0 0 0 0
4950 18 19 2 0 0 0 0
4951 19 20 1 0 0 0 0
4952 19 21 1 0 0 0 0
4953 21 22 2 0 0 0 0
4954 12 6 1 0 0 0 0
4955 22 16 1 0 0 0 0
4956 M END
4957 > <reactant_uuid>
4958 3b7018fc-2ce3-4c44-9a60-c7924fd56af0
4959
4960 > <source_uuid>
4961 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4962
4963 $$$$
4964
4965 CDK 0228171352
4966
4967 22 23 0 0 0 0 0 0 0 0999 V2000
4968 -5.9477 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4969 -5.1599 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4970 -5.8715 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4971 -3.6606 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4972 -2.9490 -2.8671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4973 -2.8728 -0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4974 -3.5844 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4975 -2.7966 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4976 -3.5082 3.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4977 -1.2972 2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4978 -0.5857 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4979 0.9137 0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4980 1.7015 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4981 1.6253 -0.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4982 3.1246 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4983 3.8362 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4984 5.3356 -1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4985 6.1233 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4986 7.6227 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4987 5.4118 0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4988 3.9124 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4989 -1.3734 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4990 1 2 1 0 0 0 0
4991 2 3 2 0 0 0 0
4992 2 4 1 0 0 0 0
4993 4 5 1 0 0 0 0
4994 4 6 1 0 0 0 0
4995 6 7 2 0 0 0 0
4996 7 8 1 0 0 0 0
4997 8 9 1 0 0 0 0
4998 8 10 2 0 0 0 0
4999 10 11 1 0 0 0 0
5000 11 12 1 0 0 0 0
5001 12 13 2 0 0 0 0
5002 12 14 1 0 0 0 0
5003 14 15 1 0 0 0 0
5004 15 16 2 0 0 0 0
5005 16 17 1 0 0 0 0
5006 17 18 2 0 0 0 0
5007 18 19 1 0 0 0 0
5008 18 20 1 0 0 0 0
5009 20 21 2 0 0 0 0
5010 11 22 2 0 0 0 0
5011 22 6 1 0 0 0 0
5012 21 15 1 0 0 0 0
5013 M END
5014 > <reactant_uuid>
5015 e4839cff-3b3b-42e6-ada1-ef047c77d849
5016
5017 > <source_uuid>
5018 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5019
5020 $$$$
5021
5022 CDK 0228171352
5023
5024 20 22 0 0 0 0 0 0 0 0999 V2000
5025 -0.2480 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5026 -0.0645 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5027 -1.2620 -1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5028 -2.6430 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5029 -2.8265 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5030 -4.2076 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5031 -5.4051 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5032 -6.7861 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5033 -5.2216 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5034 -3.8406 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5035 1.3166 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5036 1.5001 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5037 2.8811 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5038 4.0786 -2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5039 3.8951 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5040 4.8787 0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5041 4.1055 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5042 4.6910 3.2832 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5043 2.6441 1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5044 2.5141 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5045 1 2 2 0 0 0 0
5046 2 3 1 0 0 0 0
5047 3 4 1 0 0 0 0
5048 4 5 2 0 0 0 0
5049 5 6 1 0 0 0 0
5050 6 7 2 0 0 0 0
5051 7 8 1 0 0 0 0
5052 7 9 1 0 0 0 0
5053 9 10 2 0 0 0 0
5054 2 11 1 0 0 0 0
5055 11 12 2 0 0 0 0
5056 12 13 1 0 0 0 0
5057 13 14 2 0 0 0 0
5058 14 15 1 0 0 0 0
5059 15 16 1 0 0 0 0
5060 16 17 2 0 0 0 0
5061 17 18 1 0 0 0 0
5062 17 19 1 0 0 0 0
5063 19 20 1 0 0 0 0
5064 10 4 1 0 0 0 0
5065 20 11 1 0 0 0 0
5066 20 15 2 0 0 0 0
5067 M END
5068 > <reactant_uuid>
5069 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3
5070
5071 > <source_uuid>
5072 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5073
5074 $$$$
5075
5076 CDK 0228171352
5077
5078 19 20 0 0 0 0 0 0 0 0999 V2000
5079 -1.1623 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5080 -2.2106 -1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5081 -3.6639 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5082 -4.7122 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5083 -4.3072 0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5084 -5.3556 1.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5085 -2.8540 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5086 -2.4490 2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5087 -1.8056 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5088 -0.3524 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5089 0.0526 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5090 0.6960 -0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5091 2.1492 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5092 3.1976 -1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5093 4.6508 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5094 5.0558 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5095 6.5091 0.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5096 4.0075 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5097 2.5542 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5098 1 2 1 0 0 0 0
5099 2 3 2 0 0 0 0
5100 3 4 1 0 0 0 0
5101 4 5 2 0 0 0 0
5102 5 6 1 0 0 0 0
5103 5 7 1 0 0 0 0
5104 7 8 1 0 0 0 0
5105 7 9 2 0 0 0 0
5106 9 10 1 0 0 0 0
5107 10 11 2 0 0 0 0
5108 10 12 1 0 0 0 0
5109 12 13 1 0 0 0 0
5110 13 14 2 0 0 0 0
5111 14 15 1 0 0 0 0
5112 15 16 2 0 0 0 0
5113 16 17 1 0 0 0 0
5114 16 18 1 0 0 0 0
5115 18 19 2 0 0 0 0
5116 9 2 1 0 0 0 0
5117 19 13 1 0 0 0 0
5118 M END
5119 > <reactant_uuid>
5120 66753e07-fad8-4032-8585-5e14338a8a2f
5121
5122 > <source_uuid>
5123 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5124
5125 $$$$
5126
5127 CDK 0228171352
5128
5129 21 22 0 0 0 0 0 0 0 0999 V2000
5130 4.4318 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5131 4.8503 -1.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5132 3.8121 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5133 2.3554 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5134 1.3172 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5135 -0.1395 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5136 -0.5580 -1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5137 -1.1777 0.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5138 -2.6344 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5139 -3.6726 1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5140 -5.1293 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5141 -5.5478 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5142 -7.0045 -0.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5143 -4.5096 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5144 -3.0529 -1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5145 1.7357 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5146 0.6975 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5147 1.1160 3.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5148 3.1924 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5149 4.2306 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5150 5.6873 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5151 1 2 1 0 0 0 0
5152 2 3 1 0 0 0 0
5153 3 4 2 0 0 0 0
5154 4 5 1 0 0 0 0
5155 5 6 1 0 0 0 0
5156 6 7 2 0 0 0 0
5157 6 8 1 0 0 0 0
5158 8 9 1 0 0 0 0
5159 9 10 2 0 0 0 0
5160 10 11 1 0 0 0 0
5161 11 12 2 0 0 0 0
5162 12 13 1 0 0 0 0
5163 12 14 1 0 0 0 0
5164 14 15 2 0 0 0 0
5165 5 16 2 0 0 0 0
5166 16 17 1 0 0 0 0
5167 17 18 1 0 0 0 0
5168 16 19 1 0 0 0 0
5169 19 20 2 0 0 0 0
5170 20 21 1 0 0 0 0
5171 20 3 1 0 0 0 0
5172 15 9 1 0 0 0 0
5173 M END
5174 > <reactant_uuid>
5175 9c62372c-ab58-4fde-9933-8e31693c0c1d
5176
5177 > <source_uuid>
5178 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5179
5180 $$$$
5181
5182 CDK 0228171352
5183
5184 21 22 0 0 0 0 0 0 0 0999 V2000
5185 -6.5232 0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5186 -5.5409 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5187 -4.0680 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5188 -3.5775 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5189 -2.1046 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5190 -1.6140 2.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5191 -2.5963 3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5192 -1.1223 -0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5193 0.3506 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5194 0.8412 1.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5195 1.3330 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5196 2.8058 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5197 3.7882 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5198 5.2610 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5199 5.7516 -0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5200 7.2245 0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5201 4.7693 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5202 3.2964 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5203 -1.6128 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5204 -3.0857 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5205 -3.5763 -3.1463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5206 1 2 1 0 0 0 0
5207 2 3 1 0 0 0 0
5208 3 4 2 0 0 0 0
5209 4 5 1 0 0 0 0
5210 5 6 1 0 0 0 0
5211 6 7 1 0 0 0 0
5212 5 8 2 0 0 0 0
5213 8 9 1 0 0 0 0
5214 9 10 2 0 0 0 0
5215 9 11 1 0 0 0 0
5216 11 12 1 0 0 0 0
5217 12 13 2 0 0 0 0
5218 13 14 1 0 0 0 0
5219 14 15 2 0 0 0 0
5220 15 16 1 0 0 0 0
5221 15 17 1 0 0 0 0
5222 17 18 2 0 0 0 0
5223 8 19 1 0 0 0 0
5224 19 20 2 0 0 0 0
5225 20 21 1 0 0 0 0
5226 20 3 1 0 0 0 0
5227 18 12 1 0 0 0 0
5228 M END
5229 > <reactant_uuid>
5230 8fbbe910-b631-47d3-9395-61573276905a
5231
5232 > <source_uuid>
5233 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5234
5235 $$$$
5236
5237 CDK 0228171352
5238
5239 21 22 0 0 0 0 0 0 0 0999 V2000
5240 -5.8181 -1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5241 -4.3184 -1.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5242 -3.5969 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5243 -4.3750 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5244 -3.6534 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5245 -2.1538 2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5246 -1.4322 3.4338 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5247 -1.3757 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5248 0.1240 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5249 0.8455 2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5250 0.9021 -0.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5251 2.4017 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5252 3.1798 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5253 4.6794 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5254 5.4010 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5255 6.9006 -0.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5256 4.6229 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5257 3.1233 0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5258 -2.0972 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5259 -1.3191 -1.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5260 -2.0407 -3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5261 1 2 1 0 0 0 0
5262 2 3 1 0 0 0 0
5263 3 4 2 0 0 0 0
5264 4 5 1 0 0 0 0
5265 5 6 2 0 0 0 0
5266 6 7 1 0 0 0 0
5267 6 8 1 0 0 0 0
5268 8 9 1 0 0 0 0
5269 9 10 2 0 0 0 0
5270 9 11 1 0 0 0 0
5271 11 12 1 0 0 0 0
5272 12 13 2 0 0 0 0
5273 13 14 1 0 0 0 0
5274 14 15 2 0 0 0 0
5275 15 16 1 0 0 0 0
5276 15 17 1 0 0 0 0
5277 17 18 2 0 0 0 0
5278 8 19 2 0 0 0 0
5279 19 20 1 0 0 0 0
5280 20 21 1 0 0 0 0
5281 19 3 1 0 0 0 0
5282 18 12 1 0 0 0 0
5283 M END
5284 > <reactant_uuid>
5285 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd
5286
5287 > <source_uuid>
5288 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5289
5290 $$$$
5291
5292 CDK 0228171352
5293
5294 21 23 0 0 0 0 0 0 0 0999 V2000
5295 -1.7353 -2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5296 -0.9723 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5297 -1.7093 0.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5298 -3.2092 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5299 -3.9462 1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5300 -5.4461 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5301 -6.2091 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5302 -7.7090 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5303 -5.4721 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5304 -3.9722 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5305 0.5276 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5306 1.2645 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5307 2.7645 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5308 3.5274 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5309 4.9977 -0.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5310 5.1694 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5311 6.4759 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5312 7.7674 0.8697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5313 3.8053 1.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5314 2.7905 0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5315 1.2906 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5316 1 2 2 0 0 0 0
5317 2 3 1 0 0 0 0
5318 3 4 1 0 0 0 0
5319 4 5 2 0 0 0 0
5320 5 6 1 0 0 0 0
5321 6 7 2 0 0 0 0
5322 7 8 1 0 0 0 0
5323 7 9 1 0 0 0 0
5324 9 10 2 0 0 0 0
5325 2 11 1 0 0 0 0
5326 11 12 2 0 0 0 0
5327 12 13 1 0 0 0 0
5328 13 14 2 0 0 0 0
5329 14 15 1 0 0 0 0
5330 15 16 1 0 0 0 0
5331 16 17 1 0 0 0 0
5332 17 18 1 0 0 0 0
5333 16 19 2 0 0 0 0
5334 19 20 1 0 0 0 0
5335 20 21 2 0 0 0 0
5336 10 4 1 0 0 0 0
5337 21 11 1 0 0 0 0
5338 20 14 1 0 0 0 0
5339 M END
5340 > <reactant_uuid>
5341 ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d
5342
5343 > <source_uuid>
5344 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5345
5346 $$$$
5347
5348 CDK 0228171352
5349
5350 17 18 0 0 0 0 0 0 0 0999 V2000
5351 0.0570 1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5352 -0.4770 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5353 0.4699 -0.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5354 1.9508 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5355 2.8978 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5356 4.3787 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5357 4.9127 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5358 6.3936 0.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5359 3.9658 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5360 2.4848 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5361 -1.9580 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5362 -2.9049 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5363 -4.3858 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5364 -4.9198 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5365 -6.4008 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5366 -3.9729 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5367 -2.4920 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5368 1 2 2 0 0 0 0
5369 2 3 1 0 0 0 0
5370 3 4 1 0 0 0 0
5371 4 5 2 0 0 0 0
5372 5 6 1 0 0 0 0
5373 6 7 2 0 0 0 0
5374 7 8 1 0 0 0 0
5375 7 9 1 0 0 0 0
5376 9 10 2 0 0 0 0
5377 2 11 1 0 0 0 0
5378 11 12 2 0 0 0 0
5379 12 13 1 0 0 0 0
5380 13 14 2 0 0 0 0
5381 14 15 1 0 0 0 0
5382 14 16 1 0 0 0 0
5383 16 17 2 0 0 0 0
5384 10 4 1 0 0 0 0
5385 17 11 1 0 0 0 0
5386 M END
5387 > <reactant_uuid>
5388 9750a3fa-97eb-444a-bc34-8ea1560759f4
5389
5390 > <source_uuid>
5391 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5392
5393 $$$$