Mercurial > repos > bgruening > rxdock_rbdock

comparison test-data/poses.sdf @ 0:35ee2e002bb0 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
author bgruening
date Sat, 04 Apr 2020 15:00:22 -0400
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comparison
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-1:000000000000 0:35ee2e002bb0
1 COCC(C)C(CCl)c1cccc(Br)c1
2 OpenBabel03162018053D
3 libRbt.so/2013.1/901 2013/11/27
4 15 15 0 0 0 0 0 0 0 0999 V2000
5 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
6 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
7 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
8 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
9 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
10 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0
11 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
12 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
14 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
15 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
16 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
17 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
18 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0
19 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
20 1 2 1 0 0 0 0
21 2 3 1 0 0 0 0
22 3 4 1 0 0 0 0
23 4 5 1 1 0 0 0
24 4 6 1 0 0 0 0
25 6 7 1 1 0 0 0
26 6 9 1 0 0 0 0
27 7 8 1 0 0 0 0
28 9 10 1 0 0 0 0
29 9 15 2 0 0 0 0
30 10 11 2 0 0 0 0
31 11 12 1 0 0 0 0
32 12 13 2 0 0 0 0
33 13 14 1 0 0 0 0
34 13 15 1 0 0 0 0
35 M END
36 > <Name>
37 COCC(C)C(CCl)c1cccc(Br)c1
38
39 > <TransFSScore>
40 0.258377
41
42 $$$$
43 COCC(C)C(CCl)c1cccc(Br)c1
44 OpenBabel03162018053D
45 libRbt.so/2013.1/901 2013/11/27
46 15 15 0 0 0 0 0 0 0 0999 V2000
47 5.6183 -0.0012 26.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
48 6.1674 -1.0474 25.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
49 5.1412 -1.6856 24.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
50 5.7556 -2.7964 23.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
51 4.6702 -3.4858 22.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
52 6.9796 -2.3138 22.8727 C 0 0 1 0 0 0 0 0 0 0 0 0
53 7.6828 -3.4659 22.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
54 8.1636 -4.8702 23.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
55 6.7068 -1.0412 22.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
56 6.9589 0.2496 22.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
57 6.7362 1.3947 21.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
58 6.2313 1.2861 20.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
59 5.9256 0.0281 19.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
60 5.2267 -0.1367 18.2360 Br 0 0 0 0 0 0 0 0 0 0 0 0
61 6.1388 -1.1182 20.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
62 1 2 1 0 0 0 0
63 2 3 1 0 0 0 0
64 3 4 1 0 0 0 0
65 4 5 1 6 0 0 0
66 4 6 1 0 0 0 0
67 6 7 1 6 0 0 0
68 6 9 1 0 0 0 0
69 7 8 1 0 0 0 0
70 9 10 1 0 0 0 0
71 9 15 2 0 0 0 0
72 10 11 2 0 0 0 0
73 11 12 1 0 0 0 0
74 12 13 2 0 0 0 0
75 13 14 1 0 0 0 0
76 13 15 1 0 0 0 0
77 M END
78 > <Name>
79 COCC(C)C(CCl)c1cccc(Br)c1
80
81 > <TransFSScore>
82 0.047733
83
84 $$$$
85 COCC(C)C(CCl)c1cccc(Br)c1
86 OpenBabel03162018053D
87 libRbt.so/2013.1/901 2013/11/27
88 15 15 0 0 0 0 0 0 0 0999 V2000
89 7.9912 -4.2501 22.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
90 7.3105 -3.3249 23.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
91 8.2107 -2.3148 23.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
92 7.4791 -1.3723 24.5125 C 0 0 1 0 0 0 0 0 0 0 0 0
93 8.4280 -0.2734 25.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
94 6.1337 -0.7983 23.9352 C 0 0 1 0 0 0 0 0 0 0 0 0
95 5.3067 0.0046 24.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
96 4.6297 -0.9578 26.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0
97 6.2752 -0.1245 22.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
98 6.6158 1.2351 22.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
99 6.7706 1.8280 21.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
100 6.5661 1.0857 20.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
101 6.1791 -0.2435 20.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
102 5.8852 -1.2650 18.5471 Br 0 0 0 0 0 0 0 0 0 0 0 0
103 6.0149 -0.8371 21.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
104 1 2 1 0 0 0 0
105 2 3 1 0 0 0 0
106 3 4 1 0 0 0 0
107 4 5 1 6 0 0 0
108 4 6 1 0 0 0 0
109 6 7 1 1 0 0 0
110 6 9 1 0 0 0 0
111 7 8 1 0 0 0 0
112 9 10 1 0 0 0 0
113 9 15 2 0 0 0 0
114 10 11 2 0 0 0 0
115 11 12 1 0 0 0 0
116 12 13 2 0 0 0 0
117 13 14 1 0 0 0 0
118 13 15 1 0 0 0 0
119 M END
120 > <Name>
121 COCC(C)C(CCl)c1cccc(Br)c1
122
123 > <TransFSScore>
124 0.036412
125
126 $$$$
127 COCC(C)C(CCl)c1cccc(Br)c1
128 OpenBabel03162018053D
129 libRbt.so/2013.1/901 2013/11/27
130 15 15 0 0 0 0 0 0 0 0999 V2000
131 4.8752 2.7684 22.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
132 5.2407 1.6165 23.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
133 6.2815 1.9347 24.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
134 6.8099 0.6447 24.7112 C 0 0 1 0 0 0 0 0 0 0 0 0
135 5.6691 -0.1167 25.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
136 7.6374 -0.2606 23.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
137 8.4391 -1.3825 24.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
138 9.4574 -2.3951 23.3867 Cl 0 0 0 0 0 0 0 0 0 0 0 0
139 6.8550 -0.7145 22.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
140 6.2296 -1.9741 22.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
141 5.4979 -2.3632 21.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
142 5.3890 -1.5139 20.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
143 6.0392 -0.2872 20.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
144 5.9109 0.8758 18.7232 Br 0 0 0 0 0 0 0 0 0 0 0 0
145 6.7787 0.1013 21.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
146 1 2 1 0 0 0 0
147 2 3 1 0 0 0 0
148 3 4 1 0 0 0 0
149 4 5 1 6 0 0 0
150 4 6 1 0 0 0 0
151 6 7 1 1 0 0 0
152 6 9 1 0 0 0 0
153 7 8 1 0 0 0 0
154 9 10 1 0 0 0 0
155 9 15 2 0 0 0 0
156 10 11 2 0 0 0 0
157 11 12 1 0 0 0 0
158 12 13 2 0 0 0 0
159 13 14 1 0 0 0 0
160 13 15 1 0 0 0 0
161 M END
162 > <Name>
163 COCC(C)C(CCl)c1cccc(Br)c1
164
165 > <TransFSScore>
166 0.034355
167
168 $$$$
169 COCC(C)C(CCl)c1cccc(Br)c1
170 OpenBabel03162018053D
171 libRbt.so/2013.1/901 2013/11/27
172 15 15 0 0 0 0 0 0 0 0999 V2000
173 12.0159 0.4308 24.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
174 11.2305 -0.3527 23.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
175 9.8756 -0.4178 24.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
176 9.0421 -1.2686 23.3667 C 0 0 1 0 0 0 0 0 0 0 0 0
177 9.4897 -2.7379 23.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
178 7.4903 -1.0977 23.5550 C 0 0 1 0 0 0 0 0 0 0 0 0
179 7.0272 -1.2508 25.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
180 5.2710 -1.0815 25.3040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
181 6.8920 0.1094 22.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
182 6.5737 1.3162 23.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
183 6.0599 2.4139 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
184 5.8254 2.3312 21.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
185 6.0822 1.1358 20.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
186 5.7577 1.0025 18.8754 Br 0 0 0 0 0 0 0 0 0 0 0 0
187 6.5877 0.0336 21.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
188 1 2 1 0 0 0 0
189 2 3 1 0 0 0 0
190 3 4 1 0 0 0 0
191 4 5 1 1 0 0 0
192 4 6 1 0 0 0 0
193 6 7 1 1 0 0 0
194 6 9 1 0 0 0 0
195 7 8 1 0 0 0 0
196 9 10 1 0 0 0 0
197 9 15 2 0 0 0 0
198 10 11 2 0 0 0 0
199 11 12 1 0 0 0 0
200 12 13 2 0 0 0 0
201 13 14 1 0 0 0 0
202 13 15 1 0 0 0 0
203 M END
204 > <Name>
205 COCC(C)C(CCl)c1cccc(Br)c1
206
207 > <TransFSScore>
208 0.146235
209
210 $$$$
211 COCC(C)C(CCl)c1cccc(Br)c1
212 OpenBabel03162018053D
213 libRbt.so/2013.1/901 2013/11/27
214 15 15 0 0 0 0 0 0 0 0999 V2000
215 -1.8683 -2.5290 20.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
216 -1.0711 -1.5304 20.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
217 -1.3717 -0.2402 20.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
218 -0.5452 0.8331 21.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
219 -0.8592 2.2292 20.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
220 -0.6688 0.7629 22.7352 C 0 0 1 0 0 0 0 0 0 0 0 0
221 0.2088 1.8151 23.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
222 0.1293 1.7642 25.2541 Cl 0 0 0 0 0 0 0 0 0 0 0 0
223 -2.1183 0.6446 23.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
224 -2.6409 -0.5652 23.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
225 -3.9465 -0.6537 24.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
226 -4.7785 0.4595 24.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
227 -4.3048 1.6514 23.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
228 -5.4281 3.1729 23.6585 Br 0 0 0 0 0 0 0 0 0 0 0 0
229 -3.0031 1.7411 23.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
230 1 2 1 0 0 0 0
231 2 3 1 0 0 0 0
232 3 4 1 0 0 0 0
233 4 5 1 6 0 0 0
234 4 6 1 0 0 0 0
235 6 7 1 1 0 0 0
236 6 9 1 0 0 0 0
237 7 8 1 0 0 0 0
238 9 10 1 0 0 0 0
239 9 15 2 0 0 0 0
240 10 11 2 0 0 0 0
241 11 12 1 0 0 0 0
242 12 13 2 0 0 0 0
243 13 14 1 0 0 0 0
244 13 15 1 0 0 0 0
245 M END
246 > <Name>
247 COCC(C)C(CCl)c1cccc(Br)c1
248
249 > <TransFSScore>
250 0.016716
251
252 $$$$
253 COCC(C)C(CCl)c1cccc(Br)c1
254 OpenBabel03162018053D
255 libRbt.so/2013.1/901 2013/11/27
256 15 15 0 0 0 0 0 0 0 0999 V2000
257 0.9580 8.5067 21.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
258 1.7688 9.6438 21.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
259 2.3660 9.5315 23.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
260 3.2742 10.7457 23.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
261 3.9229 10.6460 24.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
262 4.3215 11.0024 22.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
263 5.1045 12.3359 22.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
264 6.4302 12.2991 23.5128 Cl 0 0 0 0 0 0 0 0 0 0 0 0
265 5.1874 9.7749 21.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
266 5.0809 9.1117 20.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
267 5.8916 8.0186 20.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
268 6.8178 7.5392 21.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
269 6.9069 8.1428 22.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
270 8.1541 7.4954 23.6747 Br 0 0 0 0 0 0 0 0 0 0 0 0
271 6.0919 9.2302 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
272 1 2 1 0 0 0 0
273 2 3 1 0 0 0 0
274 3 4 1 0 0 0 0
275 4 5 1 1 0 0 0
276 4 6 1 0 0 0 0
277 6 7 1 1 0 0 0
278 6 9 1 0 0 0 0
279 7 8 1 0 0 0 0
280 9 10 1 0 0 0 0
281 9 15 2 0 0 0 0
282 10 11 2 0 0 0 0
283 11 12 1 0 0 0 0
284 12 13 2 0 0 0 0
285 13 14 1 0 0 0 0
286 13 15 1 0 0 0 0
287 M END
288 > <Name>
289 COCC(C)C(CCl)c1cccc(Br)c1
290
291 > <TransFSScore>
292 0.032918
293
294 $$$$
295 COCC(C)C(CCl)c1cccc(Br)c1
296 OpenBabel03162018053D
297 libRbt.so/2013.1/901 2013/11/27
298 15 15 0 0 0 0 0 0 0 0999 V2000
299 5.1405 1.9522 13.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
300 3.9897 2.5244 14.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
301 4.1117 3.9481 14.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
302 2.8571 4.5499 14.9000 C 0 0 1 0 0 0 0 0 0 0 0 0
303 2.9631 6.0816 14.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
304 1.5123 4.0583 14.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
305 0.2448 4.5705 14.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
306 -1.3130 4.1031 14.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0
307 1.4685 4.1888 12.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
308 1.6334 3.0791 11.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
309 1.5620 3.2040 10.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
310 1.3475 4.4470 9.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
311 1.2331 5.5654 10.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
312 0.9526 7.2665 9.9251 Br 0 0 0 0 0 0 0 0 0 0 0 0
313 1.3127 5.4456 12.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
314 1 2 1 0 0 0 0
315 2 3 1 0 0 0 0
316 3 4 1 0 0 0 0
317 4 5 1 6 0 0 0
318 4 6 1 0 0 0 0
319 6 7 1 1 0 0 0
320 6 9 1 0 0 0 0
321 7 8 1 0 0 0 0
322 9 10 1 0 0 0 0
323 9 15 2 0 0 0 0
324 10 11 2 0 0 0 0
325 11 12 1 0 0 0 0
326 12 13 2 0 0 0 0
327 13 14 1 0 0 0 0
328 13 15 1 0 0 0 0
329 M END
330 > <Name>
331 COCC(C)C(CCl)c1cccc(Br)c1
332
333 > <TransFSScore>
334 0.006152
335
336 $$$$
337 COCC(C)C(CCl)c1cccc(Br)c1
338 OpenBabel03162018053D
339 libRbt.so/2013.1/901 2013/11/27
340 15 15 0 0 0 0 0 0 0 0999 V2000
341 14.4662 6.3322 34.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
342 13.9059 5.0371 34.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
343 12.4775 5.1077 34.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
344 11.8873 3.6877 34.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
345 12.0974 3.0629 36.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
346 10.3923 3.6134 34.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
347 10.1405 4.3504 32.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
348 8.4388 4.4019 32.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0
349 9.7641 2.2083 34.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
350 9.9945 1.2104 33.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
351 9.4443 -0.0689 33.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
352 8.6264 -0.3832 34.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
353 8.3415 0.5980 35.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
354 7.2206 0.1903 37.0148 Br 0 0 0 0 0 0 0 0 0 0 0 0
355 8.8827 1.8805 35.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
356 1 2 1 0 0 0 0
357 2 3 1 0 0 0 0
358 3 4 1 0 0 0 0
359 4 5 1 1 0 0 0
360 4 6 1 0 0 0 0
361 6 7 1 6 0 0 0
362 6 9 1 0 0 0 0
363 7 8 1 0 0 0 0
364 9 10 1 0 0 0 0
365 9 15 2 0 0 0 0
366 10 11 2 0 0 0 0
367 11 12 1 0 0 0 0
368 12 13 2 0 0 0 0
369 13 14 1 0 0 0 0
370 13 15 1 0 0 0 0
371 M END
372 > <Name>
373 COCC(C)C(CCl)c1cccc(Br)c1
374
375 > <TransFSScore>
376 0.015375
377
378 $$$$
379 COCC(C)C(CCl)c1cccc(Br)c1
380 OpenBabel03162018053D
381 libRbt.so/2013.1/901 2013/11/27
382 15 15 0 0 0 0 0 0 0 0999 V2000
383 -2.2290 39.7636 9.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
384 -0.9365 39.4595 10.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
385 -0.0174 39.2247 8.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
386 1.3797 38.9258 9.5649 C 0 0 1 0 0 0 0 0 0 0 0 0
387 2.3815 38.6621 8.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
388 1.8856 40.0109 10.5844 C 0 0 1 0 0 0 0 0 0 0 0 0
389 3.2110 39.6176 11.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
390 3.8377 40.8167 12.4618 Cl 0 0 0 0 0 0 0 0 0 0 0 0
391 1.8361 41.4556 10.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
392 2.8116 41.9609 9.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
393 2.7405 43.2622 8.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
394 1.7043 44.1073 9.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
395 0.7579 43.6508 9.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
396 -0.6523 44.7921 10.4817 Br 0 0 0 0 0 0 0 0 0 0 0 0
397 0.8308 42.3535 10.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
398 1 2 1 0 0 0 0
399 2 3 1 0 0 0 0
400 3 4 1 0 0 0 0
401 4 5 1 6 0 0 0
402 4 6 1 0 0 0 0
403 6 7 1 6 0 0 0
404 6 9 1 0 0 0 0
405 7 8 1 0 0 0 0
406 9 10 1 0 0 0 0
407 9 15 2 0 0 0 0
408 10 11 2 0 0 0 0
409 11 12 1 0 0 0 0
410 12 13 2 0 0 0 0
411 13 14 1 0 0 0 0
412 13 15 1 0 0 0 0
413 M END
414 > <Name>
415 COCC(C)C(CCl)c1cccc(Br)c1
416
417 > <TransFSScore>
418 0.001560
419
420 $$$$
421 COCC(C)C(CCl)c1cccc(Br)c1
422 OpenBabel03162018053D
423 libRbt.so/2013.1/901 2013/11/27
424 15 15 0 0 0 0 0 0 0 0999 V2000
425 39.4363 -18.1255 11.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
426 38.8590 -17.3465 12.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
427 39.6446 -16.1764 12.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
428 38.9895 -15.3309 13.7815 C 0 0 1 0 0 0 0 0 0 0 0 0
429 39.8187 -14.0668 14.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
430 37.4716 -15.0180 13.5154 C 0 0 1 0 0 0 0 0 0 0 0 0
431 36.7677 -14.3140 14.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
432 35.0426 -13.9280 14.4621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
433 37.1875 -14.3984 12.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
434 37.4093 -13.0340 11.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
435 37.1768 -12.4894 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
436 36.6920 -13.2874 9.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
437 36.4160 -14.6244 9.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
438 35.7448 -15.7217 8.4326 Br 0 0 0 0 0 0 0 0 0 0 0 0
439 36.6390 -15.1702 11.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
440 1 2 1 0 0 0 0
441 2 3 1 0 0 0 0
442 3 4 1 0 0 0 0
443 4 5 1 6 0 0 0
444 4 6 1 0 0 0 0
445 6 7 1 1 0 0 0
446 6 9 1 0 0 0 0
447 7 8 1 0 0 0 0
448 9 10 1 0 0 0 0
449 9 15 2 0 0 0 0
450 10 11 2 0 0 0 0
451 11 12 1 0 0 0 0
452 12 13 2 0 0 0 0
453 13 14 1 0 0 0 0
454 13 15 1 0 0 0 0
455 M END
456 > <Name>
457 COCC(C)C(CCl)c1cccc(Br)c1
458
459 > <TransFSScore>
460 0.004649
461
462 $$$$
463 COCC(C)C(CCl)c1cccc(Br)c1
464 OpenBabel03162018053D
465 libRbt.so/2013.1/901 2013/11/27
466 15 15 0 0 0 0 0 0 0 0999 V2000
467 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
468 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
469 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
470 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
471 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
472 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
473 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
474 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
475 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
476 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
477 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
478 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
479 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
480 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0
481 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
482 1 2 1 0 0 0 0
483 2 3 1 0 0 0 0
484 3 4 1 0 0 0 0
485 4 5 1 1 0 0 0
486 4 6 1 0 0 0 0
487 6 7 1 6 0 0 0
488 6 9 1 0 0 0 0
489 7 8 1 0 0 0 0
490 9 10 1 0 0 0 0
491 9 15 2 0 0 0 0
492 10 11 2 0 0 0 0
493 11 12 1 0 0 0 0
494 12 13 2 0 0 0 0
495 13 14 1 0 0 0 0
496 13 15 1 0 0 0 0
497 M END
498 > <Name>
499 COCC(C)C(CCl)c1cccc(Br)c1
500
501 > <TransFSScore>
502 0.000052
503
504 $$$$
505 COCC(C)C(CCl)c1cccc(Br)c1
506 OpenBabel03162018053D
507 libRbt.so/2013.1/901 2013/11/27
508 15 15 0 0 0 0 0 0 0 0999 V2000
509 47.6411 60.8699 -16.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
510 46.5645 60.3889 -17.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
511 46.3595 61.2411 -18.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
512 45.2056 60.6963 -19.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
513 44.8910 61.6601 -20.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
514 45.4289 59.2170 -19.7121 C 0 0 1 0 0 0 0 0 0 0 0 0
515 46.7681 59.0134 -20.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
516 47.0755 57.3513 -21.0508 Cl 0 0 0 0 0 0 0 0 0 0 0 0
517 45.1160 58.1486 -18.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
518 43.8041 57.7025 -18.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
519 43.5355 56.7122 -17.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
520 44.5681 56.1540 -16.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
521 45.8645 56.6128 -16.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
522 47.2801 55.8720 -15.8786 Br 0 0 0 0 0 0 0 0 0 0 0 0
523 46.1356 57.6088 -17.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
524 1 2 1 0 0 0 0
525 2 3 1 0 0 0 0
526 3 4 1 0 0 0 0
527 4 5 1 6 0 0 0
528 4 6 1 0 0 0 0
529 6 7 1 1 0 0 0
530 6 9 1 0 0 0 0
531 7 8 1 0 0 0 0
532 9 10 1 0 0 0 0
533 9 15 2 0 0 0 0
534 10 11 2 0 0 0 0
535 11 12 1 0 0 0 0
536 12 13 2 0 0 0 0
537 13 14 1 0 0 0 0
538 13 15 1 0 0 0 0
539 M END
540 > <Name>
541 COCC(C)C(CCl)c1cccc(Br)c1
542
543 > <TransFSScore>
544 0.003835
545
546 $$$$
547 COCC(C)C(CCl)c1cccc(Br)c1
548 OpenBabel03162018053D
549 libRbt.so/2013.1/901 2013/11/27
550 15 15 0 0 0 0 0 0 0 0999 V2000
551 9.1358 -8.5393 9.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
552 8.7861 -9.7485 8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
553 9.9621 -10.4709 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
554 9.5655 -11.7859 7.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
555 10.8165 -12.5805 7.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
556 8.5390 -12.6450 8.2988 C 0 0 1 0 0 0 0 0 0 0 0 0
557 7.9974 -13.8769 7.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
558 7.1013 -13.5001 6.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0
559 8.9770 -12.9304 9.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
560 9.9023 -13.9434 10.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
561 10.3148 -14.1736 11.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
562 9.7964 -13.4136 12.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
563 8.8439 -12.4429 12.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
564 8.1194 -11.4075 13.5528 Br 0 0 0 0 0 0 0 0 0 0 0 0
565 8.4227 -12.2159 10.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
566 1 2 1 0 0 0 0
567 2 3 1 0 0 0 0
568 3 4 1 0 0 0 0
569 4 5 1 1 0 0 0
570 4 6 1 0 0 0 0
571 6 7 1 6 0 0 0
572 6 9 1 0 0 0 0
573 7 8 1 0 0 0 0
574 9 10 1 0 0 0 0
575 9 15 2 0 0 0 0
576 10 11 2 0 0 0 0
577 11 12 1 0 0 0 0
578 12 13 2 0 0 0 0
579 13 14 1 0 0 0 0
580 13 15 1 0 0 0 0
581 M END
582 > <Name>
583 COCC(C)C(CCl)c1cccc(Br)c1
584
585 > <TransFSScore>
586 0.005186
587
588 $$$$
589 COCC(C)C(CCl)c1cccc(Br)c1
590 OpenBabel03162018053D
591 libRbt.so/2013.1/901 2013/11/27
592 15 15 0 0 0 0 0 0 0 0999 V2000
593 -225.1271 105.3291 274.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
594 -225.1459 106.7364 274.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
595 -224.3090 107.0863 273.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
596 -224.3611 108.6066 273.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
597 -223.4062 109.0137 272.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
598 -225.8188 109.1603 273.2126 C 0 0 1 0 0 0 0 0 0 0 0 0
599 -226.5873 108.4648 272.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
600 -228.2386 109.0745 271.7561 Cl 0 0 0 0 0 0 0 0 0 0 0 0
601 -226.6193 109.3266 274.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
602 -226.4512 110.4407 275.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
603 -227.2035 110.5960 276.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
604 -228.1306 109.6297 276.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
605 -228.2789 108.4965 276.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
606 -229.5279 107.1661 276.6151 Br 0 0 0 0 0 0 0 0 0 0 0 0
607 -227.5223 108.3337 274.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
608 1 2 1 0 0 0 0
609 2 3 1 0 0 0 0
610 3 4 1 0 0 0 0
611 4 5 1 6 0 0 0
612 4 6 1 0 0 0 0
613 6 7 1 6 0 0 0
614 6 9 1 0 0 0 0
615 7 8 1 0 0 0 0
616 9 10 1 0 0 0 0
617 9 15 2 0 0 0 0
618 10 11 2 0 0 0 0
619 11 12 1 0 0 0 0
620 12 13 2 0 0 0 0
621 13 14 1 0 0 0 0
622 13 15 1 0 0 0 0
623 M END
624 > <Name>
625 COCC(C)C(CCl)c1cccc(Br)c1
626
627 > <TransFSScore>
628 0.002294
629
630 $$$$
631 COCC(C)C(CCl)c1cccc(Br)c1
632 OpenBabel03162018053D
633 libRbt.so/2013.1/901 2013/11/27
634 15 15 0 0 0 0 0 0 0 0999 V2000
635 23.7738 -11.7155 34.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
636 24.4713 -11.2883 32.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
637 23.9518 -10.0391 32.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
638 24.7293 -9.5834 31.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
639 24.1843 -8.2423 30.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
640 26.2885 -9.5699 31.4518 C 0 0 1 0 0 0 0 0 0 0 0 0
641 27.0790 -9.2753 30.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
642 26.8627 -10.4686 28.8352 Cl 0 0 0 0 0 0 0 0 0 0 0 0
643 26.7568 -8.7808 32.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
644 27.1487 -9.4208 33.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
645 27.5999 -8.6972 34.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
646 27.6504 -7.3089 34.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
647 27.2208 -6.6508 33.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
648 27.2720 -4.7612 33.7366 Br 0 0 0 0 0 0 0 0 0 0 0 0
649 26.7609 -7.3707 32.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
650 1 2 1 0 0 0 0
651 2 3 1 0 0 0 0
652 3 4 1 0 0 0 0
653 4 5 1 1 0 0 0
654 4 6 1 0 0 0 0
655 6 7 1 6 0 0 0
656 6 9 1 0 0 0 0
657 7 8 1 0 0 0 0
658 9 10 1 0 0 0 0
659 9 15 2 0 0 0 0
660 10 11 2 0 0 0 0
661 11 12 1 0 0 0 0
662 12 13 2 0 0 0 0
663 13 14 1 0 0 0 0
664 13 15 1 0 0 0 0
665 M END
666 > <Name>
667 COCC(C)C(CCl)c1cccc(Br)c1
668
669 > <TransFSScore>
670 0.008624
671
672 $$$$
673 COCC(C)C(CCl)c1cccc(Br)c1
674 OpenBabel03162018053D
675 libRbt.so/2013.1/901 2013/11/27
676 15 15 0 0 0 0 0 0 0 0999 V2000
677 48.6441 -38.5522 13.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
678 49.2712 -37.2974 13.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
679 50.5052 -37.2100 14.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
680 51.1767 -35.8552 13.8674 C 0 0 1 0 0 0 0 0 0 0 0 0
681 52.5012 -35.7375 14.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
682 51.3331 -35.5416 12.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
683 51.8429 -34.1002 12.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
684 50.7755 -32.7855 12.6128 Cl 0 0 0 0 0 0 0 0 0 0 0 0
685 52.0346 -36.6556 11.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
686 51.3179 -37.5712 10.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
687 51.9662 -38.5579 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
688 53.3503 -38.6754 10.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
689 54.0767 -37.8182 10.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
690 55.9605 -37.9720 10.9231 Br 0 0 0 0 0 0 0 0 0 0 0 0
691 53.4313 -36.8362 11.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
692 1 2 1 0 0 0 0
693 2 3 1 0 0 0 0
694 3 4 1 0 0 0 0
695 4 5 1 1 0 0 0
696 4 6 1 0 0 0 0
697 6 7 1 1 0 0 0
698 6 9 1 0 0 0 0
699 7 8 1 0 0 0 0
700 9 10 1 0 0 0 0
701 9 15 2 0 0 0 0
702 10 11 2 0 0 0 0
703 11 12 1 0 0 0 0
704 12 13 2 0 0 0 0
705 13 14 1 0 0 0 0
706 13 15 1 0 0 0 0
707 M END
708 > <Name>
709 COCC(C)C(CCl)c1cccc(Br)c1
710
711 > <TransFSScore>
712 0.004317
713
714 $$$$
715 COCC(C)C(CCl)c1cccc(Br)c1
716 OpenBabel03162018053D
717 libRbt.so/2013.1/901 2013/11/27
718 15 15 0 0 0 0 0 0 0 0999 V2000
719 1.5472 24.8656 19.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
720 1.3765 23.4772 19.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
721 1.9877 22.6953 20.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
722 1.7868 21.1988 19.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
723 2.5751 20.3405 20.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
724 0.2754 20.7781 19.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
725 -0.5541 21.1314 21.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
726 -2.2658 20.6263 20.9784 Cl 0 0 0 0 0 0 0 0 0 0 0 0
727 -0.3905 21.1474 18.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
728 -1.1514 22.3216 18.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
729 -1.7254 22.6615 17.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
730 -1.5765 21.8253 15.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
731 -0.8745 20.6360 16.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
732 -0.6725 19.4808 14.5819 Br 0 0 0 0 0 0 0 0 0 0 0 0
733 -0.3069 20.2888 17.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
734 1 2 1 0 0 0 0
735 2 3 1 0 0 0 0
736 3 4 1 0 0 0 0
737 4 5 1 1 0 0 0
738 4 6 1 0 0 0 0
739 6 7 1 1 0 0 0
740 6 9 1 0 0 0 0
741 7 8 1 0 0 0 0
742 9 10 1 0 0 0 0
743 9 15 2 0 0 0 0
744 10 11 2 0 0 0 0
745 11 12 1 0 0 0 0
746 12 13 2 0 0 0 0
747 13 14 1 0 0 0 0
748 13 15 1 0 0 0 0
749 M END
750 > <Name>
751 COCC(C)C(CCl)c1cccc(Br)c1
752
753 > <TransFSScore>
754 0.018515
755
756 $$$$
757 COCC(C)C(CCl)c1cccc(Br)c1
758 OpenBabel03162018053D
759 libRbt.so/2013.1/901 2013/11/27
760 15 15 0 0 0 0 0 0 0 0999 V2000
761 16.5629 55.7914 18.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
762 15.5779 55.0235 19.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
763 15.1995 55.6669 20.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
764 14.1258 54.8306 20.9470 C 0 0 1 0 0 0 0 0 0 0 0 0
765 13.7883 55.4444 22.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
766 12.8499 54.5615 20.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
767 12.2729 55.8462 19.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
768 11.5443 57.0236 20.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0
769 12.9745 53.3432 19.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
770 13.4213 53.4639 17.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
771 13.5590 52.3492 16.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
772 13.2310 51.0811 17.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
773 12.7390 50.9409 18.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
774 12.2768 49.2236 19.3679 Br 0 0 0 0 0 0 0 0 0 0 0 0
775 12.5919 52.0542 19.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
776 1 2 1 0 0 0 0
777 2 3 1 0 0 0 0
778 3 4 1 0 0 0 0
779 4 5 1 1 0 0 0
780 4 6 1 0 0 0 0
781 6 7 1 6 0 0 0
782 6 9 1 0 0 0 0
783 7 8 1 0 0 0 0
784 9 10 1 0 0 0 0
785 9 15 2 0 0 0 0
786 10 11 2 0 0 0 0
787 11 12 1 0 0 0 0
788 12 13 2 0 0 0 0
789 13 14 1 0 0 0 0
790 13 15 1 0 0 0 0
791 M END
792 > <Name>
793 COCC(C)C(CCl)c1cccc(Br)c1
794
795 > <TransFSScore>
796 0.001864
797
798 $$$$
799 COCC(C)C(CCl)c1cccc(Br)c1
800 OpenBabel03162018053D
801 libRbt.so/2013.1/901 2013/11/27
802 15 15 0 0 0 0 0 0 0 0999 V2000
803 -7.0211 20.1695 14.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
804 -6.8218 18.7746 14.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
805 -7.1154 18.0511 15.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
806 -6.8923 16.5468 15.7116 C 0 0 1 0 0 0 0 0 0 0 0 0
807 -5.4035 16.2531 15.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
808 -7.5184 15.6390 16.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
809 -7.4718 14.1213 16.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
810 -8.1519 13.0398 17.7421 Cl 0 0 0 0 0 0 0 0 0 0 0 0
811 -7.0738 16.0052 18.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
812 -7.9020 16.7281 19.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
813 -7.5007 17.0285 20.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
814 -6.2484 16.6363 20.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
815 -5.3920 15.9674 20.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
816 -3.6795 15.4366 20.6448 Br 0 0 0 0 0 0 0 0 0 0 0 0
817 -5.7865 15.6730 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
818 1 2 1 0 0 0 0
819 2 3 1 0 0 0 0
820 3 4 1 0 0 0 0
821 4 5 1 1 0 0 0
822 4 6 1 0 0 0 0
823 6 7 1 6 0 0 0
824 6 9 1 0 0 0 0
825 7 8 1 0 0 0 0
826 9 10 1 0 0 0 0
827 9 15 2 0 0 0 0
828 10 11 2 0 0 0 0
829 11 12 1 0 0 0 0
830 12 13 2 0 0 0 0
831 13 14 1 0 0 0 0
832 13 15 1 0 0 0 0
833 M END
834 > <Name>
835 COCC(C)C(CCl)c1cccc(Br)c1
836
837 > <TransFSScore>
838 0.002679
839
840 $$$$
841 COCC(C)C(CCl)c1cccc(Br)c1
842 OpenBabel03162018053D
843 libRbt.so/2013.1/901 2013/11/27
844 15 15 0 0 0 0 0 0 0 0999 V2000
845 11.7547 95.6336 78.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
846 11.4971 95.2849 80.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
847 12.1954 94.0867 80.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
848 11.8950 93.7175 81.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
849 10.4171 93.3306 82.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
850 12.8772 92.6401 82.4444 C 0 0 1 0 0 0 0 0 0 0 0 0
851 14.3708 93.0709 82.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
852 15.5310 91.8944 83.0654 Cl 0 0 0 0 0 0 0 0 0 0 0 0
853 12.4194 92.0353 83.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
854 12.3798 92.7912 84.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
855 11.9347 92.2411 86.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
856 11.5381 90.9105 86.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
857 11.6163 90.1291 85.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
858 11.0914 88.3131 85.1646 Br 0 0 0 0 0 0 0 0 0 0 0 0
859 12.0690 90.6733 83.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
860 1 2 1 0 0 0 0
861 2 3 1 0 0 0 0
862 3 4 1 0 0 0 0
863 4 5 1 6 0 0 0
864 4 6 1 0 0 0 0
865 6 7 1 1 0 0 0
866 6 9 1 0 0 0 0
867 7 8 1 0 0 0 0
868 9 10 1 0 0 0 0
869 9 15 2 0 0 0 0
870 10 11 2 0 0 0 0
871 11 12 1 0 0 0 0
872 12 13 2 0 0 0 0
873 13 14 1 0 0 0 0
874 13 15 1 0 0 0 0
875 M END
876 > <Name>
877 COCC(C)C(CCl)c1cccc(Br)c1
878
879 > <TransFSScore>
880 0.003273
881
882 $$$$
883 COCC(C)C(CO)c1ccc(Br)cc1
884 OpenBabel03162018053D
885 libRbt.so/2013.1/901 2013/11/27
886 16 16 0 0 0 0 0 0 0 0999 V2000
887 5.9588 -0.9606 18.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
888 6.6370 -0.5607 19.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
889 6.1805 -1.2861 20.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
890 6.9373 -0.7996 22.2412 C 0 0 1 0 0 0 0 0 0 0 0 0
891 6.2951 0.5152 22.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
892 6.9648 -1.8881 23.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
893 7.5989 -3.2122 22.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
894 8.9847 -3.0575 22.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
895 7.6743 -1.4234 24.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
896 7.0532 -1.6305 25.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
897 7.6749 -1.2334 27.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
898 8.9258 -0.6267 27.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
899 9.7636 -0.0786 28.6243 Br 0 0 0 0 0 0 0 0 0 0 0 0
900 9.5641 -0.4216 25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
901 8.9414 -0.8208 24.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
902 9.2902 -3.8968 22.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
903 1 2 1 0 0 0 0
904 2 3 1 0 0 0 0
905 3 4 1 0 0 0 0
906 4 5 1 1 0 0 0
907 4 6 1 0 0 0 0
908 6 7 1 6 0 0 0
909 6 9 1 0 0 0 0
910 7 8 1 0 0 0 0
911 8 16 1 0 0 0 0
912 9 10 1 0 0 0 0
913 9 15 2 0 0 0 0
914 10 11 2 0 0 0 0
915 11 12 1 0 0 0 0
916 12 13 1 0 0 0 0
917 12 14 2 0 0 0 0
918 14 15 1 0 0 0 0
919 M END
920 > <Name>
921 COCC(C)C(CO)c1ccc(Br)cc1
922
923 > <TransFSScore>
924 0.023923
925
926 $$$$
927 COCC(C)C(CO)c1ccc(Br)cc1
928 OpenBabel03162018053D
929 libRbt.so/2013.1/901 2013/11/27
930 16 16 0 0 0 0 0 0 0 0999 V2000
931 4.3078 -0.3609 26.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
932 4.7813 -1.5166 25.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
933 5.4861 -1.1765 24.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
934 6.0218 -2.4628 24.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
935 4.8313 -3.2393 23.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
936 7.1163 -2.1505 22.9686 C 0 0 1 0 0 0 0 0 0 0 0 0
937 7.7779 -3.4379 22.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
938 8.5985 -4.0717 23.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
939 6.5953 -1.3065 21.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
940 6.8309 0.0798 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
941 6.3838 0.8802 20.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
942 5.6981 0.3010 19.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
943 5.0827 1.3845 18.2603 Br 0 0 0 0 0 0 0 0 0 0 0 0
944 5.4632 -1.0727 19.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
945 5.9125 -1.8736 20.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
946 9.3160 -3.4506 23.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
947 1 2 1 0 0 0 0
948 2 3 1 0 0 0 0
949 3 4 1 0 0 0 0
950 4 5 1 6 0 0 0
951 4 6 1 0 0 0 0
952 6 7 1 6 0 0 0
953 6 9 1 0 0 0 0
954 7 8 1 0 0 0 0
955 8 16 1 0 0 0 0
956 9 10 1 0 0 0 0
957 9 15 2 0 0 0 0
958 10 11 2 0 0 0 0
959 11 12 1 0 0 0 0
960 12 13 1 0 0 0 0
961 12 14 2 0 0 0 0
962 14 15 1 0 0 0 0
963 M END
964 > <Name>
965 COCC(C)C(CO)c1ccc(Br)cc1
966
967 > <TransFSScore>
968 0.044594
969
970 $$$$
971 COCC(C)C(CO)c1ccc(Br)cc1
972 OpenBabel03162018053D
973 libRbt.so/2013.1/901 2013/11/27
974 16 16 0 0 0 0 0 0 0 0999 V2000
975 9.5640 0.0235 27.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
976 9.3480 0.2422 26.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
977 8.4424 -0.7148 26.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
978 8.1899 -0.3857 24.5260 C 0 0 1 0 0 0 0 0 0 0 0 0
979 9.4745 -0.6888 23.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
980 6.9516 -1.1540 23.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
981 5.6662 -0.8605 24.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
982 4.5815 -1.6941 24.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
983 6.6935 -0.8769 22.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
984 6.3353 -1.9427 21.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
985 6.0786 -1.7274 20.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
986 6.1756 -0.4426 19.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
987 5.8393 -0.1513 17.9160 Br 0 0 0 0 0 0 0 0 0 0 0 0
988 6.5185 0.6300 20.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
989 6.7741 0.4136 21.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
990 4.8618 -2.6172 24.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
991 1 2 1 0 0 0 0
992 2 3 1 0 0 0 0
993 3 4 1 0 0 0 0
994 4 5 1 6 0 0 0
995 4 6 1 0 0 0 0
996 6 7 1 1 0 0 0
997 6 9 1 0 0 0 0
998 7 8 1 0 0 0 0
999 8 16 1 0 0 0 0
1000 9 10 1 0 0 0 0
1001 9 15 2 0 0 0 0
1002 10 11 2 0 0 0 0
1003 11 12 1 0 0 0 0
1004 12 13 1 0 0 0 0
1005 12 14 2 0 0 0 0
1006 14 15 1 0 0 0 0
1007 M END
1008 > <Name>
1009 COCC(C)C(CO)c1ccc(Br)cc1
1010
1011 > <TransFSScore>
1012 0.045968
1013
1014 $$$$
1015 COCC(C)C(CO)c1ccc(Br)cc1
1016 OpenBabel03162018053D
1017 libRbt.so/2013.1/901 2013/11/27
1018 16 16 0 0 0 0 0 0 0 0999 V2000
1019 5.9313 -3.7872 23.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 6.2631 -2.4184 23.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
1021 7.4012 -2.0290 24.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 7.6678 -0.5202 24.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
1023 6.5010 0.2692 24.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
1024 9.0511 -0.0919 24.7428 C 0 0 1 0 0 0 0 0 0 0 0 0
1025 9.2372 -0.5719 26.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
1026 10.4945 -0.1642 26.7392 O 0 0 0 0 0 0 0 0 0 0 0 0
1027 10.2382 -0.5609 23.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
1028 11.2599 0.3526 23.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
1029 12.3648 -0.0412 22.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
1030 12.4593 -1.3541 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 13.9484 -1.8857 21.3373 Br 0 0 0 0 0 0 0 0 0 0 0 0
1032 11.4632 -2.2787 22.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 10.3579 -1.8838 23.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
1034 10.6132 0.7757 26.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1035 1 2 1 0 0 0 0
1036 2 3 1 0 0 0 0
1037 3 4 1 0 0 0 0
1038 4 5 1 1 0 0 0
1039 4 6 1 0 0 0 0
1040 6 7 1 1 0 0 0
1041 6 9 1 0 0 0 0
1042 7 8 1 0 0 0 0
1043 8 16 1 0 0 0 0
1044 9 10 1 0 0 0 0
1045 9 15 2 0 0 0 0
1046 10 11 2 0 0 0 0
1047 11 12 1 0 0 0 0
1048 12 13 1 0 0 0 0
1049 12 14 2 0 0 0 0
1050 14 15 1 0 0 0 0
1051 M END
1052 > <Name>
1053 COCC(C)C(CO)c1ccc(Br)cc1
1054
1055 > <TransFSScore>
1056 0.056218
1057
1058 $$$$
1059 COCC(C)C(CO)c1ccc(Br)cc1
1060 OpenBabel03162018053D
1061 libRbt.so/2013.1/901 2013/11/27
1062 16 16 0 0 0 0 0 0 0 0999 V2000
1063 5.2097 -1.7099 26.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
1064 4.4358 -1.4015 25.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
1065 5.2603 -1.1007 24.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
1066 5.8699 -2.4064 24.0112 C 0 0 1 0 0 0 0 0 0 0 0 0
1067 4.7383 -3.2534 23.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
1068 7.0158 -2.1230 22.9874 C 0 0 1 0 0 0 0 0 0 0 0 0
1069 7.6767 -3.4269 22.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
1070 8.2770 -4.1671 23.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
1071 6.5622 -1.2795 21.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
1072 6.8687 0.0926 21.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
1073 6.4843 0.8914 20.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
1074 5.7912 0.3246 19.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
1075 5.2606 1.4065 18.1643 Br 0 0 0 0 0 0 0 0 0 0 0 0
1076 5.4866 -1.0356 19.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
1077 5.8730 -1.8349 20.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
1078 8.6621 -4.9716 23.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1079 1 2 1 0 0 0 0
1080 2 3 1 0 0 0 0
1081 3 4 1 0 0 0 0
1082 4 5 1 6 0 0 0
1083 4 6 1 0 0 0 0
1084 6 7 1 6 0 0 0
1085 6 9 1 0 0 0 0
1086 7 8 1 0 0 0 0
1087 8 16 1 0 0 0 0
1088 9 10 1 0 0 0 0
1089 9 15 2 0 0 0 0
1090 10 11 2 0 0 0 0
1091 11 12 1 0 0 0 0
1092 12 13 1 0 0 0 0
1093 12 14 2 0 0 0 0
1094 14 15 1 0 0 0 0
1095 M END
1096 > <Name>
1097 COCC(C)C(CO)c1ccc(Br)cc1
1098
1099 > <TransFSScore>
1100 0.032488
1101
1102 $$$$
1103 COCC(C)C(CO)c1ccc(Br)cc1
1104 OpenBabel03162018053D
1105 libRbt.so/2013.1/901 2013/11/27
1106 16 16 0 0 0 0 0 0 0 0999 V2000
1107 5.5524 1.3036 27.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1108 6.5119 0.9165 26.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
1109 6.5412 -0.5008 26.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1110 7.6709 -0.8706 25.0260 C 0 0 1 0 0 0 0 0 0 0 0 0
1111 7.2912 -0.3471 23.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
1112 9.0585 -0.3324 25.5021 C 0 0 1 0 0 0 0 0 0 0 0 0
1113 9.4291 -0.8479 26.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
1114 10.4788 -0.0805 27.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
1115 10.1965 -0.6504 24.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
1116 11.2275 0.2886 24.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
1117 12.2890 0.0287 23.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1118 12.3306 -1.1747 22.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
1119 13.7607 -1.5232 21.5944 Br 0 0 0 0 0 0 0 0 0 0 0 0
1120 11.3247 -2.1241 22.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
1121 10.2629 -1.8635 23.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
1122 10.1459 0.8289 27.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1123 1 2 1 0 0 0 0
1124 2 3 1 0 0 0 0
1125 3 4 1 0 0 0 0
1126 4 5 1 6 0 0 0
1127 4 6 1 0 0 0 0
1128 6 7 1 1 0 0 0
1129 6 9 1 0 0 0 0
1130 7 8 1 0 0 0 0
1131 8 16 1 0 0 0 0
1132 9 10 1 0 0 0 0
1133 9 15 2 0 0 0 0
1134 10 11 2 0 0 0 0
1135 11 12 1 0 0 0 0
1136 12 13 1 0 0 0 0
1137 12 14 2 0 0 0 0
1138 14 15 1 0 0 0 0
1139 M END
1140 > <Name>
1141 COCC(C)C(CO)c1ccc(Br)cc1
1142
1143 > <TransFSScore>
1144 0.149466
1145
1146 $$$$
1147 COCC(C)C(CO)c1ccc(Br)cc1
1148 OpenBabel03162018053D
1149 libRbt.so/2013.1/901 2013/11/27
1150 16 16 0 0 0 0 0 0 0 0999 V2000
1151 13.4867 0.4265 23.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
1152 12.4205 -0.4928 22.9498 O 0 0 0 0 0 0 0 0 0 0 0 0
1153 11.3035 -0.2080 23.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
1154 10.1903 -1.2503 23.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
1155 10.6659 -2.6119 24.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1156 8.8295 -0.8079 24.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
1157 7.7132 -1.8544 23.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
1158 7.8557 -2.5100 22.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
1159 8.9289 -0.4926 25.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
1160 8.5922 0.7953 26.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1161 8.6568 1.1165 27.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1162 9.0570 0.1514 28.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
1163 9.1556 0.5878 30.2379 Br 0 0 0 0 0 0 0 0 0 0 0 0
1164 9.3848 -1.1345 27.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
1165 9.3185 -1.4556 26.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
1166 7.9543 -1.8160 22.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1167 1 2 1 0 0 0 0
1168 2 3 1 0 0 0 0
1169 3 4 1 0 0 0 0
1170 4 5 1 1 0 0 0
1171 4 6 1 0 0 0 0
1172 6 7 1 1 0 0 0
1173 6 9 1 0 0 0 0
1174 7 8 1 0 0 0 0
1175 8 16 1 0 0 0 0
1176 9 10 1 0 0 0 0
1177 9 15 2 0 0 0 0
1178 10 11 2 0 0 0 0
1179 11 12 1 0 0 0 0
1180 12 13 1 0 0 0 0
1181 12 14 2 0 0 0 0
1182 14 15 1 0 0 0 0
1183 M END
1184 > <Name>
1185 COCC(C)C(CO)c1ccc(Br)cc1
1186
1187 > <TransFSScore>
1188 0.070286
1189
1190 $$$$
1191 COCC(C)C(CO)c1ccc(Br)cc1
1192 OpenBabel03162018053D
1193 libRbt.so/2013.1/901 2013/11/27
1194 16 16 0 0 0 0 0 0 0 0999 V2000
1195 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
1196 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
1197 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
1198 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
1199 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
1200 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
1201 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
1202 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
1203 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
1204 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
1205 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
1206 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
1207 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0
1208 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1209 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
1210 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
1211 1 2 1 0 0 0 0
1212 2 3 1 0 0 0 0
1213 3 4 1 0 0 0 0
1214 4 5 1 6 0 0 0
1215 4 6 1 0 0 0 0
1216 6 7 1 1 0 0 0
1217 6 9 1 0 0 0 0
1218 7 8 1 0 0 0 0
1219 8 16 1 0 0 0 0
1220 9 10 1 0 0 0 0
1221 9 15 2 0 0 0 0
1222 10 11 2 0 0 0 0
1223 11 12 1 0 0 0 0
1224 12 13 1 0 0 0 0
1225 12 14 2 0 0 0 0
1226 14 15 1 0 0 0 0
1227 M END
1228 > <Name>
1229 COCC(C)C(CO)c1ccc(Br)cc1
1230
1231 > <TransFSScore>
1232 0.173348
1233
1234 $$$$
1235 COCC(C)C(CO)c1ccc(Br)cc1
1236 OpenBabel03162018053D
1237 libRbt.so/2013.1/901 2013/11/27
1238 16 16 0 0 0 0 0 0 0 0999 V2000
1239 8.3205 6.6157 27.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
1240 8.0782 6.5670 26.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
1241 7.0827 7.5114 26.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1242 6.7603 7.3182 24.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
1243 5.8333 6.0973 24.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
1244 6.1458 8.6075 23.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
1245 7.1552 9.7807 23.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
1246 6.5346 11.0063 23.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
1247 5.5886 8.3811 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1248 4.2183 8.5889 22.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1249 3.6760 8.4063 21.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1250 4.5002 8.0159 19.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
1251 3.7658 7.7575 18.2478 Br 0 0 0 0 0 0 0 0 0 0 0 0
1252 5.8633 7.8149 20.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
1253 6.4056 7.9993 21.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
1254 5.8887 11.2317 24.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1255 1 2 1 0 0 0 0
1256 2 3 1 0 0 0 0
1257 3 4 1 0 0 0 0
1258 4 5 1 1 0 0 0
1259 4 6 1 0 0 0 0
1260 6 7 1 6 0 0 0
1261 6 9 1 0 0 0 0
1262 7 8 1 0 0 0 0
1263 8 16 1 0 0 0 0
1264 9 10 1 0 0 0 0
1265 9 15 2 0 0 0 0
1266 10 11 2 0 0 0 0
1267 11 12 1 0 0 0 0
1268 12 13 1 0 0 0 0
1269 12 14 2 0 0 0 0
1270 14 15 1 0 0 0 0
1271 M END
1272 > <Name>
1273 COCC(C)C(CO)c1ccc(Br)cc1
1274
1275 > <TransFSScore>
1276 0.044610
1277
1278 $$$$
1279 COCC(C)C(CO)c1ccc(Br)cc1
1280 OpenBabel03162018053D
1281 libRbt.so/2013.1/901 2013/11/27
1282 16 16 0 0 0 0 0 0 0 0999 V2000
1283 13.8147 11.7215 31.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 13.5300 10.4877 30.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
1285 14.7010 9.6810 30.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 14.3251 8.3405 29.5961 C 0 0 1 0 0 0 0 0 0 0 0 0
1287 15.6070 7.5060 29.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 13.2285 7.5743 30.4034 C 0 0 1 0 0 0 0 0 0 0 0 0
1289 12.7103 6.3291 29.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 12.1949 6.6684 28.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
1291 13.6879 7.1627 31.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 13.3162 7.9520 32.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
1293 13.7041 7.6016 34.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 14.4663 6.4562 34.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1295 15.0014 5.9866 36.1597 Br 0 0 0 0 0 0 0 0 0 0 0 0
1296 14.8366 5.6535 33.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 14.4466 6.0045 32.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
1298 12.9454 6.9784 27.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
1299 1 2 1 0 0 0 0
1300 2 3 1 0 0 0 0
1301 3 4 1 0 0 0 0
1302 4 5 1 1 0 0 0
1303 4 6 1 0 0 0 0
1304 6 7 1 6 0 0 0
1305 6 9 1 0 0 0 0
1306 7 8 1 0 0 0 0
1307 8 16 1 0 0 0 0
1308 9 10 1 0 0 0 0
1309 9 15 2 0 0 0 0
1310 10 11 2 0 0 0 0
1311 11 12 1 0 0 0 0
1312 12 13 1 0 0 0 0
1313 12 14 2 0 0 0 0
1314 14 15 1 0 0 0 0
1315 M END
1316 > <Name>
1317 COCC(C)C(CO)c1ccc(Br)cc1
1318
1319 > <TransFSScore>
1320 0.015366
1321
1322 $$$$
1323 COCC(C)C(CO)c1ccc(Br)cc1
1324 OpenBabel03162018053D
1325 libRbt.so/2013.1/901 2013/11/27
1326 16 16 0 0 0 0 0 0 0 0999 V2000
1327 0.0627 4.3460 28.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
1328 0.9615 4.9597 27.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
1329 0.3879 6.1167 26.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1330 1.4003 6.7311 25.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
1331 2.5936 7.2870 26.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1332 1.8454 5.7024 24.5147 C 0 0 1 0 0 0 0 0 0 0 0 0
1333 0.6550 5.2143 23.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
1334 0.0219 6.2906 22.9645 O 0 0 0 0 0 0 0 0 0 0 0 0
1335 2.9537 6.2332 23.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1336 4.1680 5.5294 23.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
1337 5.1965 5.9743 22.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
1338 5.0193 7.1269 21.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
1339 6.4144 7.7364 20.8016 Br 0 0 0 0 0 0 0 0 0 0 0 0
1340 3.8196 7.8338 21.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
1341 2.7898 7.3868 22.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1342 -0.3389 6.8927 23.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1343 1 2 1 0 0 0 0
1344 2 3 1 0 0 0 0
1345 3 4 1 0 0 0 0
1346 4 5 1 1 0 0 0
1347 4 6 1 0 0 0 0
1348 6 7 1 6 0 0 0
1349 6 9 1 0 0 0 0
1350 7 8 1 0 0 0 0
1351 8 16 1 0 0 0 0
1352 9 10 1 0 0 0 0
1353 9 15 2 0 0 0 0
1354 10 11 2 0 0 0 0
1355 11 12 1 0 0 0 0
1356 12 13 1 0 0 0 0
1357 12 14 2 0 0 0 0
1358 14 15 1 0 0 0 0
1359 M END
1360 > <Name>
1361 COCC(C)C(CO)c1ccc(Br)cc1
1362
1363 > <TransFSScore>
1364 0.015527
1365
1366 $$$$
1367 COCC(C)C(CO)c1ccc(Br)cc1
1368 OpenBabel03162018053D
1369 libRbt.so/2013.1/901 2013/11/27
1370 16 16 0 0 0 0 0 0 0 0999 V2000
1371 1.6552 2.9566 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
1372 1.4718 3.4399 17.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
1373 1.9554 4.7766 17.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
1374 1.7219 5.2506 15.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
1375 2.6452 4.4449 14.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
1376 0.2194 5.1384 15.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
1377 -0.6724 6.1440 16.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1378 -0.7213 5.8521 17.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
1379 -0.0058 5.3026 13.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
1380 -0.6793 4.2908 13.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
1381 -0.9156 4.4109 11.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
1382 -0.4822 5.5460 11.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
1383 -0.7915 5.7049 9.3638 Br 0 0 0 0 0 0 0 0 0 0 0 0
1384 0.1777 6.5658 11.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
1385 0.4128 6.4453 13.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1386 -1.0819 4.9519 17.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1387 1 2 1 0 0 0 0
1388 2 3 1 0 0 0 0
1389 3 4 1 0 0 0 0
1390 4 5 1 6 0 0 0
1391 4 6 1 0 0 0 0
1392 6 7 1 1 0 0 0
1393 6 9 1 0 0 0 0
1394 7 8 1 0 0 0 0
1395 8 16 1 0 0 0 0
1396 9 10 1 0 0 0 0
1397 9 15 2 0 0 0 0
1398 10 11 2 0 0 0 0
1399 11 12 1 0 0 0 0
1400 12 13 1 0 0 0 0
1401 12 14 2 0 0 0 0
1402 14 15 1 0 0 0 0
1403 M END
1404 > <Name>
1405 COCC(C)C(CO)c1ccc(Br)cc1
1406
1407 > <TransFSScore>
1408 0.061307
1409
1410 $$$$
1411 COCC(C)C(CO)c1ccc(Br)cc1
1412 OpenBabel03162018053D
1413 libRbt.so/2013.1/901 2013/11/27
1414 16 16 0 0 0 0 0 0 0 0999 V2000
1415 -5.7438 -0.4907 14.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1416 -4.8210 0.5920 14.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
1417 -5.3003 1.7077 15.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1418 -4.2689 2.8560 14.9533 C 0 0 1 0 0 0 0 0 0 0 0 0
1419 -4.2338 3.4025 13.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
1420 -4.5752 3.9728 16.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
1421 -4.5461 3.4324 17.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
1422 -4.8344 4.4539 18.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
1423 -3.6402 5.1812 15.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
1424 -2.2495 4.9792 15.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
1425 -1.3651 6.0541 15.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
1426 -1.8637 7.3422 15.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
1427 -0.6683 8.7994 15.5125 Br 0 0 0 0 0 0 0 0 0 0 0 0
1428 -3.2384 7.5637 15.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1429 -4.1232 6.4865 15.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
1430 -5.7238 4.7951 18.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
1431 1 2 1 0 0 0 0
1432 2 3 1 0 0 0 0
1433 3 4 1 0 0 0 0
1434 4 5 1 6 0 0 0
1435 4 6 1 0 0 0 0
1436 6 7 1 1 0 0 0
1437 6 9 1 0 0 0 0
1438 7 8 1 0 0 0 0
1439 8 16 1 0 0 0 0
1440 9 10 1 0 0 0 0
1441 9 15 2 0 0 0 0
1442 10 11 2 0 0 0 0
1443 11 12 1 0 0 0 0
1444 12 13 1 0 0 0 0
1445 12 14 2 0 0 0 0
1446 14 15 1 0 0 0 0
1447 M END
1448 > <Name>
1449 COCC(C)C(CO)c1ccc(Br)cc1
1450
1451 > <TransFSScore>
1452 0.014240
1453
1454 $$$$
1455 COCC(C)C(CO)c1ccc(Br)cc1
1456 OpenBabel03162018053D
1457 libRbt.so/2013.1/901 2013/11/27
1458 16 16 0 0 0 0 0 0 0 0999 V2000
1459 0.8345 4.3166 6.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
1460 2.2077 4.6613 6.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
1461 2.7704 4.1250 7.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
1462 4.2544 4.5412 7.6751 C 0 0 1 0 0 0 0 0 0 0 0 0
1463 4.3214 6.0634 7.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
1464 5.0040 3.7456 8.7916 C 0 0 1 0 0 0 0 0 0 0 0 0
1465 6.5168 4.0718 8.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
1466 7.2000 3.3265 9.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
1467 4.4073 3.9556 10.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1468 3.6260 2.9361 10.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
1469 3.0767 3.0849 12.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1470 3.3056 4.2549 12.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
1471 2.5537 4.4624 14.4734 Br 0 0 0 0 0 0 0 0 0 0 0 0
1472 4.0860 5.2736 12.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
1473 4.6367 5.1231 10.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
1474 8.1376 3.5888 9.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1475 1 2 1 0 0 0 0
1476 2 3 1 0 0 0 0
1477 3 4 1 0 0 0 0
1478 4 5 1 1 0 0 0
1479 4 6 1 0 0 0 0
1480 6 7 1 1 0 0 0
1481 6 9 1 0 0 0 0
1482 7 8 1 0 0 0 0
1483 8 16 1 0 0 0 0
1484 9 10 1 0 0 0 0
1485 9 15 2 0 0 0 0
1486 10 11 2 0 0 0 0
1487 11 12 1 0 0 0 0
1488 12 13 1 0 0 0 0
1489 12 14 2 0 0 0 0
1490 14 15 1 0 0 0 0
1491 M END
1492 > <Name>
1493 COCC(C)C(CO)c1ccc(Br)cc1
1494
1495 > <TransFSScore>
1496 0.003986
1497
1498 $$$$
1499 COCC(C)C(CO)c1ccc(Br)cc1
1500 OpenBabel03162018053D
1501 libRbt.so/2013.1/901 2013/11/27
1502 16 16 0 0 0 0 0 0 0 0999 V2000
1503 -5.4341 -0.1606 40.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
1504 -5.5409 -1.4309 40.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
1505 -4.4302 -1.6911 39.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
1506 -4.5857 -3.0908 38.5536 C 0 0 1 0 0 0 0 0 0 0 0 0
1507 -3.3857 -3.3420 37.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
1508 -4.7373 -4.2072 39.6364 C 0 0 1 0 0 0 0 0 0 0 0 0
1509 -4.9833 -5.5994 39.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1510 -6.1916 -5.6332 38.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
1511 -3.5451 -4.2839 40.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1512 -3.6787 -3.7708 41.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1513 -2.6189 -3.8351 42.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
1514 -1.4152 -4.4157 42.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
1515 0.0236 -4.4935 43.6428 Br 0 0 0 0 0 0 0 0 0 0 0 0
1516 -1.2649 -4.9402 41.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1517 -2.3271 -4.8765 40.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
1518 -6.2784 -6.5330 37.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
1519 1 2 1 0 0 0 0
1520 2 3 1 0 0 0 0
1521 3 4 1 0 0 0 0
1522 4 5 1 1 0 0 0
1523 4 6 1 0 0 0 0
1524 6 7 1 6 0 0 0
1525 6 9 1 0 0 0 0
1526 7 8 1 0 0 0 0
1527 8 16 1 0 0 0 0
1528 9 10 1 0 0 0 0
1529 9 15 2 0 0 0 0
1530 10 11 2 0 0 0 0
1531 11 12 1 0 0 0 0
1532 12 13 1 0 0 0 0
1533 12 14 2 0 0 0 0
1534 14 15 1 0 0 0 0
1535 M END
1536 > <Name>
1537 COCC(C)C(CO)c1ccc(Br)cc1
1538
1539 > <TransFSScore>
1540 0.000701
1541
1542 $$$$
1543 COCC(C)C(CO)c1ccc(Br)cc1
1544 OpenBabel03162018053D
1545 libRbt.so/2013.1/901 2013/11/27
1546 16 16 0 0 0 0 0 0 0 0999 V2000
1547 32.9630 21.7122 9.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
1548 32.3102 22.9228 9.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
1549 30.8927 22.8302 9.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
1550 30.2410 24.1763 9.3763 C 0 0 1 0 0 0 0 0 0 0 0 0
1551 28.7149 24.0457 9.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
1552 30.8233 25.3648 10.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
1553 30.2428 26.7277 9.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
1554 30.7901 27.8107 10.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
1555 30.6282 25.1987 11.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
1556 31.7288 24.8404 12.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
1557 31.5935 24.6932 13.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
1558 30.3554 24.9053 14.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1559 30.1681 24.6957 16.3651 Br 0 0 0 0 0 0 0 0 0 0 0 0
1560 29.2538 25.2717 13.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
1561 29.3906 25.4202 12.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1562 31.7517 27.8121 10.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1563 1 2 1 0 0 0 0
1564 2 3 1 0 0 0 0
1565 3 4 1 0 0 0 0
1566 4 5 1 1 0 0 0
1567 4 6 1 0 0 0 0
1568 6 7 1 6 0 0 0
1569 6 9 1 0 0 0 0
1570 7 8 1 0 0 0 0
1571 8 16 1 0 0 0 0
1572 9 10 1 0 0 0 0
1573 9 15 2 0 0 0 0
1574 10 11 2 0 0 0 0
1575 11 12 1 0 0 0 0
1576 12 13 1 0 0 0 0
1577 12 14 2 0 0 0 0
1578 14 15 1 0 0 0 0
1579 M END
1580 > <Name>
1581 COCC(C)C(CO)c1ccc(Br)cc1
1582
1583 > <TransFSScore>
1584 0.002121
1585
1586 $$$$
1587 COCC(C)C(CO)c1ccc(Br)cc1
1588 OpenBabel03162018053D
1589 libRbt.so/2013.1/901 2013/11/27
1590 16 16 0 0 0 0 0 0 0 0999 V2000
1591 -12.4132 10.2917 47.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1592 -11.4380 11.3171 47.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
1593 -11.3336 11.7608 48.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
1594 -10.2614 12.8686 48.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
1595 -10.7721 14.1132 48.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
1596 -9.8869 13.1844 50.3219 C 0 0 1 0 0 0 0 0 0 0 0 0
1597 -9.2942 11.9520 51.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1598 -8.9868 12.2358 52.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
1599 -8.9278 14.3707 50.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
1600 -9.2972 15.4583 51.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1601 -8.4437 16.5516 51.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
1602 -7.2107 16.5666 50.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
1603 -6.0593 18.0504 51.0084 Br 0 0 0 0 0 0 0 0 0 0 0 0
1604 -6.8201 15.4941 49.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
1605 -7.6749 14.3992 49.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
1606 -8.6212 11.4205 52.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
1607 1 2 1 0 0 0 0
1608 2 3 1 0 0 0 0
1609 3 4 1 0 0 0 0
1610 4 5 1 1 0 0 0
1611 4 6 1 0 0 0 0
1612 6 7 1 6 0 0 0
1613 6 9 1 0 0 0 0
1614 7 8 1 0 0 0 0
1615 8 16 1 0 0 0 0
1616 9 10 1 0 0 0 0
1617 9 15 2 0 0 0 0
1618 10 11 2 0 0 0 0
1619 11 12 1 0 0 0 0
1620 12 13 1 0 0 0 0
1621 12 14 2 0 0 0 0
1622 14 15 1 0 0 0 0
1623 M END
1624 > <Name>
1625 COCC(C)C(CO)c1ccc(Br)cc1
1626
1627 > <TransFSScore>
1628 0.000997
1629
1630 $$$$
1631 COCC(C)C(CO)c1ccc(Br)cc1
1632 OpenBabel03162018053D
1633 libRbt.so/2013.1/901 2013/11/27
1634 16 16 0 0 0 0 0 0 0 0999 V2000
1635 4.2374 24.8098 26.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
1636 4.6311 25.1065 25.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
1637 5.9143 24.5585 24.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
1638 6.1357 24.5938 23.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
1639 5.3855 23.4060 22.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
1640 5.7038 25.9620 22.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
1641 6.3599 27.1617 23.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
1642 5.4485 27.8094 24.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
1643 5.9823 26.0595 21.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1644 4.9284 26.3824 20.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
1645 5.1461 26.4941 18.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
1646 6.4214 26.2858 18.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
1647 6.7153 26.4257 16.4915 Br 0 0 0 0 0 0 0 0 0 0 0 0
1648 7.4825 25.9755 19.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1649 7.2638 25.8652 20.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
1650 5.0332 27.1156 24.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1651 1 2 1 0 0 0 0
1652 2 3 1 0 0 0 0
1653 3 4 1 0 0 0 0
1654 4 5 1 6 0 0 0
1655 4 6 1 0 0 0 0
1656 6 7 1 1 0 0 0
1657 6 9 1 0 0 0 0
1658 7 8 1 0 0 0 0
1659 8 16 1 0 0 0 0
1660 9 10 1 0 0 0 0
1661 9 15 2 0 0 0 0
1662 10 11 2 0 0 0 0
1663 11 12 1 0 0 0 0
1664 12 13 1 0 0 0 0
1665 12 14 2 0 0 0 0
1666 14 15 1 0 0 0 0
1667 M END
1668 > <Name>
1669 COCC(C)C(CO)c1ccc(Br)cc1
1670
1671 > <TransFSScore>
1672 0.007197
1673
1674 $$$$
1675 COCC(C)C(CO)c1ccc(Br)cc1
1676 OpenBabel03162018053D
1677 libRbt.so/2013.1/901 2013/11/27
1678 16 16 0 0 0 0 0 0 0 0999 V2000
1679 -55.1225 -5.8398 41.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1680 -55.3078 -4.9975 42.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
1681 -54.0900 -4.8034 42.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
1682 -54.3465 -3.8670 44.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
1683 -53.0226 -3.6759 44.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
1684 -54.9737 -2.5070 43.6521 C 0 0 1 0 0 0 0 0 0 0 0 0
1685 -55.3105 -1.5983 44.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
1686 -55.9963 -0.4139 44.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
1687 -54.0984 -1.7347 42.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
1688 -54.4803 -1.6790 41.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
1689 -53.7158 -0.9733 40.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
1690 -52.5623 -0.3143 40.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
1691 -51.5206 0.6319 39.5262 Br 0 0 0 0 0 0 0 0 0 0 0 0
1692 -52.1714 -0.3475 42.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1693 -52.9383 -1.0533 43.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
1694 -55.3945 0.0832 43.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1695 1 2 1 0 0 0 0
1696 2 3 1 0 0 0 0
1697 3 4 1 0 0 0 0
1698 4 5 1 6 0 0 0
1699 4 6 1 0 0 0 0
1700 6 7 1 1 0 0 0
1701 6 9 1 0 0 0 0
1702 7 8 1 0 0 0 0
1703 8 16 1 0 0 0 0
1704 9 10 1 0 0 0 0
1705 9 15 2 0 0 0 0
1706 10 11 2 0 0 0 0
1707 11 12 1 0 0 0 0
1708 12 13 1 0 0 0 0
1709 12 14 2 0 0 0 0
1710 14 15 1 0 0 0 0
1711 M END
1712 > <Name>
1713 COCC(C)C(CO)c1ccc(Br)cc1
1714
1715 > <TransFSScore>
1716 0.000716
1717
1718 $$$$
1719 COCC(C)C(CO)c1ccc(Br)cc1
1720 OpenBabel03162018053D
1721 libRbt.so/2013.1/901 2013/11/27
1722 16 16 0 0 0 0 0 0 0 0999 V2000
1723 31.1606 -37.4917 31.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
1724 31.3706 -36.6051 30.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
1725 32.3018 -37.1374 29.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
1726 32.4863 -36.1373 28.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
1727 33.1974 -34.8829 29.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1728 33.2510 -36.7781 27.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
1729 32.4949 -37.9937 26.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
1730 33.2014 -38.5802 25.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
1731 33.5625 -35.7790 26.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
1732 34.8955 -35.6045 25.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
1733 35.2173 -34.7134 24.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
1734 34.2079 -33.9892 24.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
1735 34.6430 -32.7746 22.9250 Br 0 0 0 0 0 0 0 0 0 0 0 0
1736 32.8787 -34.1549 24.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
1737 32.5573 -35.0485 25.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
1738 34.0653 -38.8742 26.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1739 1 2 1 0 0 0 0
1740 2 3 1 0 0 0 0
1741 3 4 1 0 0 0 0
1742 4 5 1 1 0 0 0
1743 4 6 1 0 0 0 0
1744 6 7 1 6 0 0 0
1745 6 9 1 0 0 0 0
1746 7 8 1 0 0 0 0
1747 8 16 1 0 0 0 0
1748 9 10 1 0 0 0 0
1749 9 15 2 0 0 0 0
1750 10 11 2 0 0 0 0
1751 11 12 1 0 0 0 0
1752 12 13 1 0 0 0 0
1753 12 14 2 0 0 0 0
1754 14 15 1 0 0 0 0
1755 M END
1756 > <Name>
1757 COCC(C)C(CO)c1ccc(Br)cc1
1758
1759 > <TransFSScore>
1760 0.000659
1761
1762 $$$$
1763 COCC(C)C(CO)c1ccc(Br)cc1
1764 OpenBabel03162018053D
1765 libRbt.so/2013.1/901 2013/11/27
1766 16 16 0 0 0 0 0 0 0 0999 V2000
1767 26.0216 16.1287 18.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
1768 24.9112 15.9123 19.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
1769 23.7028 15.6986 18.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
1770 22.5401 15.4427 19.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
1771 21.2490 15.2292 18.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
1772 22.8415 14.2451 20.6771 C 0 0 1 0 0 0 0 0 0 0 0 0
1773 21.7151 14.0345 21.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
1774 21.5742 15.1601 22.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
1775 23.1044 12.9304 19.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
1776 22.0193 12.2218 19.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
1777 22.2205 11.0270 18.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1778 23.5101 10.5302 18.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
1779 23.7830 8.9076 17.6071 Br 0 0 0 0 0 0 0 0 0 0 0 0
1780 24.6010 11.2221 19.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
1781 24.3988 12.4192 19.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
1782 21.3199 15.9194 22.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1783 1 2 1 0 0 0 0
1784 2 3 1 0 0 0 0
1785 3 4 1 0 0 0 0
1786 4 5 1 6 0 0 0
1787 4 6 1 0 0 0 0
1788 6 7 1 1 0 0 0
1789 6 9 1 0 0 0 0
1790 7 8 1 0 0 0 0
1791 8 16 1 0 0 0 0
1792 9 10 1 0 0 0 0
1793 9 15 2 0 0 0 0
1794 10 11 2 0 0 0 0
1795 11 12 1 0 0 0 0
1796 12 13 1 0 0 0 0
1797 12 14 2 0 0 0 0
1798 14 15 1 0 0 0 0
1799 M END
1800 > <Name>
1801 COCC(C)C(CO)c1ccc(Br)cc1
1802
1803 > <TransFSScore>
1804 0.029007
1805
1806 $$$$
1807 COCC(C)C(CO)c1ccc(Br)cc1
1808 OpenBabel03162018053D
1809 libRbt.so/2013.1/901 2013/11/27
1810 16 16 0 0 0 0 0 0 0 0999 V2000
1811 16.3840 -13.2653 20.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
1812 15.1613 -12.6679 21.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
1813 14.0523 -13.1374 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
1814 12.7552 -12.4621 21.1350 C 0 0 1 0 0 0 0 0 0 0 0 0
1815 11.6350 -12.7420 20.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
1816 12.3731 -12.9282 22.5766 C 0 0 1 0 0 0 0 0 0 0 0 0
1817 13.4054 -12.4619 23.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
1818 13.0892 -12.9482 24.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
1819 10.9703 -12.4838 23.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1820 10.0345 -13.4551 23.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
1821 8.7504 -13.0877 23.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
1822 8.3905 -11.7442 23.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
1823 6.6496 -11.2462 24.3687 Br 0 0 0 0 0 0 0 0 0 0 0 0
1824 9.3060 -10.7643 23.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
1825 10.5920 -11.1330 23.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
1826 12.2317 -12.5604 25.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
1827 1 2 1 0 0 0 0
1828 2 3 1 0 0 0 0
1829 3 4 1 0 0 0 0
1830 4 5 1 6 0 0 0
1831 4 6 1 0 0 0 0
1832 6 7 1 1 0 0 0
1833 6 9 1 0 0 0 0
1834 7 8 1 0 0 0 0
1835 8 16 1 0 0 0 0
1836 9 10 1 0 0 0 0
1837 9 15 2 0 0 0 0
1838 10 11 2 0 0 0 0
1839 11 12 1 0 0 0 0
1840 12 13 1 0 0 0 0
1841 12 14 2 0 0 0 0
1842 14 15 1 0 0 0 0
1843 M END
1844 > <Name>
1845 COCC(C)C(CO)c1ccc(Br)cc1
1846
1847 > <TransFSScore>
1848 0.000721
1849
1850 $$$$
1851 COCC(C)C(CO)c1ccc(Br)cc1
1852 OpenBabel03162018053D
1853 libRbt.so/2013.1/901 2013/11/27
1854 16 16 0 0 0 0 0 0 0 0999 V2000
1855 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
1856 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
1857 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1858 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
1859 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
1860 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
1861 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
1862 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
1863 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
1864 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
1865 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1866 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1867 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0
1868 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
1869 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1870 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1871 1 2 1 0 0 0 0
1872 2 3 1 0 0 0 0
1873 3 4 1 0 0 0 0
1874 4 5 1 1 0 0 0
1875 4 6 1 0 0 0 0
1876 6 7 1 6 0 0 0
1877 6 9 1 0 0 0 0
1878 7 8 1 0 0 0 0
1879 8 16 1 0 0 0 0
1880 9 10 1 0 0 0 0
1881 9 15 2 0 0 0 0
1882 10 11 2 0 0 0 0
1883 11 12 1 0 0 0 0
1884 12 13 1 0 0 0 0
1885 12 14 2 0 0 0 0
1886 14 15 1 0 0 0 0
1887 M END
1888 > <Name>
1889 COCC(C)C(CO)c1ccc(Br)cc1
1890
1891 > <TransFSScore>
1892 0.000113
1893
1894 $$$$
1895 COCC(C)OCCOc1ccc(Br)cc1
1896 OpenBabel03162018053D
1897 libRbt.so/2013.1/901 2013/11/27
1898 16 16 0 0 0 0 0 0 0 0999 V2000
1899 1.9703 -5.8938 22.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
1900 3.1864 -5.2830 23.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
1901 3.1265 -4.8182 24.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1902 4.4436 -4.1184 25.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
1903 5.5838 -5.1360 25.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1904 4.7078 -3.1093 24.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
1905 5.7770 -2.2324 24.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
1906 5.9073 -1.1223 23.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
1907 6.0491 -1.7331 22.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
1908 6.1094 -0.9026 21.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
1909 6.4843 0.4412 21.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1910 6.5174 1.1790 19.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
1911 6.1717 0.5694 18.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
1912 6.2309 1.5652 17.0300 Br 0 0 0 0 0 0 0 0 0 0 0 0
1913 5.7874 -0.7672 18.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
1914 5.7553 -1.4996 19.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
1915 1 2 1 0 0 0 0
1916 2 3 1 0 0 0 0
1917 3 4 1 0 0 0 0
1918 4 5 1 6 0 0 0
1919 4 6 1 0 0 0 0
1920 6 7 1 0 0 0 0
1921 7 8 1 0 0 0 0
1922 8 9 1 0 0 0 0
1923 9 10 1 0 0 0 0
1924 10 11 1 0 0 0 0
1925 10 16 2 0 0 0 0
1926 11 12 2 0 0 0 0
1927 12 13 1 0 0 0 0
1928 13 14 1 0 0 0 0
1929 13 15 2 0 0 0 0
1930 15 16 1 0 0 0 0
1931 M END
1932 > <Name>
1933 COCC(C)OCCOc1ccc(Br)cc1
1934
1935 > <TransFSScore>
1936 0.133495
1937
1938 $$$$
1939 COCC(C)OCCOc1ccc(Br)cc1
1940 OpenBabel03162018053D
1941 libRbt.so/2013.1/901 2013/11/27
1942 16 16 0 0 0 0 0 0 0 0999 V2000
1943 1.2466 -4.1069 24.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
1944 2.6368 -3.8165 24.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
1945 3.4168 -4.9162 25.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
1946 4.9137 -4.5692 25.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
1947 5.7591 -5.7676 25.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
1948 5.2170 -4.1758 23.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
1949 6.5106 -3.5883 23.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
1950 6.6813 -3.0406 22.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
1951 5.8262 -1.9048 21.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
1952 5.9002 -1.2062 20.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
1953 5.4857 -1.6637 19.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1954 5.6047 -0.8382 18.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
1955 6.1415 0.4410 18.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1956 6.2878 1.5573 17.0371 Br 0 0 0 0 0 0 0 0 0 0 0 0
1957 6.5662 0.9020 19.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
1958 6.4460 0.0745 20.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
1959 1 2 1 0 0 0 0
1960 2 3 1 0 0 0 0
1961 3 4 1 0 0 0 0
1962 4 5 1 6 0 0 0
1963 4 6 1 0 0 0 0
1964 6 7 1 0 0 0 0
1965 7 8 1 0 0 0 0
1966 8 9 1 0 0 0 0
1967 9 10 1 0 0 0 0
1968 10 11 1 0 0 0 0
1969 10 16 2 0 0 0 0
1970 11 12 2 0 0 0 0
1971 12 13 1 0 0 0 0
1972 13 14 1 0 0 0 0
1973 13 15 2 0 0 0 0
1974 15 16 1 0 0 0 0
1975 M END
1976 > <Name>
1977 COCC(C)OCCOc1ccc(Br)cc1
1978
1979 > <TransFSScore>
1980 0.117441
1981
1982 $$$$
1983 COCC(C)OCCOc1ccc(Br)cc1
1984 OpenBabel03162018053D
1985 libRbt.so/2013.1/901 2013/11/27
1986 16 16 0 0 0 0 0 0 0 0999 V2000
1987 0.3600 -3.6401 24.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
1988 1.6784 -3.1125 25.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
1989 2.6078 -3.9724 24.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
1990 4.0282 -3.3908 24.4406 C 0 0 1 0 0 0 0 0 0 0 0 0
1991 4.5525 -3.5084 25.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
1992 4.8653 -4.1030 23.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
1993 6.1638 -3.5283 23.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
1994 6.0595 -2.1810 22.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
1995 5.6466 -2.4204 21.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
1996 5.7453 -1.3778 20.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1997 6.1565 -0.0818 20.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
1998 6.2270 0.8938 19.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
1999 5.8823 0.5689 18.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2000 5.9920 1.8852 17.0835 Br 0 0 0 0 0 0 0 0 0 0 0 0
2001 5.4620 -0.7181 18.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
2002 5.3927 -1.6885 19.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
2003 1 2 1 0 0 0 0
2004 2 3 1 0 0 0 0
2005 3 4 1 0 0 0 0
2006 4 5 1 1 0 0 0
2007 4 6 1 0 0 0 0
2008 6 7 1 0 0 0 0
2009 7 8 1 0 0 0 0
2010 8 9 1 0 0 0 0
2011 9 10 1 0 0 0 0
2012 10 11 1 0 0 0 0
2013 10 16 2 0 0 0 0
2014 11 12 2 0 0 0 0
2015 12 13 1 0 0 0 0
2016 13 14 1 0 0 0 0
2017 13 15 2 0 0 0 0
2018 15 16 1 0 0 0 0
2019 M END
2020 > <Name>
2021 COCC(C)OCCOc1ccc(Br)cc1
2022
2023 > <TransFSScore>
2024 0.099990
2025
2026 $$$$
2027 COCC(C)OCCOc1ccc(Br)cc1
2028 OpenBabel03162018053D
2029 libRbt.so/2013.1/901 2013/11/27
2030 16 16 0 0 0 0 0 0 0 0999 V2000
2031 0.5240 -4.3994 24.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
2032 1.8841 -4.0249 24.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
2033 2.7762 -4.9996 25.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
2034 4.2337 -4.5516 25.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
2035 5.1971 -5.6319 25.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
2036 4.4242 -4.2800 23.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
2037 5.4603 -3.3321 23.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
2038 5.3583 -2.8263 22.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2039 6.2380 -1.7092 21.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
2040 6.1869 -1.0141 20.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
2041 5.8109 -1.5320 19.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
2042 5.7880 -0.7046 18.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
2043 6.1449 0.6374 18.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
2044 6.0995 1.7542 16.9170 Br 0 0 0 0 0 0 0 0 0 0 0 0
2045 6.5304 1.1602 19.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
2046 6.5523 0.3306 20.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
2047 1 2 1 0 0 0 0
2048 2 3 1 0 0 0 0
2049 3 4 1 0 0 0 0
2050 4 5 1 6 0 0 0
2051 4 6 1 0 0 0 0
2052 6 7 1 0 0 0 0
2053 7 8 1 0 0 0 0
2054 8 9 1 0 0 0 0
2055 9 10 1 0 0 0 0
2056 10 11 1 0 0 0 0
2057 10 16 2 0 0 0 0
2058 11 12 2 0 0 0 0
2059 12 13 1 0 0 0 0
2060 13 14 1 0 0 0 0
2061 13 15 2 0 0 0 0
2062 15 16 1 0 0 0 0
2063 M END
2064 > <Name>
2065 COCC(C)OCCOc1ccc(Br)cc1
2066
2067 > <TransFSScore>
2068 0.138449
2069
2070 $$$$
2071 COCC(C)OCCOc1ccc(Br)cc1
2072 OpenBabel03162018053D
2073 libRbt.so/2013.1/901 2013/11/27
2074 16 16 0 0 0 0 0 0 0 0999 V2000
2075 2.4659 0.3868 27.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
2076 3.6494 -0.0659 27.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
2077 4.7959 0.0601 27.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2078 6.0345 -0.5197 27.8215 C 0 0 1 0 0 0 0 0 0 0 0 0
2079 5.8977 -2.0359 27.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
2080 7.1907 -0.1741 27.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
2081 8.4192 -0.3088 27.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
2082 9.5972 -0.0760 26.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2083 9.5707 -1.0953 25.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
2084 10.5325 -1.0440 24.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
2085 11.4333 0.0019 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
2086 12.3825 -0.0777 23.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
2087 12.4238 -1.2028 22.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2088 13.7155 -1.3124 21.4204 Br 0 0 0 0 0 0 0 0 0 0 0 0
2089 11.5234 -2.2462 22.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
2090 10.5775 -2.1622 24.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2091 1 2 1 0 0 0 0
2092 2 3 1 0 0 0 0
2093 3 4 1 0 0 0 0
2094 4 5 1 6 0 0 0
2095 4 6 1 0 0 0 0
2096 6 7 1 0 0 0 0
2097 7 8 1 0 0 0 0
2098 8 9 1 0 0 0 0
2099 9 10 1 0 0 0 0
2100 10 11 1 0 0 0 0
2101 10 16 2 0 0 0 0
2102 11 12 2 0 0 0 0
2103 12 13 1 0 0 0 0
2104 13 14 1 0 0 0 0
2105 13 15 2 0 0 0 0
2106 15 16 1 0 0 0 0
2107 M END
2108 > <Name>
2109 COCC(C)OCCOc1ccc(Br)cc1
2110
2111 > <TransFSScore>
2112 0.040556
2113
2114 $$$$
2115 COCC(C)OCCOc1ccc(Br)cc1
2116 OpenBabel03162018053D
2117 libRbt.so/2013.1/901 2013/11/27
2118 16 16 0 0 0 0 0 0 0 0999 V2000
2119 1.7629 -0.7655 27.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
2120 2.3966 -1.7532 26.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
2121 3.7506 -1.9751 26.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
2122 4.3703 -3.1025 25.8742 C 0 0 1 0 0 0 0 0 0 0 0 0
2123 3.5635 -4.3930 26.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2124 4.3995 -2.6674 24.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
2125 5.2134 -3.4876 23.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
2126 5.1754 -2.9671 22.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
2127 5.7598 -1.6638 22.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
2128 5.8558 -1.0321 21.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2129 5.5102 -1.5776 19.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
2130 5.6446 -0.8147 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
2131 6.1276 0.4902 18.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
2132 6.2945 1.5213 17.1123 Br 0 0 0 0 0 0 0 0 0 0 0 0
2133 6.4836 1.0390 19.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
2134 6.3483 0.2737 21.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
2135 1 2 1 0 0 0 0
2136 2 3 1 0 0 0 0
2137 3 4 1 0 0 0 0
2138 4 5 1 6 0 0 0
2139 4 6 1 0 0 0 0
2140 6 7 1 0 0 0 0
2141 7 8 1 0 0 0 0
2142 8 9 1 0 0 0 0
2143 9 10 1 0 0 0 0
2144 10 11 1 0 0 0 0
2145 10 16 2 0 0 0 0
2146 11 12 2 0 0 0 0
2147 12 13 1 0 0 0 0
2148 13 14 1 0 0 0 0
2149 13 15 2 0 0 0 0
2150 15 16 1 0 0 0 0
2151 M END
2152 > <Name>
2153 COCC(C)OCCOc1ccc(Br)cc1
2154
2155 > <TransFSScore>
2156 0.104235
2157
2158 $$$$
2159 COCC(C)OCCOc1ccc(Br)cc1
2160 OpenBabel03162018053D
2161 libRbt.so/2013.1/901 2013/11/27
2162 16 16 0 0 0 0 0 0 0 0999 V2000
2163 3.1723 -0.8706 27.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
2164 3.9370 -1.7288 26.6815 O 0 0 0 0 0 0 0 0 0 0 0 0
2165 3.1279 -2.7258 26.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
2166 3.9906 -3.6013 25.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
2167 3.1324 -4.6786 24.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
2168 4.6084 -2.7435 24.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
2169 5.7549 -3.3243 23.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
2170 6.3350 -2.3592 22.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
2171 5.3595 -2.1706 21.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
2172 5.6362 -1.2391 20.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
2173 6.1965 0.0197 20.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
2174 6.4427 0.8765 19.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
2175 6.1239 0.4710 18.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
2176 6.4705 1.6252 16.9087 Br 0 0 0 0 0 0 0 0 0 0 0 0
2177 5.5562 -0.7785 18.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
2178 5.3117 -1.6302 19.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
2179 1 2 1 0 0 0 0
2180 2 3 1 0 0 0 0
2181 3 4 1 0 0 0 0
2182 4 5 1 6 0 0 0
2183 4 6 1 0 0 0 0
2184 6 7 1 0 0 0 0
2185 7 8 1 0 0 0 0
2186 8 9 1 0 0 0 0
2187 9 10 1 0 0 0 0
2188 10 11 1 0 0 0 0
2189 10 16 2 0 0 0 0
2190 11 12 2 0 0 0 0
2191 12 13 1 0 0 0 0
2192 13 14 1 0 0 0 0
2193 13 15 2 0 0 0 0
2194 15 16 1 0 0 0 0
2195 M END
2196 > <Name>
2197 COCC(C)OCCOc1ccc(Br)cc1
2198
2199 > <TransFSScore>
2200 0.176940
2201
2202 $$$$
2203 COCC(C)OCCOc1ccc(Br)cc1
2204 OpenBabel03162018053D
2205 libRbt.so/2013.1/901 2013/11/27
2206 16 16 0 0 0 0 0 0 0 0999 V2000
2207 0.9733 -6.1028 25.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2208 2.2927 -5.5823 24.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
2209 2.3023 -4.1958 24.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
2210 3.7405 -3.6520 24.6658 C 0 0 1 0 0 0 0 0 0 0 0 0
2211 4.3063 -3.7455 26.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
2212 4.5282 -4.4123 23.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
2213 5.7007 -3.7282 23.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
2214 5.3147 -2.5725 22.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
2215 6.3687 -2.3906 21.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
2216 6.2494 -1.3471 20.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
2217 6.4233 0.0022 20.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
2218 6.2854 0.9749 19.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
2219 5.9705 0.5929 18.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
2220 5.7987 1.9079 17.2160 Br 0 0 0 0 0 0 0 0 0 0 0 0
2221 5.7859 -0.7492 18.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2222 5.9241 -1.7165 19.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2223 1 2 1 0 0 0 0
2224 2 3 1 0 0 0 0
2225 3 4 1 0 0 0 0
2226 4 5 1 1 0 0 0
2227 4 6 1 0 0 0 0
2228 6 7 1 0 0 0 0
2229 7 8 1 0 0 0 0
2230 8 9 1 0 0 0 0
2231 9 10 1 0 0 0 0
2232 10 11 1 0 0 0 0
2233 10 16 2 0 0 0 0
2234 11 12 2 0 0 0 0
2235 12 13 1 0 0 0 0
2236 13 14 1 0 0 0 0
2237 13 15 2 0 0 0 0
2238 15 16 1 0 0 0 0
2239 M END
2240 > <Name>
2241 COCC(C)OCCOc1ccc(Br)cc1
2242
2243 > <TransFSScore>
2244 0.124399
2245
2246 $$$$
2247 COCC(C)OCCOc1ccc(Br)cc1
2248 OpenBabel03162018053D
2249 libRbt.so/2013.1/901 2013/11/27
2250 16 16 0 0 0 0 0 0 0 0999 V2000
2251 2.5218 -4.8240 23.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
2252 2.8387 -5.5678 24.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
2253 3.0761 -4.7205 25.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
2254 4.5080 -4.1615 25.8727 C 0 0 1 0 0 0 0 0 0 0 0 0
2255 5.5119 -5.2900 25.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
2256 4.5605 -3.1743 24.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
2257 5.7072 -2.3270 24.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
2258 5.6491 -1.2698 23.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
2259 5.7349 -1.9376 22.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
2260 5.8822 -1.1567 21.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
2261 6.3326 0.1637 21.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
2262 6.4513 0.8492 20.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2263 6.1154 0.2112 19.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2264 6.2901 1.1356 17.3739 Br 0 0 0 0 0 0 0 0 0 0 0 0
2265 5.6563 -1.1019 19.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
2266 5.5389 -1.7821 20.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
2267 1 2 1 0 0 0 0
2268 2 3 1 0 0 0 0
2269 3 4 1 0 0 0 0
2270 4 5 1 6 0 0 0
2271 4 6 1 0 0 0 0
2272 6 7 1 0 0 0 0
2273 7 8 1 0 0 0 0
2274 8 9 1 0 0 0 0
2275 9 10 1 0 0 0 0
2276 10 11 1 0 0 0 0
2277 10 16 2 0 0 0 0
2278 11 12 2 0 0 0 0
2279 12 13 1 0 0 0 0
2280 13 14 1 0 0 0 0
2281 13 15 2 0 0 0 0
2282 15 16 1 0 0 0 0
2283 M END
2284 > <Name>
2285 COCC(C)OCCOc1ccc(Br)cc1
2286
2287 > <TransFSScore>
2288 0.084725
2289
2290 $$$$
2291 COCC(C)OCCOc1ccc(Br)cc1
2292 OpenBabel03162018053D
2293 libRbt.so/2013.1/901 2013/11/27
2294 16 16 0 0 0 0 0 0 0 0999 V2000
2295 5.1996 -6.8632 27.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
2296 4.5356 -6.2380 25.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
2297 4.4918 -4.8175 26.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2298 3.7468 -4.1881 24.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
2299 2.2999 -4.6844 24.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
2300 3.8083 -2.7594 25.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
2301 5.0502 -2.1989 24.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
2302 5.1499 -2.2498 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2303 6.2095 -1.3801 22.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
2304 6.1784 -0.9077 21.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
2305 5.7768 -1.6268 20.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
2306 5.7790 -1.0170 19.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
2307 6.1866 0.3094 18.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
2308 6.1751 1.1330 17.2429 Br 0 0 0 0 0 0 0 0 0 0 0 0
2309 6.5977 1.0312 20.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2310 6.5944 0.4183 21.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
2311 1 2 1 0 0 0 0
2312 2 3 1 0 0 0 0
2313 3 4 1 0 0 0 0
2314 4 5 1 1 0 0 0
2315 4 6 1 0 0 0 0
2316 6 7 1 0 0 0 0
2317 7 8 1 0 0 0 0
2318 8 9 1 0 0 0 0
2319 9 10 1 0 0 0 0
2320 10 11 1 0 0 0 0
2321 10 16 2 0 0 0 0
2322 11 12 2 0 0 0 0
2323 12 13 1 0 0 0 0
2324 13 14 1 0 0 0 0
2325 13 15 2 0 0 0 0
2326 15 16 1 0 0 0 0
2327 M END
2328 > <Name>
2329 COCC(C)OCCOc1ccc(Br)cc1
2330
2331 > <TransFSScore>
2332 0.043470
2333
2334 $$$$
2335 COCC(C)OCCOc1ccc(Br)cc1
2336 OpenBabel03162018053D
2337 libRbt.so/2013.1/901 2013/11/27
2338 16 16 0 0 0 0 0 0 0 0999 V2000
2339 5.7352 -2.3514 27.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
2340 5.5537 -2.9604 26.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
2341 4.1902 -3.3183 26.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2342 4.0500 -4.0068 24.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
2343 2.6025 -4.4477 24.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2344 4.4831 -3.0799 23.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
2345 5.8759 -3.1763 23.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2346 6.2653 -2.1101 22.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
2347 5.3701 -2.2119 21.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
2348 5.5830 -1.3685 20.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
2349 5.7299 -1.7494 18.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
2350 5.9303 -0.7793 17.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
2351 5.9862 0.5682 18.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2352 6.2432 1.8756 16.8382 Br 0 0 0 0 0 0 0 0 0 0 0 0
2353 5.8503 0.9565 19.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
2354 5.6510 -0.0152 20.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
2355 1 2 1 0 0 0 0
2356 2 3 1 0 0 0 0
2357 3 4 1 0 0 0 0
2358 4 5 1 6 0 0 0
2359 4 6 1 0 0 0 0
2360 6 7 1 0 0 0 0
2361 7 8 1 0 0 0 0
2362 8 9 1 0 0 0 0
2363 9 10 1 0 0 0 0
2364 10 11 1 0 0 0 0
2365 10 16 2 0 0 0 0
2366 11 12 2 0 0 0 0
2367 12 13 1 0 0 0 0
2368 13 14 1 0 0 0 0
2369 13 15 2 0 0 0 0
2370 15 16 1 0 0 0 0
2371 M END
2372 > <Name>
2373 COCC(C)OCCOc1ccc(Br)cc1
2374
2375 > <TransFSScore>
2376 0.135342
2377
2378 $$$$
2379 COCC(C)OCCOc1ccc(Br)cc1
2380 OpenBabel03162018053D
2381 libRbt.so/2013.1/901 2013/11/27
2382 16 16 0 0 0 0 0 0 0 0999 V2000
2383 10.7144 -0.4313 23.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
2384 9.7472 -0.2340 24.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
2385 9.7985 -1.2621 25.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
2386 8.8932 -0.8958 26.8256 C 0 0 1 0 0 0 0 0 0 0 0 0
2387 9.5202 0.2346 27.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
2388 7.6086 -0.5170 26.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
2389 6.8164 -1.6282 25.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
2390 6.9442 -1.8190 24.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
2391 6.4617 -0.6347 23.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
2392 6.3534 -0.6572 22.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
2393 6.0474 -1.7749 21.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2394 5.9530 -1.6583 20.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2395 6.1687 -0.4235 19.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
2396 6.0268 -0.2673 17.7222 Br 0 0 0 0 0 0 0 0 0 0 0 0
2397 6.4837 0.6942 20.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
2398 6.5773 0.5730 21.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
2399 1 2 1 0 0 0 0
2400 2 3 1 0 0 0 0
2401 3 4 1 0 0 0 0
2402 4 5 1 6 0 0 0
2403 4 6 1 0 0 0 0
2404 6 7 1 0 0 0 0
2405 7 8 1 0 0 0 0
2406 8 9 1 0 0 0 0
2407 9 10 1 0 0 0 0
2408 10 11 1 0 0 0 0
2409 10 16 2 0 0 0 0
2410 11 12 2 0 0 0 0
2411 12 13 1 0 0 0 0
2412 13 14 1 0 0 0 0
2413 13 15 2 0 0 0 0
2414 15 16 1 0 0 0 0
2415 M END
2416 > <Name>
2417 COCC(C)OCCOc1ccc(Br)cc1
2418
2419 > <TransFSScore>
2420 0.040289
2421
2422 $$$$
2423 COCC(C)OCCOc1ccc(Br)cc1
2424 OpenBabel03162018053D
2425 libRbt.so/2013.1/901 2013/11/27
2426 16 16 0 0 0 0 0 0 0 0999 V2000
2427 5.2123 -1.3711 26.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
2428 5.1028 -2.4573 26.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
2429 3.7408 -2.7965 25.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
2430 3.6728 -3.9541 24.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
2431 2.2325 -4.4502 24.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
2432 4.1953 -3.4808 23.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
2433 5.6220 -3.4815 23.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
2434 6.0910 -2.9164 22.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2435 5.6343 -1.5662 22.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
2436 5.7791 -0.9382 20.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2437 5.5971 -1.5237 19.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
2438 5.7640 -0.7612 18.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
2439 6.1158 0.5837 18.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
2440 6.3267 1.6129 16.9265 Br 0 0 0 0 0 0 0 0 0 0 0 0
2441 6.3086 1.1734 19.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2442 6.1415 0.4084 20.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
2443 1 2 1 0 0 0 0
2444 2 3 1 0 0 0 0
2445 3 4 1 0 0 0 0
2446 4 5 1 6 0 0 0
2447 4 6 1 0 0 0 0
2448 6 7 1 0 0 0 0
2449 7 8 1 0 0 0 0
2450 8 9 1 0 0 0 0
2451 9 10 1 0 0 0 0
2452 10 11 1 0 0 0 0
2453 10 16 2 0 0 0 0
2454 11 12 2 0 0 0 0
2455 12 13 1 0 0 0 0
2456 13 14 1 0 0 0 0
2457 13 15 2 0 0 0 0
2458 15 16 1 0 0 0 0
2459 M END
2460 > <Name>
2461 COCC(C)OCCOc1ccc(Br)cc1
2462
2463 > <TransFSScore>
2464 0.044808
2465
2466 $$$$
2467 COCC(C)OCCOc1ccc(Br)cc1
2468 OpenBabel03162018053D
2469 libRbt.so/2013.1/901 2013/11/27
2470 16 16 0 0 0 0 0 0 0 0999 V2000
2471 6.1446 -0.2272 18.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
2472 5.6383 0.9743 19.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
2473 4.2507 0.8699 19.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
2474 3.7381 2.2062 19.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
2475 2.2084 2.2430 19.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
2476 4.2463 2.3484 21.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
2477 5.6486 2.6123 21.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
2478 6.1360 2.5730 22.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
2479 6.0992 1.2147 23.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
2480 6.7926 0.9077 24.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
2481 6.7264 1.6003 25.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
2482 7.4817 1.1706 26.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
2483 8.3030 0.0510 26.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
2484 9.3105 -0.5338 27.9872 Br 0 0 0 0 0 0 0 0 0 0 0 0
2485 8.3826 -0.6400 25.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2486 7.6274 -0.2072 24.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
2487 1 2 1 0 0 0 0
2488 2 3 1 0 0 0 0
2489 3 4 1 0 0 0 0
2490 4 5 1 1 0 0 0
2491 4 6 1 0 0 0 0
2492 6 7 1 0 0 0 0
2493 7 8 1 0 0 0 0
2494 8 9 1 0 0 0 0
2495 9 10 1 0 0 0 0
2496 10 11 1 0 0 0 0
2497 10 16 2 0 0 0 0
2498 11 12 2 0 0 0 0
2499 12 13 1 0 0 0 0
2500 13 14 1 0 0 0 0
2501 13 15 2 0 0 0 0
2502 15 16 1 0 0 0 0
2503 M END
2504 > <Name>
2505 COCC(C)OCCOc1ccc(Br)cc1
2506
2507 > <TransFSScore>
2508 0.034118
2509
2510 $$$$
2511 COCC(C)OCCOc1ccc(Br)cc1
2512 OpenBabel03162018053D
2513 libRbt.so/2013.1/901 2013/11/27
2514 16 16 0 0 0 0 0 0 0 0999 V2000
2515 6.3878 -2.0579 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
2516 6.3609 -0.9526 24.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
2517 6.0093 0.2619 25.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2518 7.2475 0.8675 25.8920 C 0 0 1 0 0 0 0 0 0 0 0 0
2519 6.9673 2.3091 26.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
2520 7.5838 0.0389 27.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
2521 8.8987 0.2732 27.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
2522 9.9268 -0.4347 26.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
2523 9.8995 0.1751 25.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
2524 10.7371 -0.3376 24.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
2525 10.6417 -1.6051 23.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
2526 11.5606 -2.0035 22.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
2527 12.5736 -1.1323 22.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
2528 13.8037 -1.6688 21.1235 Br 0 0 0 0 0 0 0 0 0 0 0 0
2529 12.6822 0.1297 23.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2530 11.7632 0.5228 24.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
2531 1 2 1 0 0 0 0
2532 2 3 1 0 0 0 0
2533 3 4 1 0 0 0 0
2534 4 5 1 1 0 0 0
2535 4 6 1 0 0 0 0
2536 6 7 1 0 0 0 0
2537 7 8 1 0 0 0 0
2538 8 9 1 0 0 0 0
2539 9 10 1 0 0 0 0
2540 10 11 1 0 0 0 0
2541 10 16 2 0 0 0 0
2542 11 12 2 0 0 0 0
2543 12 13 1 0 0 0 0
2544 13 14 1 0 0 0 0
2545 13 15 2 0 0 0 0
2546 15 16 1 0 0 0 0
2547 M END
2548 > <Name>
2549 COCC(C)OCCOc1ccc(Br)cc1
2550
2551 > <TransFSScore>
2552 0.090078
2553
2554 $$$$
2555 COCC(C)OCCOc1ccc(Br)cc1
2556 OpenBabel03162018053D
2557 libRbt.so/2013.1/901 2013/11/27
2558 16 16 0 0 0 0 0 0 0 0999 V2000
2559 -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2560 -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
2561 -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
2562 -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
2563 -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
2565 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
2566 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
2567 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
2568 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2569 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
2570 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
2571 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
2572 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0
2573 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2574 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
2575 1 2 1 0 0 0 0
2576 2 3 1 0 0 0 0
2577 3 4 1 0 0 0 0
2578 4 5 1 1 0 0 0
2579 4 6 1 0 0 0 0
2580 6 7 1 0 0 0 0
2581 7 8 1 0 0 0 0
2582 8 9 1 0 0 0 0
2583 9 10 1 0 0 0 0
2584 10 11 1 0 0 0 0
2585 10 16 2 0 0 0 0
2586 11 12 2 0 0 0 0
2587 12 13 1 0 0 0 0
2588 13 14 1 0 0 0 0
2589 13 15 2 0 0 0 0
2590 15 16 1 0 0 0 0
2591 M END
2592 > <Name>
2593 COCC(C)OCCOc1ccc(Br)cc1
2594
2595 > <TransFSScore>
2596 0.029289
2597
2598 $$$$
2599 COCC(C)OCCOc1ccc(Br)cc1
2600 OpenBabel03162018053D
2601 libRbt.so/2013.1/901 2013/11/27
2602 16 16 0 0 0 0 0 0 0 0999 V2000
2603 4.0704 -5.8101 28.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
2604 4.5900 -5.1885 27.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
2605 3.6196 -5.1190 26.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
2606 4.2396 -4.4783 25.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
2607 3.1970 -4.3710 24.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2608 4.7499 -3.1862 25.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
2609 5.8884 -2.7867 24.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
2610 5.4394 -2.1350 23.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
2611 6.6081 -1.7900 22.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
2612 6.4277 -1.0647 21.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
2613 6.6396 0.3072 21.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
2614 6.4298 0.9278 20.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2615 6.0054 0.1729 19.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
2616 5.7366 1.0120 17.5245 Br 0 0 0 0 0 0 0 0 0 0 0 0
2617 5.7824 -1.1938 19.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
2618 5.9926 -1.8088 20.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
2619 1 2 1 0 0 0 0
2620 2 3 1 0 0 0 0
2621 3 4 1 0 0 0 0
2622 4 5 1 6 0 0 0
2623 4 6 1 0 0 0 0
2624 6 7 1 0 0 0 0
2625 7 8 1 0 0 0 0
2626 8 9 1 0 0 0 0
2627 9 10 1 0 0 0 0
2628 10 11 1 0 0 0 0
2629 10 16 2 0 0 0 0
2630 11 12 2 0 0 0 0
2631 12 13 1 0 0 0 0
2632 13 14 1 0 0 0 0
2633 13 15 2 0 0 0 0
2634 15 16 1 0 0 0 0
2635 M END
2636 > <Name>
2637 COCC(C)OCCOc1ccc(Br)cc1
2638
2639 > <TransFSScore>
2640 0.052545
2641
2642 $$$$
2643 COCC(C)OCCOc1ccc(Br)cc1
2644 OpenBabel03162018053D
2645 libRbt.so/2013.1/901 2013/11/27
2646 16 16 0 0 0 0 0 0 0 0999 V2000
2647 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
2648 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
2649 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
2650 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
2651 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2652 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
2653 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
2654 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
2655 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
2656 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
2657 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2658 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2659 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2660 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0
2661 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
2662 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2663 1 2 1 0 0 0 0
2664 2 3 1 0 0 0 0
2665 3 4 1 0 0 0 0
2666 4 5 1 6 0 0 0
2667 4 6 1 0 0 0 0
2668 6 7 1 0 0 0 0
2669 7 8 1 0 0 0 0
2670 8 9 1 0 0 0 0
2671 9 10 1 0 0 0 0
2672 10 11 1 0 0 0 0
2673 10 16 2 0 0 0 0
2674 11 12 2 0 0 0 0
2675 12 13 1 0 0 0 0
2676 13 14 1 0 0 0 0
2677 13 15 2 0 0 0 0
2678 15 16 1 0 0 0 0
2679 M END
2680 > <Name>
2681 COCC(C)OCCOc1ccc(Br)cc1
2682
2683 > <TransFSScore>
2684 0.239591
2685
2686 $$$$
2687 COCC(C)OCCOc1ccc(Br)cc1
2688 OpenBabel03162018053D
2689 libRbt.so/2013.1/901 2013/11/27
2690 16 16 0 0 0 0 0 0 0 0999 V2000
2691 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
2692 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
2693 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
2694 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
2695 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
2696 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
2697 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2698 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
2699 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
2700 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
2701 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
2702 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
2703 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
2704 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0
2705 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
2706 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
2707 1 2 1 0 0 0 0
2708 2 3 1 0 0 0 0
2709 3 4 1 0 0 0 0
2710 4 5 1 1 0 0 0
2711 4 6 1 0 0 0 0
2712 6 7 1 0 0 0 0
2713 7 8 1 0 0 0 0
2714 8 9 1 0 0 0 0
2715 9 10 1 0 0 0 0
2716 10 11 1 0 0 0 0
2717 10 16 2 0 0 0 0
2718 11 12 2 0 0 0 0
2719 12 13 1 0 0 0 0
2720 13 14 1 0 0 0 0
2721 13 15 2 0 0 0 0
2722 15 16 1 0 0 0 0
2723 M END
2724 > <Name>
2725 COCC(C)OCCOc1ccc(Br)cc1
2726
2727 > <TransFSScore>
2728 0.900000
2729
2730 $$$$