Mercurial > repos > bgruening > ctb_im_constrained_conf_gen

comparison test-data/poses.sdf @ 0:9c5121dd2fd4 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:25:31 -0400
parents
children ac204d3f7312
comparison
equal deleted inserted replaced
-1:000000000000 0:9c5121dd2fd4
1 CCOC(=O)c1ccccc1
2 RDKit 3D
3
4 21 21 0 0 0 0 0 0 0 0999 V2000
5 6.3781 -1.3795 25.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7.2779 -2.0723 24.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
7 8.5337 -1.4039 23.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
8 9.5716 -1.8142 23.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
9 9.4148 -2.8154 22.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
10 10.8522 -1.0709 23.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
11 11.9075 -1.4723 22.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
12 13.1179 -0.7755 22.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
13 13.2869 0.3279 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
14 12.2452 0.7375 23.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
15 11.0327 0.0425 23.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
16 6.2136 -0.3230 24.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
17 5.3975 -1.8984 25.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
18 6.8482 -1.4040 26.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
19 7.4291 -3.1299 24.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
20 6.7938 -2.0478 23.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
21 11.7998 -2.3259 21.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
22 13.9263 -1.0913 21.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
23 14.2257 0.8667 23.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
24 12.3778 1.5937 24.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
25 10.2396 0.3761 24.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
26 1 2 1 0
27 2 3 1 0
28 3 4 1 0
29 4 5 2 0
30 4 6 1 0
31 6 7 2 0
32 7 8 1 0
33 8 9 2 0
34 9 10 1 0
35 10 11 2 0
36 11 6 1 0
37 1 12 1 0
38 1 13 1 0
39 1 14 1 0
40 2 15 1 0
41 2 16 1 0
42 7 17 1 0
43 8 18 1 0
44 9 19 1 0
45 10 20 1 0
46 11 21 1 0
47 M END
48 > <EmbedRMS> (1)
49 0.016243762993699434
50
51 > <Hit> (1)
52 1
53
54 > <TETHERED ATOMS> (1)
55 4,6,7,8,9,10,11
56
57 $$$$
58 COc1ccc(CCNS(C)(=O)=O)cc1
59 RDKit 3D
60
61 29 29 0 0 0 0 0 0 0 0999 V2000
62 15.6468 0.7693 22.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
63 14.4981 1.0647 23.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
64 13.2995 0.3369 23.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
65 13.1226 -0.7755 22.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
66 11.9106 -1.4669 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
67 10.8580 -1.0534 23.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
68 9.5855 -1.8494 23.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
69 9.7474 -3.0138 24.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
70 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0
71 8.4630 -4.3499 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0
72 9.8448 -5.4799 26.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
73 7.1796 -5.1104 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
74 8.5187 -3.3734 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
75 11.0382 0.0458 23.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
76 12.2493 0.7390 23.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
77 16.0196 -0.2499 22.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
78 16.4454 1.5026 22.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
79 15.3991 0.8459 21.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
80 13.9170 -1.1160 21.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
81 11.7953 -2.3308 21.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
82 9.3289 -2.2403 22.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
83 8.7483 -1.1923 23.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
84 10.2948 -2.6558 25.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
85 10.3297 -3.8334 23.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
86 9.7602 -6.0885 27.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
87 10.7964 -4.9103 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
88 9.8389 -6.1503 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
89 10.2444 0.3611 24.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
90 12.3766 1.5888 24.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
91 1 2 1 0
92 2 3 1 0
93 3 4 2 0
94 4 5 1 0
95 5 6 2 0
96 6 7 1 0
97 7 8 1 0
98 8 9 1 0
99 9 10 1 0
100 10 11 1 0
101 10 12 2 0
102 10 13 2 0
103 6 14 1 0
104 14 15 2 0
105 15 3 1 0
106 1 16 1 0
107 1 17 1 0
108 1 18 1 0
109 4 19 1 0
110 5 20 1 0
111 7 21 1 0
112 7 22 1 0
113 8 23 1 0
114 8 24 1 0
115 11 25 1 0
116 11 26 1 0
117 11 27 1 0
118 14 28 1 0
119 15 29 1 0
120 M CHG 1 9 -1
121 M END
122 > <EmbedRMS> (2)
123 0.05848793056987064
124
125 > <Hit> (2)
126 1
127
128 > <TETHERED ATOMS> (2)
129 11,10,12,13,9,8,7,6,5,4,3,15,14
130
131 $$$$
132 COc1ccc(CCNS(C)(=O)=O)cc1
133 RDKit 3D
134
135 30 30 0 0 0 0 0 0 0 0999 V2000
136 15.6500 0.7745 22.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
137 14.4994 1.0676 23.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
138 13.3018 0.3384 23.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
139 13.1283 -0.7736 22.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
140 11.9177 -1.4662 22.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
141 10.8631 -1.0535 23.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
142 9.5910 -1.8464 23.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
143 9.7319 -2.9878 24.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
144 8.4172 -3.5151 24.5492 N 0 0 0 0 0 0 0 0 0 0 0 0
145 8.4614 -4.3563 26.0703 S 0 0 0 0 0 6 0 0 0 0 0 0
146 9.8464 -5.4816 26.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
147 7.1797 -5.1183 26.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
148 8.5195 -3.3785 27.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
149 11.0394 0.0442 23.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
150 12.2496 0.7385 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
151 16.4472 1.5087 22.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
152 15.4044 0.8516 21.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
153 16.0239 -0.2443 22.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
154 13.9246 -1.1126 21.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
155 11.8051 -2.3292 21.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
156 9.3593 -2.2665 22.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
157 8.7534 -1.1682 23.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
158 10.3491 -3.8030 23.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
159 10.2490 -2.5997 25.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
160 7.7470 -2.7249 24.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
161 9.7689 -6.0877 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
162 9.8374 -6.1545 25.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
163 10.7962 -4.9087 26.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
164 10.2427 0.3581 24.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
165 12.3745 1.5879 24.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
166 1 2 1 0
167 2 3 1 0
168 3 4 2 0
169 4 5 1 0
170 5 6 2 0
171 6 7 1 0
172 7 8 1 0
173 8 9 1 0
174 9 10 1 0
175 10 11 1 0
176 10 12 2 0
177 10 13 2 0
178 6 14 1 0
179 14 15 2 0
180 15 3 1 0
181 1 16 1 0
182 1 17 1 0
183 1 18 1 0
184 4 19 1 0
185 5 20 1 0
186 7 21 1 0
187 7 22 1 0
188 8 23 1 0
189 8 24 1 0
190 9 25 1 0
191 11 26 1 0
192 11 27 1 0
193 11 28 1 0
194 14 29 1 0
195 15 30 1 0
196 M END
197 > <EmbedRMS> (3)
198 0.06411415632723867
199
200 > <Hit> (3)
201 1
202
203 > <TETHERED ATOMS> (3)
204 11,10,12,13,9,8,7,6,5,4,3,15,14
205
206 $$$$
207 COc1ccccc1
208 RDKit 3D
209
210 16 16 0 0 0 0 0 0 0 0999 V2000
211 9.2910 -2.8601 22.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
212 9.6156 -1.7239 23.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
213 10.8519 -1.0617 23.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
214 11.9053 -1.4711 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
215 13.1176 -0.7769 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
216 13.2888 0.3269 23.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
217 12.2477 0.7385 23.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
218 11.0348 0.0453 23.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
219 8.2525 -3.1766 22.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
220 9.3566 -2.6033 21.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
221 9.9784 -3.6998 22.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
222 11.7975 -2.3221 21.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
223 13.9254 -1.0945 21.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
224 14.2285 0.8638 23.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
225 12.3812 1.5941 24.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
226 10.2327 0.3699 24.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
227 1 2 1 0
228 2 3 1 0
229 3 4 2 0
230 4 5 1 0
231 5 6 2 0
232 6 7 1 0
233 7 8 2 0
234 8 3 1 0
235 1 9 1 0
236 1 10 1 0
237 1 11 1 0
238 4 12 1 0
239 5 13 1 0
240 6 14 1 0
241 7 15 1 0
242 8 16 1 0
243 M END
244 > <EmbedRMS> (4)
245 0.015393883556283685
246
247 > <Hit> (4)
248 1
249
250 > <TETHERED ATOMS> (4)
251 3,4,5,6,7,8
252
253 $$$$
254 COc1ccc(CCNS(C)(=O)=O)cc1OC
255 RDKit 3D
256
257 33 33 0 0 0 0 0 0 0 0999 V2000
258 15.6470 0.7548 22.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
259 14.5036 1.0568 23.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
260 13.2994 0.3354 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
261 13.1197 -0.7771 22.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
262 11.9096 -1.4674 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
263 10.8585 -1.0543 23.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
264 9.5862 -1.8515 23.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
265 9.7475 -3.0137 24.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
266 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0
267 8.4630 -4.3498 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0
268 9.8448 -5.4798 26.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
269 7.1796 -5.1103 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
270 8.5187 -3.3733 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
271 11.0365 0.0437 23.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
272 12.2538 0.7472 23.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
273 12.4663 1.8570 24.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
274 11.5010 2.3842 25.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
275 16.4497 1.4855 22.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
276 16.0172 -0.2651 22.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
277 15.3944 0.8302 21.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
278 13.9125 -1.1193 21.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
279 11.7943 -2.3314 21.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
280 9.3320 -2.2449 22.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
281 8.7470 -1.1951 23.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
282 10.3309 -3.8339 23.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
283 10.2936 -2.6536 25.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
284 9.7602 -6.0883 27.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
285 9.8389 -6.1503 25.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
286 10.7964 -4.9102 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
287 10.2275 0.3375 24.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
288 11.9365 3.2587 26.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
289 11.2258 1.6174 26.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
290 10.5986 2.7165 25.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
291 1 2 1 0
292 2 3 1 0
293 3 4 2 0
294 4 5 1 0
295 5 6 2 0
296 6 7 1 0
297 7 8 1 0
298 8 9 1 0
299 9 10 1 0
300 10 11 1 0
301 10 12 2 0
302 10 13 2 0
303 6 14 1 0
304 14 15 2 0
305 15 16 1 0
306 16 17 1 0
307 15 3 1 0
308 1 18 1 0
309 1 19 1 0
310 1 20 1 0
311 4 21 1 0
312 5 22 1 0
313 7 23 1 0
314 7 24 1 0
315 8 25 1 0
316 8 26 1 0
317 11 27 1 0
318 11 28 1 0
319 11 29 1 0
320 14 30 1 0
321 17 31 1 0
322 17 32 1 0
323 17 33 1 0
324 M CHG 1 9 -1
325 M END
326 > <EmbedRMS> (5)
327 0.05867780919103782
328
329 > <Hit> (5)
330 1
331
332 > <TETHERED ATOMS> (5)
333 11,10,12,13,9,8,7,6,5,4,3,15,14
334
335 $$$$
336 COc1ccc(CCNS(C)(=O)=O)cc1OC
337 RDKit 3D
338
339 34 34 0 0 0 0 0 0 0 0999 V2000
340 15.6504 0.7601 22.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
341 14.5049 1.0598 23.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
342 13.3018 0.3370 23.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
343 13.1254 -0.7752 22.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
344 11.9167 -1.4667 22.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
345 10.8636 -1.0544 23.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
346 9.5917 -1.8486 23.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
347 9.7320 -2.9878 24.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
348 8.4172 -3.5149 24.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
349 8.4614 -4.3561 26.0703 S 0 0 0 0 0 6 0 0 0 0 0 0
350 9.8464 -5.4815 26.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
351 7.1797 -5.1182 26.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
352 8.5195 -3.3784 27.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
353 11.0376 0.0421 23.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
354 12.2541 0.7467 23.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
355 12.4636 1.8555 24.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
356 11.4957 2.3803 25.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
357 16.0215 -0.2596 22.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
358 16.4516 1.4916 22.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
359 15.3998 0.8360 21.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
360 13.9201 -1.1159 21.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
361 11.8042 -2.3298 21.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
362 8.7523 -1.1712 23.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
363 9.3623 -2.2711 22.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
364 10.2479 -2.5977 25.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
365 10.3500 -3.8036 23.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
366 7.7474 -2.7244 24.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
367 10.7962 -4.9085 26.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
368 9.8375 -6.1543 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
369 9.7689 -6.0877 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
370 10.2258 0.3343 24.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
371 11.2195 1.6118 26.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
372 10.5942 2.7125 25.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
373 11.9290 3.2543 26.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
374 1 2 1 0
375 2 3 1 0
376 3 4 2 0
377 4 5 1 0
378 5 6 2 0
379 6 7 1 0
380 7 8 1 0
381 8 9 1 0
382 9 10 1 0
383 10 11 1 0
384 10 12 2 0
385 10 13 2 0
386 6 14 1 0
387 14 15 2 0
388 15 16 1 0
389 16 17 1 0
390 15 3 1 0
391 1 18 1 0
392 1 19 1 0
393 1 20 1 0
394 4 21 1 0
395 5 22 1 0
396 7 23 1 0
397 7 24 1 0
398 8 25 1 0
399 8 26 1 0
400 9 27 1 0
401 11 28 1 0
402 11 29 1 0
403 11 30 1 0
404 14 31 1 0
405 17 32 1 0
406 17 33 1 0
407 17 34 1 0
408 M END
409 > <EmbedRMS> (6)
410 0.06429117213208631
411
412 > <Hit> (6)
413 1
414
415 > <TETHERED ATOMS> (6)
416 11,10,12,13,9,8,7,6,5,4,3,15,14
417
418 $$$$
419 COc1ccc(CCNS(C)(=O)=O)c(Cl)c1
420 RDKit 3D
421
422 30 30 0 0 0 0 0 0 0 0999 V2000
423 14.8719 2.1270 23.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
424 14.5424 0.9915 23.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
425 13.3043 0.3324 23.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
426 13.1200 -0.7724 22.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
427 11.9083 -1.4608 22.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
428 10.8537 -1.0486 23.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
429 9.5902 -1.8657 23.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
430 9.7469 -3.0108 24.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
431 8.4272 -3.5073 24.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
432 8.4610 -4.3514 26.0684 S 0 0 0 0 0 6 0 0 0 0 0 0
433 9.8440 -5.4801 26.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
434 7.1779 -5.1121 26.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
435 8.5183 -3.3736 27.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
436 11.0400 0.0526 23.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
437 9.7900 0.5850 25.1117 Cl 0 0 0 0 0 0 0 0 0 0 0 0
438 12.2554 0.7419 23.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
439 15.9102 2.4416 23.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
440 14.8098 1.8701 24.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
441 14.1853 2.9681 23.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
442 13.9243 -1.1011 21.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
443 11.7948 -2.3235 21.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
444 9.3757 -2.2858 22.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
445 8.7201 -1.2289 23.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
446 10.3604 -3.8279 23.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
447 10.2734 -2.6276 25.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
448 8.1127 -4.1893 23.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
449 10.7949 -4.9093 26.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
450 9.8377 -6.1512 25.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
451 9.7610 -6.0879 27.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
452 12.3788 1.5872 24.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
453 1 2 1 0
454 2 3 1 0
455 3 4 2 0
456 4 5 1 0
457 5 6 2 0
458 6 7 1 0
459 7 8 1 0
460 8 9 1 0
461 9 10 1 0
462 10 11 1 0
463 10 12 2 0
464 10 13 2 0
465 6 14 1 0
466 14 15 1 0
467 14 16 2 0
468 16 3 1 0
469 1 17 1 0
470 1 18 1 0
471 1 19 1 0
472 4 20 1 0
473 5 21 1 0
474 7 22 1 0
475 7 23 1 0
476 8 24 1 0
477 8 25 1 0
478 9 26 1 0
479 11 27 1 0
480 11 28 1 0
481 11 29 1 0
482 16 30 1 0
483 M END
484 > <EmbedRMS> (7)
485 0.0601537677163591
486
487 > <Hit> (7)
488 1
489
490 > <TETHERED ATOMS> (7)
491 11,10,12,13,9,8,7,6,5,4,3,16,14
492
493 $$$$
494 COc1ccc(CCNS(C)(=O)=O)c(Cl)c1
495 RDKit 3D
496
497 29 29 0 0 0 0 0 0 0 0999 V2000
498 14.8717 2.1268 23.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
499 14.5419 0.9913 23.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
500 13.3039 0.3321 23.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
501 13.1193 -0.7728 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
502 11.9074 -1.4613 22.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
503 10.8531 -1.0494 23.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
504 9.5892 -1.8665 23.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
505 9.7467 -3.0127 24.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
506 8.4289 -3.5059 24.5473 N 0 0 0 0 0 2 0 0 0 0 0 0
507 8.4622 -4.3500 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0
508 9.8443 -5.4796 26.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
509 7.1790 -5.1106 26.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
510 8.5181 -3.3731 27.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
511 11.0398 0.0522 23.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
512 9.7907 0.5848 25.1131 Cl 0 0 0 0 0 0 0 0 0 0 0 0
513 12.2552 0.7417 23.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
514 14.1850 2.9679 23.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
515 15.9099 2.4414 23.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
516 14.8099 1.8700 24.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
517 13.9232 -1.1015 21.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
518 11.7937 -2.3240 21.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
519 9.3728 -2.2847 22.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
520 8.7199 -1.2294 23.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
521 10.2824 -2.6381 25.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
522 10.3392 -3.8364 23.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
523 9.8385 -6.1504 25.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
524 9.7601 -6.0879 27.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
525 10.7958 -4.9097 26.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
526 12.3788 1.5871 24.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
527 1 2 1 0
528 2 3 1 0
529 3 4 2 0
530 4 5 1 0
531 5 6 2 0
532 6 7 1 0
533 7 8 1 0
534 8 9 1 0
535 9 10 1 0
536 10 11 1 0
537 10 12 2 0
538 10 13 2 0
539 6 14 1 0
540 14 15 1 0
541 14 16 2 0
542 16 3 1 0
543 1 17 1 0
544 1 18 1 0
545 1 19 1 0
546 4 20 1 0
547 5 21 1 0
548 7 22 1 0
549 7 23 1 0
550 8 24 1 0
551 8 25 1 0
552 11 26 1 0
553 11 27 1 0
554 11 28 1 0
555 16 29 1 0
556 M CHG 1 9 -1
557 M END
558 > <EmbedRMS> (8)
559 0.05979090391071048
560
561 > <Hit> (8)
562 1
563
564 > <TETHERED ATOMS> (8)
565 11,10,12,13,9,8,7,6,5,4,3,16,14
566
567 $$$$
568 NCCNC(=O)c1ccccc1
569 RDKit 3D
570
571 25 25 0 0 0 0 0 0 0 0999 V2000
572 6.2442 -4.6613 24.4475 N 0 0 0 0 0 4 0 0 0 0 0 0
573 7.5511 -4.0056 24.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
574 7.3997 -2.4863 24.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
575 8.7097 -1.8381 24.2961 N 0 0 0 0 0 0 0 0 0 0 0 0
576 9.5721 -1.8218 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
577 9.2441 -2.4673 22.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
578 10.8517 -1.0709 23.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
579 11.9033 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
580 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
581 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
582 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
583 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
584 6.3813 -5.6938 24.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
585 5.6869 -4.3199 25.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
586 5.7271 -4.4664 23.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
587 8.1442 -4.4046 23.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
588 8.0989 -4.2361 25.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
589 6.7982 -2.1026 25.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
590 6.8609 -2.2317 23.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
591 9.0190 -1.3924 25.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
592 11.7922 -2.3257 21.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
593 13.9224 -1.0941 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
594 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
595 12.3805 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
596 10.2368 0.4096 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
597 1 2 1 0
598 2 3 1 0
599 3 4 1 0
600 4 5 1 0
601 5 6 2 0
602 5 7 1 0
603 7 8 2 0
604 8 9 1 0
605 9 10 2 0
606 10 11 1 0
607 11 12 2 0
608 12 7 1 0
609 1 13 1 0
610 1 14 1 0
611 1 15 1 0
612 2 16 1 0
613 2 17 1 0
614 3 18 1 0
615 3 19 1 0
616 4 20 1 0
617 8 21 1 0
618 9 22 1 0
619 10 23 1 0
620 11 24 1 0
621 12 25 1 0
622 M CHG 1 1 1
623 M END
624 > <EmbedRMS> (9)
625 0.016207616209657
626
627 > <Hit> (9)
628 1
629
630 > <TETHERED ATOMS> (9)
631 5,7,8,9,10,11,12
632
633 $$$$
634 NCCNC(=O)c1ccccc1
635 RDKit 3D
636
637 23 23 0 0 0 0 0 0 0 0999 V2000
638 5.7941 0.2299 23.3727 N 0 0 0 0 0 0 0 0 0 0 0 0
639 6.6535 0.4470 22.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
640 8.1173 0.2071 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
641 8.3075 -1.1798 22.9875 N 0 0 0 0 0 2 0 0 0 0 0 0
642 9.5802 -1.8184 23.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
643 9.6176 -3.0712 23.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
644 10.8492 -1.0606 23.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
645 11.9038 -1.4748 22.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
646 13.1152 -0.7787 22.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
647 13.2856 0.3278 23.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
648 12.2462 0.7372 23.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
649 11.0338 0.0424 23.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
650 4.8025 0.3335 23.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
651 5.9692 1.0004 24.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
652 6.3588 -0.2495 21.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
653 6.5309 1.4890 21.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
654 8.4087 0.8941 23.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
655 8.7483 0.4192 21.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
656 11.7852 -2.3318 21.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
657 13.9229 -1.0983 21.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
658 14.2252 0.8650 23.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
659 12.3844 1.5865 24.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
660 10.2543 0.3475 24.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
661 1 2 1 0
662 2 3 1 0
663 3 4 1 0
664 4 5 1 0
665 5 6 2 0
666 5 7 1 0
667 7 8 2 0
668 8 9 1 0
669 9 10 2 0
670 10 11 1 0
671 11 12 2 0
672 12 7 1 0
673 1 13 1 0
674 1 14 1 0
675 2 15 1 0
676 2 16 1 0
677 3 17 1 0
678 3 18 1 0
679 8 19 1 0
680 9 20 1 0
681 10 21 1 0
682 11 22 1 0
683 12 23 1 0
684 M CHG 1 4 -1
685 M END
686 > <EmbedRMS> (10)
687 0.015511451944884751
688
689 > <Hit> (10)
690 1
691
692 > <TETHERED ATOMS> (10)
693 5,7,8,9,10,11,12
694
695 $$$$
696 NCCNC(=O)c1ccccc1
697 RDKit 3D
698
699 24 24 0 0 0 0 0 0 0 0999 V2000
700 9.2631 -5.6224 23.5320 N 0 0 0 0 0 4 0 0 0 0 0 0
701 8.1387 -4.6857 23.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
702 8.1880 -3.7742 22.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
703 9.3868 -2.9416 22.2841 N 0 0 0 0 0 2 0 0 0 0 0 0
704 9.5703 -1.8167 23.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
705 8.6348 -1.4593 23.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
706 10.8513 -1.0706 23.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
707 11.9072 -1.4719 22.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
708 13.1177 -0.7754 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
709 13.2874 0.3279 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
710 12.2463 0.7380 23.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
711 11.0338 0.0436 23.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
712 9.2669 -6.2023 22.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
713 9.1629 -6.2551 24.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
714 10.1664 -5.1023 23.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
715 7.1851 -5.2581 23.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
716 8.1448 -4.0715 24.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
717 7.2838 -3.1288 22.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
718 8.1894 -4.3970 21.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
719 11.8024 -2.3256 21.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
720 13.9261 -1.0918 21.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
721 14.2264 0.8663 23.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
722 12.3795 1.5941 24.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
723 10.2414 0.3781 24.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
724 1 2 1 0
725 2 3 1 0
726 3 4 1 0
727 4 5 1 0
728 5 6 2 0
729 5 7 1 0
730 7 8 2 0
731 8 9 1 0
732 9 10 2 0
733 10 11 1 0
734 11 12 2 0
735 12 7 1 0
736 1 13 1 0
737 1 14 1 0
738 1 15 1 0
739 2 16 1 0
740 2 17 1 0
741 3 18 1 0
742 3 19 1 0
743 8 20 1 0
744 9 21 1 0
745 10 22 1 0
746 11 23 1 0
747 12 24 1 0
748 M CHG 2 1 1 4 -1
749 M END
750 > <EmbedRMS> (11)
751 0.01607866657479701
752
753 > <Hit> (11)
754 1
755
756 > <TETHERED ATOMS> (11)
757 5,7,8,9,10,11,12
758
759 $$$$
760 NCCNC(=O)c1ccccc1
761 RDKit 3D
762
763 24 24 0 0 0 0 0 0 0 0999 V2000
764 8.2348 -4.3715 25.6434 N 0 0 0 0 0 0 0 0 0 0 0 0
765 7.5502 -4.0150 24.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
766 7.4036 -2.4956 24.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
767 8.7113 -1.8408 24.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
768 9.5721 -1.8219 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
769 9.2431 -2.4653 22.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
770 10.8517 -1.0709 23.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
771 11.9032 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
772 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
773 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
774 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
775 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
776 7.5973 -4.1537 26.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
777 8.3696 -5.4085 25.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
778 6.5411 -4.4837 24.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
779 8.1271 -4.4044 23.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
780 6.8579 -2.2372 23.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
781 6.7989 -2.1220 25.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
782 9.0183 -1.3902 25.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
783 11.7921 -2.3257 21.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
784 13.9224 -1.0942 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
785 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
786 12.3806 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
787 10.2368 0.4098 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
788 1 2 1 0
789 2 3 1 0
790 3 4 1 0
791 4 5 1 0
792 5 6 2 0
793 5 7 1 0
794 7 8 2 0
795 8 9 1 0
796 9 10 2 0
797 10 11 1 0
798 11 12 2 0
799 12 7 1 0
800 1 13 1 0
801 1 14 1 0
802 2 15 1 0
803 2 16 1 0
804 3 17 1 0
805 3 18 1 0
806 4 19 1 0
807 8 20 1 0
808 9 21 1 0
809 10 22 1 0
810 11 23 1 0
811 12 24 1 0
812 M END
813 > <EmbedRMS> (12)
814 0.01620257377721421
815
816 > <Hit> (12)
817 1
818
819 > <TETHERED ATOMS> (12)
820 5,7,8,9,10,11,12
821
822 $$$$
823 CS(=O)(=O)NCCc1ccc(C(=O)O)cc1
824 RDKit 3D
825
826 27 27 0 0 0 0 0 0 0 0999 V2000
827 9.8448 -5.4799 26.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
828 8.4630 -4.3499 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0
829 7.1796 -5.1104 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
830 8.5187 -3.3734 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
831 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0
832 9.7474 -3.0138 24.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
833 9.5855 -1.8497 23.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
834 10.8579 -1.0535 23.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
835 11.9103 -1.4667 22.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
836 13.1220 -0.7752 22.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
837 13.3024 0.3365 23.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
838 14.5861 1.0723 23.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
839 15.5364 0.7144 22.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
840 14.7616 2.1704 23.9942 O 0 0 0 0 0 1 0 0 0 0 0 0
841 12.2481 0.7399 23.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
842 11.0377 0.0453 23.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
843 9.8389 -6.1503 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
844 10.7964 -4.9103 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
845 9.7602 -6.0885 27.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
846 10.2947 -2.6556 25.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
847 10.3297 -3.8335 23.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
848 9.3292 -2.2408 22.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
849 8.7481 -1.1927 23.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
850 11.7954 -2.3307 21.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
851 13.9196 -1.1138 21.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
852 12.3604 1.5876 24.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
853 10.2432 0.3597 24.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
854 1 2 1 0
855 2 3 2 0
856 2 4 2 0
857 2 5 1 0
858 5 6 1 0
859 6 7 1 0
860 7 8 1 0
861 8 9 2 0
862 9 10 1 0
863 10 11 2 0
864 11 12 1 0
865 12 13 2 0
866 12 14 1 0
867 11 15 1 0
868 15 16 2 0
869 16 8 1 0
870 1 17 1 0
871 1 18 1 0
872 1 19 1 0
873 6 20 1 0
874 6 21 1 0
875 7 22 1 0
876 7 23 1 0
877 9 24 1 0
878 10 25 1 0
879 15 26 1 0
880 16 27 1 0
881 M CHG 2 5 -1 14 -1
882 M END
883 > <EmbedRMS> (13)
884 0.058548333509641205
885
886 > <Hit> (13)
887 1
888
889 > <TETHERED ATOMS> (13)
890 1,2,3,4,5,6,7,8,9,10,11,15,16
891
892 $$$$
893 CS(=O)(=O)NCCc1ccc(C(=O)O)cc1
894 RDKit 3D
895
896 28 28 0 0 0 0 0 0 0 0999 V2000
897 9.8444 -5.4803 26.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
898 8.4617 -4.3513 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0
899 7.1785 -5.1119 26.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
900 8.5189 -3.3740 27.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
901 8.4280 -3.5065 24.5472 N 0 0 0 0 0 0 0 0 0 0 0 0
902 9.7477 -3.0117 24.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
903 9.5866 -1.8490 23.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
904 10.8584 -1.0528 23.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
905 11.9111 -1.4662 22.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
906 13.1227 -0.7748 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
907 13.3028 0.3368 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
908 14.5865 1.0726 23.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
909 15.5371 0.7148 22.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
910 14.7618 2.1705 23.9953 O 0 0 0 0 0 1 0 0 0 0 0 0
911 12.2483 0.7401 23.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
912 11.0378 0.0456 23.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
913 9.8378 -6.1513 25.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
914 10.7956 -4.9099 26.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
915 9.7613 -6.0882 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
916 8.1092 -4.1867 23.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
917 10.2855 -2.6444 25.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
918 10.3518 -3.8250 23.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
919 8.7479 -1.1923 23.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
920 9.3325 -2.2424 22.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
921 11.7964 -2.3301 21.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
922 13.9206 -1.1134 21.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
923 12.3604 1.5876 24.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
924 10.2430 0.3597 24.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
925 1 2 1 0
926 2 3 2 0
927 2 4 2 0
928 2 5 1 0
929 5 6 1 0
930 6 7 1 0
931 7 8 1 0
932 8 9 2 0
933 9 10 1 0
934 10 11 2 0
935 11 12 1 0
936 12 13 2 0
937 12 14 1 0
938 11 15 1 0
939 15 16 2 0
940 16 8 1 0
941 1 17 1 0
942 1 18 1 0
943 1 19 1 0
944 5 20 1 0
945 6 21 1 0
946 6 22 1 0
947 7 23 1 0
948 7 24 1 0
949 9 25 1 0
950 10 26 1 0
951 15 27 1 0
952 16 28 1 0
953 M CHG 1 14 -1
954 M END
955 > <EmbedRMS> (14)
956 0.05891078568463065
957
958 > <Hit> (14)
959 1
960
961 > <TETHERED ATOMS> (14)
962 1,2,3,4,5,6,7,8,9,10,11,15,16
963
964 $$$$