Mercurial > repos > bgruening > ctb_im_screen

comparison test-data/pbf_ev_output1.sdf @ 0:2c11d1f9e00b draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:22:46 -0400
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comparison
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-1:000000000000 0:2c11d1f9e00b
1
2 RDKit 3D
3
4 26 30 0 0 0 0 0 0 0 0999 V2000
5 5.7817 1.5920 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4.9278 0.4991 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
7 5.4650 -0.7807 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
8 4.6765 -1.9128 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
9 3.3109 -1.7100 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
10 2.7551 -0.4588 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
11 3.5583 0.6333 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
12 1.2948 -0.3479 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
13 0.6925 0.8501 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0
14 -0.6362 0.9861 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -1.2747 2.2538 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
16 -2.0536 2.6449 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -1.9622 4.1038 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -1.8706 4.9014 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
19 -0.7722 4.5334 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
20 -1.1254 3.1921 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
21 -1.4436 -0.1323 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
22 -2.7386 -0.3125 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
23 -3.0401 -1.5886 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
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25 -4.2497 -3.6098 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
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27 -1.8731 -3.6491 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
28 -1.8453 -2.2882 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
29 -0.8276 -1.3623 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
30 0.5199 -1.4398 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
31 1 2 1 0
32 2 3 2 0
33 3 4 1 0
34 4 5 2 0
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38 6 8 1 0
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41 10 11 1 0
42 11 12 1 0
43 12 13 1 0
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47 11 16 1 0
48 10 17 2 0
49 17 18 1 0
50 18 19 1 0
51 19 20 2 0
52 20 21 1 0
53 21 22 2 0
54 22 23 1 0
55 23 24 2 0
56 19 24 1 0
57 24 25 1 0
58 17 25 1 0
59 25 26 2 0
60 8 26 1 0
61 M END
62 > <mr_id> (1)
63 4358263
64
65 > <SMI> (1)
66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
67
68 > <distance> (1)
69 0.18727589657179827
70
71 > <angle_0> (1)
72 0.3065745189323571
73
74 $$$$
75
76 RDKit 3D
77
78 43 51 0 0 1 0 0 0 0 0999 V2000
79 3.0698 -2.4381 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
80 1.7802 -1.9263 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
81 1.8267 -0.5773 -1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
82 2.3349 0.3742 -0.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
83 0.9082 0.3792 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
84 0.4679 1.8098 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
85 0.1482 1.1942 -1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
86 0.3346 -0.1141 -1.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
87 0.1897 -0.2808 -3.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
88 -0.6902 -0.9567 -1.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
89 -1.0083 -2.2050 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
90 -0.3526 -3.1055 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
91 -0.9113 -4.3607 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
92 -2.1143 -4.7117 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
93 -2.7438 -3.7769 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
94 -2.2078 -2.5308 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
95 -2.6293 -1.4463 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
96 -3.7508 -1.1917 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
97 -4.9203 -2.0218 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
98 -5.7688 -1.2292 1.7724 N 0 0 0 0 0 0 0 0 0 0 0 0
99 -5.1668 0.0234 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
100 -5.5841 1.0093 2.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
101 -3.9011 0.0471 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
102 -2.9392 1.0256 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
103 -2.7268 2.2936 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
104 -3.4895 3.0964 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
105 -3.0265 4.3517 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
106 -1.8073 4.8132 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
107 -1.0660 3.9917 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
108 -1.4862 2.7404 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
109 -1.0618 1.7337 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
110 -1.8385 0.7055 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
111 -1.6775 -0.4938 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
112 3.0852 -0.6349 0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0
113 2.3996 -1.5680 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
114 4.4878 -0.5606 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
115 5.1199 -1.4019 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
116 5.2973 0.3878 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
117 6.6696 0.4012 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
118 7.4984 1.2792 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
119 6.9257 2.2495 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
120 5.5681 2.2548 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
121 4.7572 1.3708 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
122 1 2 1 0
123 3 2 1 1
124 3 4 1 0
125 4 5 1 0
126 6 5 1 1
127 6 7 1 0
128 7 8 1 0
129 3 8 1 0
130 8 9 1 6
131 8 10 1 0
132 10 11 1 0
133 11 12 2 0
134 12 13 1 0
135 13 14 2 0
136 14 15 1 0
137 15 16 2 0
138 11 16 1 0
139 16 17 1 0
140 17 18 1 0
141 18 19 1 0
142 19 20 1 0
143 20 21 1 0
144 21 22 2 0
145 21 23 1 0
146 18 23 2 0
147 23 24 1 0
148 24 25 1 0
149 25 26 2 0
150 26 27 1 0
151 27 28 2 0
152 28 29 1 0
153 29 30 2 0
154 25 30 1 0
155 30 31 1 0
156 6 31 1 0
157 31 32 1 0
158 24 32 2 0
159 32 33 1 0
160 10 33 1 0
161 17 33 2 0
162 4 34 1 1
163 34 35 1 0
164 34 36 1 0
165 36 37 2 0
166 36 38 1 0
167 38 39 2 0
168 39 40 1 0
169 40 41 2 0
170 41 42 1 0
171 42 43 2 0
172 38 43 1 0
173 M END
174 > <mr_id> (2)
175 8573
176
177 > <SMI> (2)
178 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
179
180 > <distance> (2)
181 0.76793205074712412
182
183 > <angle_0> (2)
184 43.461709967218574
185
186 > <angle_1> (2)
187 58.416832389485137
188
189 > <angle_2> (2)
190 45.192301906558903
191
192 $$$$
193
194 RDKit 3D
195
196 25 28 0 0 0 0 0 0 0 0999 V2000
197 -6.2521 3.5807 1.9138 Cl 0 0 0 0 0 0 0 0 0 0 0 0
198 -5.1544 2.4348 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
199 -5.4987 1.6525 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
200 -4.6399 0.7513 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
201 -3.3751 0.6114 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
202 -2.4394 -0.3050 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0
203 -1.1275 -0.4545 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
204 -0.7224 0.2416 1.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
205 0.4871 0.0944 1.5633 N 0 0 0 0 0 0 0 0 0 0 0 0
206 1.3897 -0.7568 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
207 2.7515 -0.9391 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
208 3.7206 -0.2263 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
209 4.0536 1.1038 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
210 4.9513 1.7642 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
211 5.5263 1.1406 -0.9223 N 0 0 0 0 0 0 0 0 0 0 0 0
212 5.2135 -0.1474 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
213 4.3215 -0.8363 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
214 1.0185 -1.5005 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
215 1.8995 -2.4024 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
216 1.4598 -3.1057 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
217 0.1976 -2.9460 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
218 -0.6671 -2.0593 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
219 -0.2543 -1.3445 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
220 -2.9931 1.3769 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
221 -3.8667 2.2716 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
222 1 2 1 0
223 2 3 2 0
224 3 4 1 0
225 4 5 2 0
226 5 6 1 0
227 6 7 1 0
228 7 8 2 0
229 8 9 1 0
230 9 10 2 0
231 10 11 1 0
232 11 12 1 0
233 12 13 2 0
234 13 14 1 0
235 14 15 2 0
236 15 16 1 0
237 16 17 2 0
238 12 17 1 0
239 10 18 1 0
240 18 19 2 0
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242 20 21 2 0
243 21 22 1 0
244 22 23 2 0
245 7 23 1 0
246 18 23 1 0
247 5 24 1 0
248 24 25 2 0
249 2 25 1 0
250 M END
251 > <mr_id> (3)
252 4027
253
254 > <SMI> (3)
255 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
256
257 > <distance> (3)
258 0.58370088842447876
259
260 > <angle_0> (3)
261 2.2531450545707035
262
263 $$$$
264
265 RDKit 3D
266
267 26 28 0 0 1 0 0 0 0 0999 V2000
268 -1.7300 -4.3360 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
269 -2.2218 -3.5931 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
270 -2.3027 -1.9935 1.5522 C 0 0 2 0 0 0 0 0 0 0 0 0
271 -3.3777 -2.1424 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
272 -3.2029 -3.2241 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
273 -0.9810 -1.9657 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
274 -0.6948 -0.6849 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
275 0.4146 -0.4808 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
276 0.7110 0.7322 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
277 1.8493 1.0018 -1.8855 N 0 0 0 0 0 0 0 0 0 0 0 0
278 2.7901 -0.0107 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
279 3.4006 -0.5780 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
280 4.5330 0.0615 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
281 5.1524 -0.4030 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
282 4.6807 -1.5140 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
283 3.5609 -2.1515 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
284 2.9322 -1.6786 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
285 -0.1274 1.7937 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
286 -0.0999 3.0960 -1.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
287 -1.1762 3.6883 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
288 -1.8808 2.7777 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
289 -3.0946 3.0342 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
290 -3.2613 2.1193 1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
291 -3.1323 4.4779 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
292 -1.2588 1.6121 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
293 -1.4825 0.3614 0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
294 1 2 1 0
295 3 2 1 1
296 3 4 1 0
297 4 5 1 0
298 3 6 1 0
299 6 7 1 0
300 7 8 2 0
301 8 9 1 0
302 9 10 1 0
303 10 11 1 0
304 11 12 1 0
305 12 13 2 0
306 13 14 1 0
307 14 15 2 0
308 15 16 1 0
309 16 17 2 0
310 12 17 1 0
311 9 18 2 0
312 18 19 1 0
313 19 20 2 0
314 20 21 1 0
315 21 22 1 0
316 22 23 1 0
317 22 24 1 0
318 21 25 1 0
319 18 25 1 0
320 25 26 2 0
321 7 26 1 0
322 M END
323 > <mr_id> (4)
324 600
325
326 > <SMI> (4)
327 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
328
329 > <distance> (4)
330 0.74759135324209658
331
332 > <angle_0> (4)
333 10.042888520378078
334
335 > <angle_1> (4)
336 19.023862927683933
337
338 $$$$
339
340 RDKit 3D
341
342 25 28 0 0 0 0 0 0 0 0999 V2000
343 7.2342 -1.0108 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
344 5.8712 -0.8381 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
345 5.1600 -1.6856 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
346 3.8069 -1.5232 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
347 3.1013 -0.5053 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
348 3.7991 0.3494 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
349 5.1596 0.1869 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
350 1.6596 -0.3423 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
351 0.8892 0.6177 -0.7253 N 0 0 0 0 0 0 0 0 0 0 0 0
352 -0.3965 0.4755 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
353 -0.4078 -0.6054 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
354 0.8577 -1.0735 0.5756 N 0 0 0 0 0 0 0 0 0 0 0 0
355 -1.5670 -1.1413 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
356 -2.2880 -0.4446 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
357 -3.3609 -1.0421 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
358 -3.7438 -2.2897 2.4829 N 0 0 0 0 0 0 0 0 0 0 0 0
359 -3.0617 -2.9860 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
360 -1.9762 -2.4224 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
361 -1.5420 1.3055 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
362 -1.5839 2.6496 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
363 -2.6710 3.4466 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
364 -3.7490 2.8919 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
365 -4.8208 3.6652 -1.6262 F 0 0 0 0 0 0 0 0 0 0 0 0
366 -3.7298 1.5560 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
367 -2.6406 0.7662 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
368 1 2 1 0
369 2 3 2 0
370 3 4 1 0
371 4 5 2 0
372 5 6 1 0
373 6 7 2 0
374 2 7 1 0
375 5 8 1 0
376 8 9 2 0
377 9 10 1 0
378 10 11 2 0
379 11 12 1 0
380 8 12 1 0
381 11 13 1 0
382 13 14 2 0
383 14 15 1 0
384 15 16 2 0
385 16 17 1 0
386 17 18 2 0
387 13 18 1 0
388 10 19 1 0
389 19 20 2 0
390 20 21 1 0
391 21 22 2 0
392 22 23 1 0
393 22 24 1 0
394 24 25 2 0
395 19 25 1 0
396 M END
397 > <mr_id> (5)
398 8393
399
400 > <SMI> (5)
401 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
402
403 > <distance> (5)
404 0.36276949330950536
405
406 > <angle_0> (5)
407 0.26236198151468437
408
409 > <angle_1> (5)
410 1.9554578756462346
411
412 $$$$
413
414 RDKit 3D
415
416 27 30 0 0 0 0 0 0 0 0999 V2000
417 7.6214 -1.2480 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
418 6.8649 -1.5320 0.5778 S 0 0 0 0 0 0 0 0 0 0 0 0
419 7.4383 -0.5936 1.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
420 5.1358 -1.1825 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
421 4.2088 -2.1441 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
422 2.8769 -1.8331 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
423 2.4450 -0.5451 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
424 3.3653 0.4141 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
425 4.7033 0.0866 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
426 1.0379 -0.2251 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
427 0.0379 -1.0544 -0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
428 -1.1276 -0.3577 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
429 -0.8338 0.9386 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
430 0.4933 0.9772 0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0
431 -1.7375 2.0639 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
432 -1.5993 3.1675 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
433 -2.4375 4.2707 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
434 -3.4203 4.2932 0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0
435 -3.5933 3.2464 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
436 -2.7585 2.1264 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
437 -2.4547 -0.8561 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
438 -3.2545 -0.4159 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
439 -4.5297 -0.9594 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
440 -5.0187 -1.9479 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
441 -6.2609 -2.4556 -1.1294 F 0 0 0 0 0 0 0 0 0 0 0 0
442 -4.2244 -2.3911 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
443 -2.9780 -1.8429 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
444 1 2 1 0
445 2 3 2 0
446 2 4 1 0
447 4 5 2 0
448 5 6 1 0
449 6 7 2 0
450 7 8 1 0
451 8 9 2 0
452 4 9 1 0
453 7 10 1 0
454 10 11 2 0
455 11 12 1 0
456 12 13 2 0
457 13 14 1 0
458 10 14 1 0
459 13 15 1 0
460 15 16 2 0
461 16 17 1 0
462 17 18 2 0
463 18 19 1 0
464 19 20 2 0
465 15 20 1 0
466 12 21 1 0
467 21 22 2 0
468 22 23 1 0
469 23 24 2 0
470 24 25 1 0
471 24 26 1 0
472 26 27 2 0
473 21 27 1 0
474 M END
475 > <mr_id> (6)
476 3250
477
478 > <SMI> (6)
479 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
480
481 > <distance> (6)
482 0.44015387715844556
483
484 > <angle_0> (6)
485 0.51200428702747158
486
487 > <angle_1> (6)
488 0.2869075908823483
489
490 $$$$
491
492 RDKit 3D
493
494 29 33 0 0 0 0 0 0 0 0999 V2000
495 7.2236 -3.0929 0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0
496 6.9275 -1.7559 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
497 7.8591 -0.9471 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
498 5.5502 -1.2766 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
499 4.5039 -2.1554 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
500 3.2055 -1.7130 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
501 2.8911 -0.4032 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
502 3.9663 0.4450 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
503 5.2791 0.0447 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
504 1.5068 0.0361 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
505 0.4451 -0.7499 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
506 -0.6790 -0.0376 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
507 -0.2821 1.2536 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
508 1.0630 1.2484 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0
509 -1.1970 2.3497 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
510 -2.1150 2.8393 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
511 -2.9646 3.8721 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
512 -2.9213 4.4625 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
513 -2.0029 3.9639 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
514 -1.1837 2.9473 -1.9162 N 0 0 0 0 0 0 0 0 0 0 0 0
515 -2.0754 -0.4712 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
516 -2.9340 -0.4173 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
517 -4.2442 -0.8217 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
518 -4.7511 -1.3058 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
519 -5.9848 -1.7834 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
520 -5.9046 -2.3050 1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
521 -4.6393 -1.8923 2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
522 -3.9340 -1.3738 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
523 -2.6081 -0.9604 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
524 1 2 1 0
525 2 3 2 0
526 2 4 1 0
527 4 5 2 0
528 5 6 1 0
529 6 7 2 0
530 7 8 1 0
531 8 9 2 0
532 4 9 1 0
533 7 10 1 0
534 10 11 2 0
535 11 12 1 0
536 12 13 2 0
537 13 14 1 0
538 10 14 1 0
539 13 15 1 0
540 15 16 2 0
541 16 17 1 0
542 17 18 2 0
543 18 19 1 0
544 19 20 2 0
545 15 20 1 0
546 12 21 1 0
547 21 22 2 0
548 22 23 1 0
549 23 24 2 0
550 24 25 1 0
551 25 26 1 0
552 26 27 1 0
553 27 28 1 0
554 24 28 1 0
555 28 29 2 0
556 21 29 1 0
557 M END
558 > <mr_id> (7)
559 4347423
560
561 > <SMI> (7)
562 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
563
564 > <distance> (7)
565 0.44548408535115602
566
567 > <angle_0> (7)
568 0.59507861077382895
569
570 $$$$
571
572 RDKit 3D
573
574 32 34 0 0 0 0 0 0 0 0999 V2000
575 -10.5058 -1.1851 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
576 -9.1037 -0.7962 -0.2735 N 0 0 0 0 0 0 0 0 0 0 0 0
577 -8.5424 -0.1936 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
578 -9.3007 -0.0031 1.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
579 -7.1460 0.1950 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
580 -6.2799 -0.0029 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
581 -4.9532 0.3640 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
582 -4.1046 0.1604 -1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
583 -2.7634 0.5137 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
584 -2.3479 1.7633 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
585 -1.0207 2.1383 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
586 -0.0366 1.2687 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
587 1.3273 1.5887 -1.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
588 2.2908 0.6483 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
589 1.8628 -0.4770 -0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
590 3.6762 0.8935 -0.5122 N 0 0 0 0 0 0 0 0 0 0 0 0
591 4.6069 -0.0956 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
592 4.2144 -1.3467 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
593 5.2014 -2.2085 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
594 6.5335 -1.8824 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
595 7.7742 -2.9804 1.3567 Cl 0 0 0 0 0 0 0 0 0 0 0 0
596 6.9154 -0.6081 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
597 5.9381 0.2641 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
598 8.3430 -0.2016 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
599 8.4483 1.0763 -0.0460 F 0 0 0 0 0 0 0 0 0 0 0 0
600 8.7565 -0.2595 1.7360 F 0 0 0 0 0 0 0 0 0 0 0 0
601 9.0304 -1.1121 -0.3689 F 0 0 0 0 0 0 0 0 0 0 0 0
602 -0.4438 0.0161 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
603 -1.7730 -0.3601 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
604 -4.5114 0.9387 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
605 -5.3973 1.1301 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
606 -6.6890 0.7537 2.0863 N 0 0 0 0 0 0 0 0 0 0 0 0
607 1 2 1 0
608 2 3 1 0
609 3 4 2 0
610 3 5 1 0
611 5 6 2 0
612 6 7 1 0
613 7 8 1 0
614 8 9 1 0
615 9 10 2 0
616 10 11 1 0
617 11 12 2 0
618 12 13 1 0
619 13 14 1 0
620 14 15 2 0
621 14 16 1 0
622 16 17 1 0
623 17 18 2 0
624 18 19 1 0
625 19 20 2 0
626 20 21 1 0
627 20 22 1 0
628 22 23 2 0
629 17 23 1 0
630 22 24 1 0
631 24 25 1 0
632 24 26 1 0
633 24 27 1 0
634 12 28 1 0
635 28 29 2 0
636 9 29 1 0
637 7 30 2 0
638 30 31 1 0
639 31 32 2 0
640 5 32 1 0
641 M END
642 > <mr_id> (8)
643 4255941
644
645 > <SMI> (8)
646 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
647
648 > <distance> (8)
649 0.64068220573524282
650
651 > <angle_0> (8)
652 19.860582309979854
653
654 > <angle_1> (8)
655 11.426028668471863
656
657 > <angle_2> (8)
658 18.424772272528678
659
660 $$$$
661
662 RDKit 3D
663
664 35 42 0 0 1 0 0 0 0 0999 V2000
665 4.4913 1.1417 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
666 4.1118 -0.2187 2.2907 N 0 0 0 0 0 0 0 0 0 0 0 0
667 3.8349 -0.0299 0.7618 C 0 0 2 0 0 0 0 0 0 0 0 0
668 2.6012 1.0179 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
669 2.2533 1.4618 -0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
670 2.3708 0.1393 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
671 2.1109 -0.9625 -0.6475 C 0 0 1 0 0 0 0 0 0 0 0 0
672 2.7939 -1.9535 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
673 2.8958 -1.4584 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0
674 1.9022 -1.1030 1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
675 1.0114 -2.0342 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
676 0.7555 -1.4476 -0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
677 0.2513 -2.6701 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
678 0.9257 -3.8554 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
679 0.1489 -4.9973 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
680 -1.2260 -5.0124 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
681 -1.8833 -3.7826 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
682 -1.1198 -2.6620 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
683 -1.4347 -1.3274 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
684 -2.6234 -0.6357 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
685 -3.9881 -1.2011 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
686 -4.8035 -0.0252 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
687 -4.0129 1.1495 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
688 -4.4022 2.3279 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
689 -2.6360 0.7303 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
690 -1.4834 1.4827 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
691 -1.1388 2.8099 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
692 -1.8930 3.9510 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
693 -1.2269 5.1444 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
694 0.1321 5.2490 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
695 0.8616 4.0807 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
696 0.2384 2.8667 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
697 0.7326 1.6201 -0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0
698 -0.2849 0.7872 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
699 -0.2669 -0.5834 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
700 1 2 1 0
701 3 2 1 1
702 3 4 1 0
703 5 4 1 1
704 5 6 1 0
705 6 7 1 0
706 7 8 1 6
707 7 9 1 0
708 3 9 1 0
709 9 10 1 1
710 10 11 1 0
711 7 12 1 0
712 12 13 1 0
713 13 14 2 0
714 14 15 1 0
715 15 16 2 0
716 16 17 1 0
717 17 18 2 0
718 13 18 1 0
719 18 19 1 0
720 19 20 1 0
721 20 21 1 0
722 21 22 1 0
723 22 23 1 0
724 23 24 2 0
725 23 25 1 0
726 20 25 2 0
727 25 26 1 0
728 26 27 1 0
729 27 28 2 0
730 28 29 1 0
731 29 30 2 0
732 30 31 1 0
733 31 32 2 0
734 27 32 1 0
735 32 33 1 0
736 5 33 1 0
737 33 34 1 0
738 26 34 2 0
739 34 35 1 0
740 12 35 1 0
741 19 35 2 0
742 M END
743 > <mr_id> (9)
744 66
745
746 > <SMI> (9)
747 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
748
749 > <distance> (9)
750 0.62470616013291624
751
752 > <angle_0> (9)
753 78.987353930070725
754
755 > <angle_1> (9)
756 35.42044829275806
757
758 > <angle_2> (9)
759 43.116370193228995
760
761 $$$$
762
763 RDKit 3D
764
765 32 35 0 0 1 0 0 0 0 0999 V2000
766 0.0965 -3.4005 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
767 -0.3677 -2.1575 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
768 -1.5674 -1.5576 -1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
769 -1.6994 -0.4644 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
770 -2.7461 0.5083 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
771 -3.9922 0.1561 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
772 -4.5172 -1.1938 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
773 -3.9002 -2.2840 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
774 -5.9427 -1.0560 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
775 -6.3017 0.3006 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
776 -7.5463 0.8903 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
777 -7.5659 2.2657 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
778 -6.4283 3.0364 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
779 -6.4461 4.3896 0.4675 F 0 0 0 0 0 0 0 0 0 0 0 0
780 -5.2158 2.4045 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
781 -5.1683 1.0420 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
782 -0.4875 -0.3851 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
783 -0.1108 0.6623 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
784 0.3123 -1.4234 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
785 1.6479 -1.7211 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
786 2.2546 -2.7427 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
787 2.2844 -0.8378 1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
788 3.5834 -1.1161 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
789 4.6159 -1.1997 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0
790 5.8058 -1.4988 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
791 4.9215 0.4049 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
792 6.2169 0.4605 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
793 7.3112 -0.0324 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
794 8.6053 0.6976 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
795 8.3185 2.0444 0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
796 7.5119 2.4107 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
797 6.5175 1.3969 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
798 1 2 1 0
799 2 3 1 0
800 3 4 1 0
801 4 5 1 0
802 5 6 2 0
803 6 7 1 0
804 7 8 2 0
805 7 9 1 0
806 9 10 1 0
807 10 11 2 0
808 11 12 1 0
809 12 13 2 0
810 13 14 1 0
811 13 15 1 0
812 15 16 2 0
813 6 16 1 0
814 10 16 1 0
815 4 17 2 0
816 17 18 1 0
817 17 19 1 0
818 2 19 2 0
819 19 20 1 0
820 20 21 2 0
821 20 22 1 0
822 22 23 1 0
823 23 24 1 0
824 24 25 1 1
825 24 26 1 0
826 26 27 1 0
827 27 28 1 0
828 28 29 1 0
829 29 30 1 0
830 30 31 1 0
831 31 32 1 0
832 27 32 1 0
833 M END
834 > <mr_id> (10)
835 4362206
836
837 > <SMI> (10)
838 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
839
840 > <distance> (10)
841 0.49804240734904653
842
843 > <angle_0> (10)
844 25.91938884814833
845
846 > <angle_1> (10)
847 2.2290500570575404
848
849 > <angle_2> (10)
850 39.060711814106561
851
852 > <angle_3> (10)
853 35.611473305570861
854
855 $$$$
856
857 RDKit 3D
858
859 33 37 0 0 0 0 0 0 0 0999 V2000
860 -4.3520 -6.1191 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
861 -4.8275 -5.0979 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
862 -5.4171 -3.9764 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
863 -4.4119 -2.9708 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
864 -3.3406 -2.7405 -0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
865 -2.7808 -3.8624 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
866 -3.8910 -4.7187 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
867 -2.7868 -1.4444 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
868 -3.2646 -0.3114 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
869 -2.7327 0.9383 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
870 -3.2741 2.0421 -1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
871 -2.7866 3.3750 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
872 -1.7743 3.8183 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
873 -1.6820 5.1811 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
874 -0.7527 6.1568 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
875 -2.6021 5.5571 -1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0
876 -3.2498 4.4681 -1.5148 N 0 0 0 0 0 0 0 0 0 0 0 0
877 -1.7278 1.0202 0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0
878 -1.2366 -0.0485 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
879 0.1008 0.0645 2.3477 S 0 0 0 0 0 0 0 0 0 0 0 0
880 1.6680 -0.1280 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
881 2.3150 0.9712 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
882 3.5141 0.8147 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
883 4.0603 -0.4469 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
884 5.2999 -0.6571 -0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0
885 6.0816 0.3786 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
886 5.6519 1.5489 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
887 7.3729 0.0509 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
888 8.4619 -0.6108 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
889 8.5268 0.9333 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
890 3.4068 -1.5561 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
891 2.2109 -1.3729 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
892 -1.7800 -1.2570 0.9149 N 0 0 0 0 0 0 0 0 0 0 0 0
893 1 2 1 0
894 2 3 1 0
895 3 4 1 0
896 4 5 1 0
897 5 6 1 0
898 6 7 1 0
899 2 7 1 0
900 5 8 1 0
901 8 9 2 0
902 9 10 1 0
903 10 11 1 0
904 11 12 1 0
905 12 13 2 0
906 13 14 1 0
907 14 15 1 0
908 14 16 2 0
909 16 17 1 0
910 12 17 1 0
911 10 18 2 0
912 18 19 1 0
913 19 20 1 0
914 20 21 1 0
915 21 22 2 0
916 22 23 1 0
917 23 24 2 0
918 24 25 1 0
919 25 26 1 0
920 26 27 2 0
921 26 28 1 0
922 28 29 1 0
923 29 30 1 0
924 28 30 1 0
925 24 31 1 0
926 31 32 2 0
927 21 32 1 0
928 19 33 2 0
929 8 33 1 0
930 M END
931 > <mr_id> (11)
932 4270681
933
934 > <SMI> (11)
935 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
936
937 > <distance> (11)
938 0.80472147455427601
939
940 > <angle_0> (11)
941 44.27232290027743
942
943 > <angle_1> (11)
944 31.380692486203891
945
946 $$$$
947
948 RDKit 3D
949
950 28 31 0 0 0 0 0 0 0 0999 V2000
951 7.2745 1.2286 -0.8481 F 0 0 0 0 0 0 0 0 0 0 0 0
952 6.1924 0.6554 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
953 4.8981 0.9322 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
954 3.8109 0.3362 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
955 3.9777 -0.5696 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
956 2.5832 -1.3491 1.7905 S 0 0 0 0 0 0 0 0 0 0 0 0
957 1.0575 -0.7860 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
958 -0.1677 -1.2391 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
959 -1.3421 -0.7752 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
960 -1.1844 0.1419 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
961 -2.3574 0.6011 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
962 -3.6709 0.1491 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
963 -4.3823 0.7950 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
964 -3.6825 2.2113 1.4717 Cl 0 0 0 0 0 0 0 0 0 0 0 0
965 -5.6280 0.3728 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
966 -6.1945 -0.7382 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
967 -5.4850 -1.3791 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
968 -4.2439 -0.9655 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
969 -3.3576 -1.7886 -2.1260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
970 -2.2044 1.5153 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
971 -3.2284 1.9469 -2.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
972 -0.9896 1.9333 -2.1469 N 0 0 0 0 0 0 0 0 0 0 0 0
973 0.1127 1.4534 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
974 0.0155 0.5669 -0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
975 1.1270 0.1032 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
976 5.2739 -0.8392 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
977 5.4354 -1.7338 2.3993 F 0 0 0 0 0 0 0 0 0 0 0 0
978 6.3600 -0.2451 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
979 1 2 1 0
980 2 3 2 0
981 3 4 1 0
982 4 5 2 0
983 5 6 1 0
984 6 7 1 0
985 7 8 1 0
986 8 9 2 0
987 9 10 1 0
988 10 11 2 0
989 11 12 1 0
990 12 13 2 0
991 13 14 1 0
992 13 15 1 0
993 15 16 2 0
994 16 17 1 0
995 17 18 2 0
996 12 18 1 0
997 18 19 1 0
998 11 20 1 0
999 20 21 2 0
1000 20 22 1 0
1001 22 23 2 0
1002 23 24 1 0
1003 10 24 1 0
1004 24 25 1 0
1005 7 25 2 0
1006 5 26 1 0
1007 26 27 1 0
1008 26 28 2 0
1009 2 28 1 0
1010 M END
1011 > <mr_id> (12)
1012 13932
1013
1014 > <SMI> (12)
1015 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
1016
1017 > <distance> (12)
1018 0.36709051662498132
1019
1020 > <angle_0> (12)
1021 0.026293595667783838
1022
1023 > <angle_1> (12)
1024 61.267179410586607
1025
1026 > <angle_2> (12)
1027 58.240443968469599
1028
1029 > <angle_3> (12)
1030 0.0096288941123059621
1031
1032 $$$$
1033
1034 RDKit 3D
1035
1036 30 33 0 0 0 0 0 0 0 0999 V2000
1037 -0.4703 3.2323 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1038 -1.4005 2.2730 -1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
1039 -0.8898 1.1139 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
1040 0.4684 0.8735 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
1041 0.9294 -0.3028 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
1042 2.2914 -0.5036 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
1043 3.1609 0.4995 -0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0
1044 4.5627 0.2659 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
1045 5.0870 -0.8911 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1046 6.4492 -1.0955 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
1047 7.3405 -0.1612 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
1048 9.2354 -0.4270 0.1529 Br 0 0 0 0 0 0 0 0 0 0 0 0
1049 6.8201 0.9885 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
1050 5.4597 1.2027 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
1051 4.9334 2.3308 -1.1538 F 0 0 0 0 0 0 0 0 0 0 0 0
1052 2.7548 -1.6487 0.8557 N 0 0 0 0 0 0 0 0 0 0 0 0
1053 1.9060 -2.5781 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1054 0.5809 -2.3576 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
1055 0.0431 -1.2573 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
1056 -1.2942 -1.0158 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
1057 -1.7719 0.1495 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1058 -3.1280 0.4166 -0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
1059 -4.0376 -0.5427 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1060 -5.4635 -0.1361 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1061 -5.8294 0.0799 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1062 -7.1959 0.6832 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
1063 -8.0860 0.3228 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0
1064 -8.2534 1.3869 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
1065 -7.7704 -0.9388 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1066 -6.4318 -1.0168 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
1067 1 2 1 0
1068 2 3 1 0
1069 3 4 2 0
1070 4 5 1 0
1071 5 6 2 0
1072 6 7 1 0
1073 7 8 1 0
1074 8 9 2 0
1075 9 10 1 0
1076 10 11 2 0
1077 11 12 1 0
1078 11 13 1 0
1079 13 14 2 0
1080 8 14 1 0
1081 14 15 1 0
1082 6 16 1 0
1083 16 17 2 0
1084 17 18 1 0
1085 18 19 2 0
1086 5 19 1 0
1087 19 20 1 0
1088 20 21 2 0
1089 3 21 1 0
1090 21 22 1 0
1091 22 23 1 0
1092 23 24 1 0
1093 24 25 1 0
1094 25 26 1 0
1095 26 27 1 0
1096 27 28 1 0
1097 27 29 1 0
1098 29 30 1 0
1099 24 30 1 0
1100 M END
1101 > <mr_id> (13)
1102 13669
1103
1104 > <SMI> (13)
1105 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
1106
1107 > <distance> (13)
1108 0.17066276246947323
1109
1110 > <angle_0> (13)
1111 5.4170053269775131
1112
1113 > <angle_1> (13)
1114 2.4967090719408764
1115
1116 > <angle_2> (13)
1117 5.4093642609558881
1118
1119 > <angle_3> (13)
1120 72.826054751973302
1121
1122 $$$$
1123
1124 RDKit 3D
1125
1126 28 31 0 0 0 0 0 0 0 0999 V2000
1127 4.7682 3.4427 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
1128 5.2464 2.1706 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
1129 6.5941 1.9722 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
1130 7.0790 0.7883 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
1131 6.1990 -0.2155 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1132 6.7362 -1.3358 -0.7733 F 0 0 0 0 0 0 0 0 0 0 0 0
1133 4.8498 -0.0229 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1134 3.9646 -1.0581 -0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0
1135 2.5642 -0.9122 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1136 2.1479 0.1583 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
1137 1.6102 -1.8866 -0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0
1138 0.2213 -1.6367 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
1139 -0.7446 -2.5485 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
1140 -2.0795 -2.2638 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
1141 -2.4979 -1.0651 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 -1.5209 -0.1567 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
1143 -0.1905 -0.4416 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 -3.9320 -0.8094 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 -4.7094 -1.7373 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 -6.0182 -1.5042 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 -6.6250 -0.3391 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
1148 -5.8349 0.6025 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 -6.0910 1.8077 -0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
1150 -5.0042 2.3224 -0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0
1151 -3.9760 1.4513 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
1152 -2.6582 1.7048 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
1153 -4.4856 0.3636 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
1154 4.3872 1.1492 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
1155 1 2 1 0
1156 2 3 2 0
1157 3 4 1 0
1158 4 5 2 0
1159 5 6 1 0
1160 5 7 1 0
1161 7 8 1 0
1162 8 9 1 0
1163 9 10 2 0
1164 9 11 1 0
1165 11 12 1 0
1166 12 13 2 0
1167 13 14 1 0
1168 14 15 2 0
1169 15 16 1 0
1170 16 17 2 0
1171 12 17 1 0
1172 15 18 1 0
1173 18 19 2 0
1174 19 20 1 0
1175 20 21 2 0
1176 21 22 1 0
1177 22 23 1 0
1178 23 24 1 0
1179 24 25 2 0
1180 25 26 1 0
1181 25 27 1 0
1182 18 27 1 0
1183 22 27 2 0
1184 7 28 2 0
1185 2 28 1 0
1186 M END
1187 > <mr_id> (14)
1188 4343227
1189
1190 > <SMI> (14)
1191 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1
1192
1193 > <distance> (14)
1194 0.51920716265309841
1195
1196 > <angle_0> (14)
1197 21.545141533927886
1198
1199 > <angle_1> (14)
1200 21.192440058012373
1201
1202 > <angle_2> (14)
1203 20.336466210973715
1204
1205 $$$$
1206
1207 RDKit 3D
1208
1209 28 31 0 0 0 0 0 0 0 0999 V2000
1210 6.4585 -0.0450 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
1211 6.2419 -0.6842 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1212 7.4559 -0.5855 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
1213 5.8245 -2.1262 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
1214 4.3897 -1.9503 1.6860 N 0 0 0 0 0 0 0 0 0 0 0 0
1215 3.9149 -0.8693 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
1216 2.6610 -0.5249 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
1217 2.4946 0.5832 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
1218 1.2498 1.0136 -0.9367 N 0 0 0 0 0 0 0 0 0 0 0 0
1219 0.0280 0.3595 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1220 0.0154 -0.6830 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
1221 -1.2406 0.8128 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
1222 -1.3417 1.9431 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
1223 -2.5388 2.3773 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
1224 -3.6644 1.6512 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
1225 -3.5792 0.5594 -1.5848 N 0 0 0 0 0 0 0 0 0 0 0 0
1226 -2.4277 0.1128 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
1227 -2.3822 -1.0461 -0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
1228 -3.5913 -1.7893 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1229 -4.6176 -0.9823 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
1230 -5.6323 -0.3166 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
1231 -6.5720 0.4230 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
1232 -6.5287 0.5208 2.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
1233 -5.5394 -0.1298 2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
1234 -4.5812 -0.8763 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
1235 3.6063 1.3443 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
1236 4.8698 1.0161 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 5.0269 -0.1084 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 1 2 1 0
1239 2 3 1 0
1240 2 4 1 0
1241 4 5 1 0
1242 5 6 1 0
1243 6 7 2 0
1244 7 8 1 0
1245 8 9 1 0
1246 9 10 1 0
1247 10 11 2 0
1248 10 12 1 0
1249 12 13 2 0
1250 13 14 1 0
1251 14 15 2 0
1252 15 16 1 0
1253 16 17 2 0
1254 12 17 1 0
1255 17 18 1 0
1256 18 19 1 0
1257 19 20 1 0
1258 20 21 2 0
1259 21 22 1 0
1260 22 23 2 0
1261 23 24 1 0
1262 24 25 2 0
1263 20 25 1 0
1264 8 26 2 0
1265 26 27 1 0
1266 27 28 2 0
1267 6 28 1 0
1268 2 28 1 0
1269 M END
1270 > <mr_id> (15)
1271 4309480
1272
1273 > <SMI> (15)
1274 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21
1275
1276 > <distance> (15)
1277 0.58218233257564955
1278
1279 > <angle_0> (15)
1280 61.899512816329789
1281
1282 > <angle_1> (15)
1283 15.760274654858145
1284
1285 $$$$
1286
1287 RDKit 3D
1288
1289 38 41 0 0 0 0 0 0 0 0999 V2000
1290 -10.6197 0.2768 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 -9.5902 0.4974 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 -8.3449 -0.0735 -2.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
1293 -7.2794 0.0803 -3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 -6.1080 -0.7662 -2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
1295 -6.3599 -1.3297 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
1296 -5.1510 -1.9324 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 -4.0594 -0.9354 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
1298 -4.2676 0.3776 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
1299 -3.2165 1.2679 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 -1.9956 0.8706 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
1301 -0.9817 1.8611 -0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0
1302 0.3261 1.5443 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
1303 0.5261 0.3552 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
1304 1.3497 2.5256 0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0
1305 2.6482 2.1604 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
1306 3.6632 3.0463 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
1307 4.9056 2.6945 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1308 5.1444 1.3835 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
1309 6.4002 1.0627 2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
1310 7.3845 0.6517 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
1311 7.4083 -0.6785 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
1312 8.3597 -1.1487 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
1313 8.3733 -2.5206 -0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
1314 7.3945 -3.4273 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
1315 9.2621 -0.2743 -0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
1316 9.2052 1.0058 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1317 8.2948 1.4909 0.9782 N 0 0 0 0 0 0 0 0 0 0 0 0
1318 4.1177 0.4738 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
1319 2.8688 0.8496 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
1320 -1.8415 -0.4496 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
1321 -2.8552 -1.3854 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1322 -2.6683 -2.8102 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
1323 -3.5521 -3.1881 1.2815 F 0 0 0 0 0 0 0 0 0 0 0 0
1324 -1.3917 -2.9317 0.8366 F 0 0 0 0 0 0 0 0 0 0 0 0
1325 -2.7423 -3.6069 -0.8173 F 0 0 0 0 0 0 0 0 0 0 0 0
1326 -6.7204 -0.2626 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
1327 -7.8867 0.5545 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
1328 1 2 1 0
1329 2 3 1 0
1330 3 4 1 0
1331 4 5 1 0
1332 5 6 1 0
1333 6 7 1 0
1334 7 8 1 0
1335 8 9 2 0
1336 9 10 1 0
1337 10 11 2 0
1338 11 12 1 0
1339 12 13 1 0
1340 13 14 2 0
1341 13 15 1 0
1342 15 16 1 0
1343 16 17 2 0
1344 17 18 1 0
1345 18 19 2 0
1346 19 20 1 0
1347 20 21 1 0
1348 21 22 2 0
1349 22 23 1 0
1350 23 24 1 0
1351 24 25 1 0
1352 23 26 2 0
1353 26 27 1 0
1354 27 28 2 0
1355 21 28 1 0
1356 19 29 1 0
1357 29 30 2 0
1358 16 30 1 0
1359 11 31 1 0
1360 31 32 2 0
1361 8 32 1 0
1362 32 33 1 0
1363 33 34 1 0
1364 33 35 1 0
1365 33 36 1 0
1366 6 37 1 0
1367 37 38 1 0
1368 3 38 1 0
1369 M END
1370 > <mr_id> (16)
1371 4210240
1372
1373 > <SMI> (16)
1374 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
1375
1376 > <distance> (16)
1377 0.66650507379576762
1378
1379 > <angle_0> (16)
1380 18.072995399199147
1381
1382 > <angle_1> (16)
1383 4.3817073928959456
1384
1385 > <angle_2> (16)
1386 32.3858051930263
1387
1388 $$$$
1389
1390 RDKit 3D
1391
1392 37 40 0 0 0 0 0 0 0 0999 V2000
1393 -7.6084 0.3077 4.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
1394 -7.8503 0.9312 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
1395 -7.6412 -0.0352 2.4390 N 0 0 0 0 0 0 0 0 0 0 0 0
1396 -8.5572 -1.0395 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
1397 -8.5270 -2.2035 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
1398 -7.5069 -3.1052 1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
1399 -6.2948 -0.2679 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
1400 -6.1029 -1.0901 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
1401 -6.7286 -0.3771 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
1402 -6.1105 0.8733 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
1403 -4.7525 0.9713 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
1404 -3.9213 -0.1233 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
1405 -2.5696 -0.0189 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1406 -2.0065 1.2442 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
1407 -0.6710 1.4125 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
1408 0.1619 0.2770 -1.5282 N 0 0 0 0 0 0 0 0 0 0 0 0
1409 1.5618 0.3947 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
1410 2.4721 -0.6082 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
1411 3.7048 -0.0180 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1412 5.0016 -0.6611 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1413 5.7923 -0.8551 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
1414 5.3649 -0.4882 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
1415 7.0661 -1.4732 -1.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
1416 7.9080 -1.7079 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
1417 9.1404 -2.3142 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
1418 9.9680 -2.5484 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
1419 9.5183 -2.1503 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
1420 8.3008 -1.5428 2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1421 7.9588 -1.1916 3.4678 F 0 0 0 0 0 0 0 0 0 0 0 0
1422 7.5041 -1.3278 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
1423 3.5010 1.3189 -2.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
1424 2.2246 1.5422 -1.9795 N 0 0 0 0 0 0 0 0 0 0 0 0
1425 -0.1385 2.6335 -1.5788 N 0 0 0 0 0 0 0 0 0 0 0 0
1426 -0.9477 3.7028 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
1427 -2.2588 3.6017 -1.2308 N 0 0 0 0 0 0 0 0 0 0 0 0
1428 -2.8069 2.3769 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1429 -4.1488 2.2042 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
1430 1 2 1 0
1431 2 3 1 0
1432 3 4 1 0
1433 4 5 1 0
1434 5 6 1 0
1435 3 7 1 0
1436 7 8 1 0
1437 8 9 1 0
1438 9 10 1 0
1439 10 11 1 0
1440 11 12 2 0
1441 12 13 1 0
1442 13 14 2 0
1443 14 15 1 0
1444 15 16 1 0
1445 16 17 1 0
1446 17 18 1 0
1447 18 19 2 0
1448 19 20 1 0
1449 20 21 1 0
1450 21 22 2 0
1451 21 23 1 0
1452 23 24 1 0
1453 24 25 2 0
1454 25 26 1 0
1455 26 27 2 0
1456 27 28 1 0
1457 28 29 1 0
1458 28 30 2 0
1459 24 30 1 0
1460 19 31 1 0
1461 31 32 1 0
1462 17 32 2 0
1463 15 33 2 0
1464 33 34 1 0
1465 34 35 2 0
1466 35 36 1 0
1467 14 36 1 0
1468 36 37 2 0
1469 11 37 1 0
1470 M END
1471 > <mr_id> (17)
1472 4345887
1473
1474 > <SMI> (17)
1475 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
1476
1477 > <distance> (17)
1478 0.93253810615431909
1479
1480 > <angle_0> (17)
1481 3.8223282038632682
1482
1483 > <angle_1> (17)
1484 51.323343558914836
1485
1486 $$$$
1487
1488 RDKit 3D
1489
1490 39 43 0 0 0 0 0 0 0 0999 V2000
1491 -2.2218 5.2428 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
1492 -2.8427 3.9077 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
1493 -3.1093 3.1890 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1494 -3.6901 1.9465 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
1495 -4.0155 1.3795 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
1496 -3.7563 2.0771 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
1497 -3.1778 3.3174 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
1498 -4.6446 0.1074 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
1499 -5.9984 0.0027 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
1500 -6.3717 -1.2745 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
1501 -5.2258 -2.0087 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1502 -4.1201 -1.1127 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1503 -2.8268 -1.6393 -0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
1504 -1.5844 -1.0555 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
1505 -1.5001 0.1789 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
1506 -0.3703 -1.8445 -0.4195 N 0 0 0 0 0 0 0 0 0 0 0 0
1507 0.8507 -1.1707 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
1508 0.8950 0.1761 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1509 2.0966 0.8625 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1510 3.2591 0.1367 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1511 4.4612 0.8044 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
1512 4.5208 2.1895 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
1513 6.0025 2.5427 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1514 6.7164 1.7883 1.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
1515 6.7594 0.3777 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
1516 7.4517 -0.3375 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
1517 8.7854 0.1172 2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
1518 9.0278 1.1463 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
1519 8.0465 2.2775 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
1520 3.2198 -1.2352 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
1521 4.3643 -1.9527 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1522 4.3302 -3.3087 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
1523 3.1182 -3.9621 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
1524 1.9664 -3.2433 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1525 2.0084 -1.8763 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
1526 -7.7841 -1.8131 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1527 -7.7608 -2.7923 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
1528 -8.2073 -2.4951 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1529 -8.6729 -0.6457 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
1530 1 2 1 0
1531 2 3 2 0
1532 3 4 1 0
1533 4 5 2 0
1534 5 6 1 0
1535 6 7 2 0
1536 2 7 1 0
1537 5 8 1 0
1538 8 9 1 0
1539 9 10 2 0
1540 10 11 1 0
1541 11 12 2 0
1542 8 12 1 0
1543 12 13 1 0
1544 13 14 1 0
1545 14 15 2 0
1546 14 16 1 0
1547 16 17 1 0
1548 17 18 2 0
1549 18 19 1 0
1550 19 20 2 0
1551 20 21 1 0
1552 21 22 1 0
1553 22 23 1 0
1554 23 24 1 0
1555 24 25 1 0
1556 25 26 1 0
1557 26 27 1 0
1558 27 28 1 0
1559 28 29 1 0
1560 24 29 1 0
1561 20 30 1 0
1562 30 31 2 0
1563 31 32 1 0
1564 32 33 2 0
1565 33 34 1 0
1566 34 35 2 0
1567 17 35 1 0
1568 30 35 1 0
1569 10 36 1 0
1570 36 37 1 0
1571 36 38 1 0
1572 36 39 1 0
1573 M END
1574 > <mr_id> (18)
1575 7815
1576
1577 > <SMI> (18)
1578 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
1579
1580 > <distance> (18)
1581 0.60355986203865297
1582
1583 > <angle_0> (18)
1584 16.117188879990671
1585
1586 > <angle_1> (18)
1587 11.703219493945408
1588
1589 $$$$
1590
1591 RDKit 3D
1592
1593 25 27 0 0 0 0 0 0 0 0999 V2000
1594 5.0668 1.8512 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1595 5.5659 1.7499 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
1596 5.6616 3.1008 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
1597 6.9140 1.0322 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
1598 4.6033 0.9009 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1599 3.6964 1.2133 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
1600 3.0570 0.0479 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
1601 3.5687 -0.9277 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
1602 3.2989 -2.3830 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
1603 2.0165 -2.8315 0.6705 S 0 0 0 0 0 0 0 0 0 0 0 0
1604 0.3620 -2.3831 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1605 -0.5103 -3.2089 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
1606 -1.6585 -2.7355 -0.8599 N 0 0 0 0 0 0 0 0 0 0 0 0
1607 -2.0057 -1.5125 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
1608 -3.2696 -0.9590 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
1609 -3.6687 0.3374 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1610 -2.8445 1.0588 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
1611 -5.0259 0.8478 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
1612 -5.1821 2.2456 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1613 -5.3499 2.3914 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
1614 -6.2948 1.4560 1.7793 N 0 0 0 0 0 0 0 0 0 0 0 0
1615 -5.8338 0.1061 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
1616 -6.0585 -0.0254 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
1617 -0.6000 -0.9933 0.3278 S 0 0 0 0 0 0 0 0 0 0 0 0
1618 4.4913 -0.3793 0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
1619 1 2 1 0
1620 2 3 1 0
1621 2 4 1 0
1622 2 5 1 0
1623 5 6 2 0
1624 6 7 1 0
1625 7 8 2 0
1626 8 9 1 0
1627 9 10 1 0
1628 10 11 1 0
1629 11 12 2 0
1630 12 13 1 0
1631 13 14 2 0
1632 14 15 1 0
1633 15 16 1 0
1634 16 17 2 0
1635 16 18 1 0
1636 18 19 1 0
1637 19 20 1 0
1638 20 21 1 0
1639 21 22 1 0
1640 22 23 1 0
1641 18 23 1 0
1642 14 24 1 0
1643 11 24 1 0
1644 8 25 1 0
1645 5 25 1 0
1646 M END
1647 > <mr_id> (19)
1648 4209966
1649
1650 > <SMI> (19)
1651 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
1652
1653 > <distance> (19)
1654 0.64301296523438589
1655
1656 > <angle_0> (19)
1657 29.931911357367035
1658
1659 $$$$
1660
1661 RDKit 3D
1662
1663 29 33 0 0 0 0 0 0 0 0999 V2000
1664 8.3136 0.3653 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
1665 7.6888 -0.6370 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
1666 6.6743 -1.3054 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
1667 5.3720 -0.5089 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1668 4.9106 -0.4118 -0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0
1669 5.8621 -0.4114 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
1670 7.2432 -0.0105 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
1671 3.5346 -0.3185 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
1672 3.1222 -0.2278 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
1673 1.8086 -0.1345 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1674 0.8790 -0.1325 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
1675 -0.4600 -0.0543 -1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
1676 -0.9238 -0.0908 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
1677 0.1429 -0.1941 0.8794 N 0 0 0 0 0 0 0 0 0 0 0 0
1678 1.2584 -0.2212 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
1679 2.5775 -0.3139 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
1680 -2.3216 -0.0300 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1681 -3.3194 0.0738 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
1682 -3.0381 0.1270 -1.8525 N 0 0 0 0 0 0 0 0 0 0 0 0
1683 -4.6447 0.1302 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
1684 -5.6216 0.2346 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
1685 -5.3002 0.2807 -2.2912 F 0 0 0 0 0 0 0 0 0 0 0 0
1686 -6.9318 0.2920 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
1687 -7.2551 0.2450 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1688 -6.2557 0.1402 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
1689 -4.9416 0.0807 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
1690 -3.9348 -0.0206 2.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
1691 -2.6516 -0.0768 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
1692 -1.7876 -0.1722 2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
1693 1 2 1 0
1694 2 3 1 0
1695 3 4 1 0
1696 4 5 1 0
1697 5 6 1 0
1698 6 7 1 0
1699 2 7 1 0
1700 5 8 1 0
1701 8 9 2 0
1702 9 10 1 0
1703 10 11 2 0
1704 11 12 1 0
1705 12 13 2 0
1706 13 14 1 0
1707 14 15 1 0
1708 11 15 1 0
1709 15 16 2 0
1710 8 16 1 0
1711 13 17 1 0
1712 17 18 2 0
1713 18 19 1 0
1714 18 20 1 0
1715 20 21 2 0
1716 21 22 1 0
1717 21 23 1 0
1718 23 24 2 0
1719 24 25 1 0
1720 25 26 2 0
1721 20 26 1 0
1722 26 27 1 0
1723 27 28 1 0
1724 17 28 1 0
1725 28 29 2 0
1726 M END
1727 > <mr_id> (20)
1728 4362207
1729
1730 > <SMI> (20)
1731 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O
1732
1733 > <distance> (20)
1734 0.11152559517420758
1735
1736 > <angle_0> (20)
1737 49.911296910921052
1738
1739 > <angle_1> (20)
1740 2.0973740465872597
1741
1742 > <angle_2> (20)
1743 2.0587079370794452
1744
1745 $$$$
1746
1747 RDKit 3D
1748
1749 37 41 0 0 0 0 0 0 0 0999 V2000
1750 -2.0659 -3.0894 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
1751 -2.2508 -1.9509 1.9485 N 0 0 0 0 0 0 0 0 0 0 0 0
1752 -3.4261 -1.4886 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1753 -4.7212 -2.0245 1.8412 N 0 0 0 0 0 0 0 0 0 0 0 0
1754 -5.8372 -1.3256 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
1755 -6.3586 -0.2400 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
1756 -7.3780 0.4521 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
1757 -7.9086 0.1109 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1758 -7.3980 -0.9713 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1759 -6.3658 -1.6735 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1760 -9.0199 0.9512 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
1761 -10.1158 0.7155 0.4570 F 0 0 0 0 0 0 0 0 0 0 0 0
1762 -8.6442 2.2825 -0.1521 F 0 0 0 0 0 0 0 0 0 0 0 0
1763 -9.2622 0.6752 -1.6674 F 0 0 0 0 0 0 0 0 0 0 0 0
1764 -3.1737 -0.4141 0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
1765 -1.8600 -0.1856 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
1766 -1.0561 0.7652 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1767 0.2804 0.6961 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
1768 1.1881 1.6108 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
1769 2.5338 1.3584 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
1770 2.8030 1.4513 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1771 4.0923 1.2106 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
1772 5.0486 0.8993 0.8075 N 0 0 0 0 0 0 0 0 0 0 0 0
1773 4.8280 0.8018 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
1774 3.5357 1.0383 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1775 5.9111 0.3902 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
1776 5.9580 0.2506 -2.7414 N 0 0 0 0 0 0 0 0 0 0 0 0
1777 7.1710 -0.1372 -3.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1778 7.9556 -0.2564 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
1779 7.1465 0.0770 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
1780 9.3764 -0.6808 -1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
1781 10.1342 0.3373 -1.2847 F 0 0 0 0 0 0 0 0 0 0 0 0
1782 9.8604 -0.9869 -3.1488 F 0 0 0 0 0 0 0 0 0 0 0 0
1783 9.4007 -1.7701 -1.0531 F 0 0 0 0 0 0 0 0 0 0 0 0
1784 0.8186 -0.3050 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
1785 0.0776 -1.2587 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1786 -1.2783 -1.1633 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
1787 1 2 1 0
1788 2 3 1 0
1789 3 4 1 0
1790 4 5 1 0
1791 5 6 2 0
1792 6 7 1 0
1793 7 8 2 0
1794 8 9 1 0
1795 9 10 2 0
1796 5 10 1 0
1797 8 11 1 0
1798 11 12 1 0
1799 11 13 1 0
1800 11 14 1 0
1801 3 15 2 0
1802 15 16 1 0
1803 16 17 2 0
1804 17 18 1 0
1805 18 19 1 0
1806 19 20 1 0
1807 20 21 2 0
1808 21 22 1 0
1809 22 23 2 0
1810 23 24 1 0
1811 24 25 2 0
1812 20 25 1 0
1813 24 26 1 0
1814 26 27 2 0
1815 27 28 1 0
1816 28 29 2 0
1817 29 30 1 0
1818 26 30 1 0
1819 29 31 1 0
1820 31 32 1 0
1821 31 33 1 0
1822 31 34 1 0
1823 18 35 2 0
1824 35 36 1 0
1825 36 37 2 0
1826 2 37 1 0
1827 16 37 1 0
1828 M END
1829 > <mr_id> (21)
1830 4349584
1831
1832 > <SMI> (21)
1833 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
1834
1835 > <distance> (21)
1836 0.80545390169099951
1837
1838 > <angle_0> (21)
1839 49.637286679624957
1840
1841 > <angle_1> (21)
1842 37.995659983157189
1843
1844 > <angle_2> (21)
1845 22.217799231570989
1846
1847 $$$$
1848
1849 RDKit 3D
1850
1851 34 37 0 0 0 0 0 0 0 0999 V2000
1852 -8.6376 -0.1674 1.5813 F 0 0 0 0 0 0 0 0 0 0 0 0
1853 -7.3743 -0.0263 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
1854 -7.0214 1.0614 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
1855 -5.7025 1.1963 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1856 -4.7288 0.2617 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
1857 -3.3933 0.4338 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
1858 -2.4041 -0.4674 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
1859 -2.7364 -1.4544 1.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
1860 -1.8156 -2.3090 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
1861 -0.5480 -2.1614 1.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
1862 -0.1576 -1.1927 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
1863 1.1401 -1.0232 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
1864 1.4759 -0.0077 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
1865 2.7763 0.1355 -1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
1866 3.7662 -0.7590 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
1867 5.1178 -0.3938 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1868 6.1311 -1.3786 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
1869 6.2058 -1.2901 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0
1870 6.7914 -0.0106 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
1871 6.8985 0.0348 2.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
1872 7.7668 -0.9782 2.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
1873 7.1889 -2.2008 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
1874 7.0832 -2.3359 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
1875 0.5114 0.8949 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
1876 0.9378 1.9134 -2.2752 N 0 0 0 0 0 0 0 0 0 0 0 0
1877 0.0305 2.8665 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
1878 -1.1679 2.7750 -2.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
1879 0.4750 3.9223 -3.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1880 1.7589 3.9894 -4.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
1881 -0.7608 0.7195 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
1882 -1.0910 -0.2950 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1883 -5.1448 -0.7902 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
1884 -6.4387 -0.9626 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
1885 -6.9328 -2.3136 2.5299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1886 1 2 1 0
1887 2 3 2 0
1888 3 4 1 0
1889 4 5 2 0
1890 5 6 1 0
1891 6 7 1 0
1892 7 8 2 0
1893 8 9 1 0
1894 9 10 2 0
1895 10 11 1 0
1896 11 12 2 0
1897 12 13 1 0
1898 13 14 1 0
1899 14 15 1 0
1900 15 16 1 0
1901 16 17 1 0
1902 17 18 1 0
1903 18 19 1 0
1904 19 20 1 0
1905 20 21 1 0
1906 21 22 1 0
1907 22 23 1 0
1908 18 23 1 0
1909 13 24 2 0
1910 24 25 1 0
1911 25 26 1 0
1912 26 27 2 0
1913 26 28 1 0
1914 28 29 2 0
1915 24 30 1 0
1916 30 31 2 0
1917 7 31 1 0
1918 11 31 1 0
1919 5 32 1 0
1920 32 33 2 0
1921 2 33 1 0
1922 33 34 1 0
1923 M END
1924 > <mr_id> (22)
1925 902
1926
1927 > <SMI> (22)
1928 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
1929
1930 > <distance> (22)
1931 0.53621735775930746
1932
1933 > <angle_0> (22)
1934 0.42679971891731716
1935
1936 > <angle_1> (22)
1937 17.062094800982475
1938
1939 > <angle_2> (22)
1940 22.389206561666931
1941
1942 $$$$
1943
1944 RDKit 3D
1945
1946 23 25 0 0 1 0 0 0 0 0999 V2000
1947 -0.2722 -2.6916 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
1948 0.3704 -2.9511 -0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0
1949 1.9250 -2.8569 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1950 2.1446 -1.9669 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1951 1.8976 -0.6563 0.5009 N 0 0 0 0 0 0 0 0 0 0 0 0
1952 0.5287 -0.4938 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
1953 0.1942 -1.3857 -1.1471 C 0 0 2 0 0 0 0 0 0 0 0 0
1954 -1.3406 -1.4209 -0.9643 N 0 0 0 0 0 0 0 0 0 0 0 0
1955 -1.9647 -2.5209 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
1956 -2.0474 -0.5199 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
1957 -2.7848 -0.9377 0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
1958 -3.4914 -0.0767 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
1959 -3.4881 1.2392 1.3766 N 0 0 0 0 0 0 0 0 0 0 0 0
1960 -2.7685 1.7185 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
1961 -2.5709 2.9570 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
1962 -1.7620 2.9009 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
1963 -1.4200 1.5709 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1964 -2.0408 0.8253 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
1965 2.9558 0.2550 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
1966 4.1475 -0.0152 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
1967 2.7663 1.6397 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1968 4.0133 2.3985 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
1969 5.0081 2.9888 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
1970 2 1 1 1
1971 2 3 1 0
1972 3 4 1 0
1973 4 5 1 0
1974 5 6 1 0
1975 6 7 1 0
1976 2 7 1 0
1977 7 8 1 1
1978 8 9 1 0
1979 8 10 1 0
1980 10 11 2 0
1981 11 12 1 0
1982 12 13 2 0
1983 13 14 1 0
1984 14 15 1 0
1985 15 16 1 0
1986 16 17 2 0
1987 17 18 1 0
1988 10 18 1 0
1989 14 18 2 0
1990 5 19 1 0
1991 19 20 2 0
1992 19 21 1 0
1993 21 22 1 0
1994 22 23 3 0
1995 M END
1996 > <mr_id> (23)
1997 4362208
1998
1999 > <SMI> (23)
2000 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
2001
2002 > <distance> (23)
2003 0.69849332978647571
2004
2005 > <angle_0> (23)
2006 45.457890069710075
2007
2008 > <angle_1> (23)
2009 57.659773646085853
2010
2011 > <angle_2> (23)
2012 23.55627977377614
2013
2014 $$$$
2015
2016 RDKit 3D
2017
2018 33 36 0 0 0 0 0 0 0 0999 V2000
2019 5.6542 1.7242 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
2020 5.8316 2.5489 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
2021 6.5098 3.7510 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
2022 6.6909 4.5461 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
2023 6.1846 4.1196 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2024 5.5074 2.9112 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
2025 4.8798 2.4004 2.7284 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2026 5.3168 2.1026 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
2027 4.6243 0.8963 0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
2028 3.2425 0.7173 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
2029 2.5400 1.7267 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
2030 2.5846 -0.5874 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
2031 3.1213 -1.8016 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
2032 2.3449 -2.8194 0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
2033 1.0389 -2.6651 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
2034 0.0533 -3.6884 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0
2035 -1.3211 -3.4589 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
2036 -1.9026 -2.2713 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2037 -3.2584 -2.1842 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
2038 -3.9840 -3.2963 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
2039 -3.4380 -4.4959 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
2040 -4.3155 -5.7086 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
2041 -2.1238 -4.5444 0.5534 N 0 0 0 0 0 0 0 0 0 0 0 0
2042 -3.9172 -0.9630 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
2043 -5.3376 -0.9093 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2044 -5.6244 0.1255 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
2045 -5.2484 1.4270 -1.1561 N 0 0 0 0 0 0 0 0 0 0 0 0
2046 -6.3616 2.1214 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
2047 -5.8907 3.4692 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
2048 -6.9768 4.1230 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
2049 -4.1750 1.3922 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
2050 -3.1804 0.2839 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
2051 0.9305 -0.9930 0.1908 S 0 0 0 0 0 0 0 0 0 0 0 0
2052 1 2 1 0
2053 2 3 2 0
2054 3 4 1 0
2055 4 5 2 0
2056 5 6 1 0
2057 6 7 1 0
2058 6 8 2 0
2059 2 8 1 0
2060 8 9 1 0
2061 9 10 1 0
2062 10 11 2 0
2063 10 12 1 0
2064 12 13 2 0
2065 13 14 1 0
2066 14 15 2 0
2067 15 16 1 0
2068 16 17 1 0
2069 17 18 2 0
2070 18 19 1 0
2071 19 20 2 0
2072 20 21 1 0
2073 21 22 1 0
2074 21 23 2 0
2075 17 23 1 0
2076 19 24 1 0
2077 24 25 1 0
2078 25 26 1 0
2079 26 27 1 0
2080 27 28 1 0
2081 28 29 1 0
2082 29 30 1 0
2083 27 31 1 0
2084 31 32 1 0
2085 24 32 1 0
2086 15 33 1 0
2087 12 33 1 0
2088 M END
2089 > <mr_id> (24)
2090 4272835
2091
2092 > <SMI> (24)
2093 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2
2094
2095 > <distance> (24)
2096 0.52416629553445804
2097
2098 > <angle_0> (24)
2099 63.059131434148583
2100
2101 > <angle_1> (24)
2102 58.126723737161853
2103
2104 > <angle_2> (24)
2105 0.33798212657667454
2106
2107 > <angle_3> (24)
2108 37.756017475760018
2109
2110 $$$$
2111
2112 RDKit 3D
2113
2114 33 35 0 0 0 0 0 0 0 0999 V2000
2115 1.7323 -5.6643 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2116 2.8651 -4.8177 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
2117 2.8233 -3.5076 1.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
2118 1.6707 -2.7565 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
2119 0.5868 -3.2336 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2120 -0.5362 -2.4483 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2121 -1.5965 -2.9079 3.2077 N 0 0 0 0 0 0 0 0 0 0 0 0
2122 -2.7201 -2.1836 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
2123 -2.8616 -0.9073 2.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
2124 -4.0523 -0.1300 3.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
2125 -5.0102 0.5092 3.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
2126 -1.7805 -0.4121 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
2127 -1.8630 0.9005 1.6243 N 0 0 0 0 0 0 0 0 0 0 0 0
2128 -2.3711 1.1298 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
2129 -2.8218 0.1437 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2130 -3.3030 0.4490 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
2131 -3.3530 1.7496 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
2132 -3.8268 2.0477 -3.4791 F 0 0 0 0 0 0 0 0 0 0 0 0
2133 -2.8981 2.7370 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
2134 -2.9160 4.4083 -1.8801 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2135 -2.4145 2.4336 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
2136 -0.6345 -1.1751 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
2137 0.4490 -0.6989 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
2138 1.5910 -1.4858 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2139 2.7154 -1.0049 0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0
2140 2.7469 0.2859 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2141 1.7201 0.9971 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
2142 3.8632 0.8045 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
2143 3.8357 2.0081 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2144 4.9600 2.5885 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
2145 4.4928 2.8965 -3.5864 N 0 0 0 0 0 0 0 0 0 0 0 0
2146 5.5552 3.4698 -4.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
2147 3.3515 3.7746 -3.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
2148 1 2 1 0
2149 2 3 1 0
2150 3 4 1 0
2151 4 5 2 0
2152 5 6 1 0
2153 6 7 2 0
2154 7 8 1 0
2155 8 9 2 0
2156 9 10 1 0
2157 10 11 3 0
2158 9 12 1 0
2159 12 13 1 0
2160 13 14 1 0
2161 14 15 2 0
2162 15 16 1 0
2163 16 17 2 0
2164 17 18 1 0
2165 17 19 1 0
2166 19 20 1 0
2167 19 21 2 0
2168 14 21 1 0
2169 12 22 2 0
2170 6 22 1 0
2171 22 23 1 0
2172 23 24 2 0
2173 4 24 1 0
2174 24 25 1 0
2175 25 26 1 0
2176 26 27 2 0
2177 26 28 1 0
2178 28 29 2 0
2179 29 30 1 0
2180 30 31 1 0
2181 31 32 1 0
2182 31 33 1 0
2183 M END
2184 > <mr_id> (25)
2185 2423880
2186
2187 > <SMI> (25)
2188 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
2189
2190 > <distance> (25)
2191 0.71566595552468648
2192
2193 > <angle_0> (25)
2194 11.967769950569254
2195
2196 > <angle_1> (25)
2197 11.987933510449023
2198
2199 > <angle_2> (25)
2200 29.561378517716129
2201
2202 > <angle_3> (25)
2203 32.440726143640362
2204
2205 > <angle_4> (25)
2206 11.708606421711739
2207
2208 $$$$
2209
2210 RDKit 3D
2211
2212 29 31 0 0 0 0 0 0 0 0999 V2000
2213 6.8436 -3.5287 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
2214 5.4839 -3.7852 1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
2215 4.7225 -2.6460 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
2216 5.0171 -1.9690 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2217 4.1901 -0.8358 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
2218 2.8003 -0.8857 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2219 2.1157 -2.0775 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
2220 0.7323 -2.0994 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2221 0.0301 -3.2410 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
2222 -1.3130 -3.2835 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2223 -1.9698 -2.1157 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
2224 -1.3160 -0.9440 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2225 -2.0075 0.2915 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
2226 -3.4148 0.2996 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2227 -4.0967 -0.8779 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2228 -5.4731 -0.9114 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
2229 -6.2171 0.2530 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
2230 -5.5216 1.4369 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
2231 -6.2572 2.6717 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
2232 -6.8786 3.7094 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
2233 -4.1501 1.4829 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
2234 0.0742 -0.8914 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2235 0.7636 0.2980 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2236 2.1428 0.3298 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2237 2.8535 1.5274 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
2238 2.1074 2.7255 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
2239 3.0842 3.8605 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
2240 2.3991 5.0638 -0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
2241 3.2550 6.1425 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2242 1 2 1 0
2243 2 3 1 0
2244 3 4 1 0
2245 4 5 1 0
2246 5 6 1 0
2247 6 7 2 0
2248 7 8 1 0
2249 8 9 2 0
2250 9 10 1 0
2251 10 11 2 0
2252 11 12 1 0
2253 12 13 1 0
2254 13 14 1 0
2255 14 15 2 0
2256 15 16 1 0
2257 16 17 2 0
2258 17 18 1 0
2259 18 19 1 0
2260 19 20 3 0
2261 18 21 2 0
2262 14 21 1 0
2263 12 22 2 0
2264 8 22 1 0
2265 22 23 1 0
2266 23 24 2 0
2267 6 24 1 0
2268 24 25 1 0
2269 25 26 1 0
2270 26 27 1 0
2271 27 28 1 0
2272 28 29 1 0
2273 M END
2274 > <mr_id> (26)
2275 2050
2276
2277 > <SMI> (26)
2278 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC
2279
2280 > <distance> (26)
2281 0.24784248491067765
2282
2283 > <angle_0> (26)
2284 0.00042830634382147676
2285
2286 > <angle_1> (26)
2287 2.0859167116595405e-05
2288
2289 > <angle_2> (26)
2290 0.00034920323094084514
2291
2292 $$$$
2293
2294 RDKit 3D
2295
2296 28 31 0 0 1 0 0 0 0 0999 V2000
2297 4.0669 3.5296 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
2298 3.2571 2.7749 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
2299 2.0337 2.4514 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2300 1.2777 1.2838 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
2301 2.1937 0.3182 -0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0
2302 3.6619 0.3181 0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0
2303 3.3259 0.8657 1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
2304 4.0910 1.7473 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
2305 1.5749 -1.0453 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
2306 2.3182 -2.1698 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
2307 3.6635 -2.1591 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
2308 1.7169 -3.3715 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
2309 0.3760 -3.4620 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
2310 -0.2306 -4.6821 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
2311 -0.3804 -2.3051 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
2312 -1.7112 -2.4251 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
2313 -2.2396 -3.5426 1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
2314 -2.4791 -1.3332 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
2315 -1.8744 -0.0986 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
2316 -0.6011 -0.0593 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
2317 0.2365 -1.0785 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
2318 -2.8353 0.9802 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
2319 -4.1005 0.8368 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
2320 -5.0806 1.8023 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
2321 -4.8433 2.9736 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2322 -3.6182 3.1633 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2323 -2.6343 2.1557 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2324 -1.1652 2.5314 -1.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2325 1 2 1 0
2326 2 3 1 0
2327 3 4 1 0
2328 4 5 1 0
2329 5 6 1 0
2330 6 7 1 1
2331 6 8 1 0
2332 2 8 1 0
2333 5 9 1 1
2334 9 10 2 0
2335 10 11 1 0
2336 10 12 1 0
2337 12 13 2 0
2338 13 14 1 0
2339 13 15 1 0
2340 15 16 1 0
2341 16 17 2 0
2342 16 18 1 0
2343 18 19 2 0
2344 19 20 1 0
2345 20 21 1 0
2346 9 21 1 0
2347 15 21 2 0
2348 19 22 1 0
2349 22 23 2 0
2350 23 24 1 0
2351 24 25 2 0
2352 25 26 1 0
2353 26 27 2 0
2354 22 27 1 0
2355 27 28 1 0
2356 M END
2357 > <mr_id> (27)
2358 3645
2359
2360 > <SMI> (27)
2361 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl
2362
2363 > <distance> (27)
2364 0.42943765277401802
2365
2366 > <angle_0> (27)
2367 47.822272834495841
2368
2369 > <angle_1> (27)
2370 66.435193193214261
2371
2372 > <angle_2> (27)
2373 7.3105073514314691
2374
2375 > <angle_3> (27)
2376 7.8159792190986694
2377
2378 > <angle_4> (27)
2379 25.27220321646508
2380
2381 $$$$
2382
2383 RDKit 3D
2384
2385 31 34 0 0 0 0 0 0 0 0999 V2000
2386 2.1894 -4.8783 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
2387 2.2884 -3.5243 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
2388 1.1097 -2.8500 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2389 -0.1253 -3.4447 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
2390 -1.2918 -2.7650 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2391 -2.5017 -3.3257 1.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
2392 -3.6552 -2.6823 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2393 -3.5986 -1.3900 0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0
2394 -2.4289 -0.7602 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
2395 -2.3095 0.5737 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
2396 -3.4263 1.3645 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
2397 -3.2730 2.6553 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
2398 -4.3765 3.4494 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2399 -5.6291 2.9018 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
2400 -6.7470 3.6223 -1.4957 F 0 0 0 0 0 0 0 0 0 0 0 0
2401 -5.8236 1.6160 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
2402 -7.3894 0.8807 -0.5877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2403 -4.6897 0.8536 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
2404 -1.2706 -1.4457 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
2405 -0.0258 -0.8707 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
2406 1.1562 -1.5420 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
2407 2.3857 -0.9484 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
2408 2.4883 0.3900 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
2409 3.9182 0.8342 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
2410 4.6379 0.7740 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
2411 5.9953 1.2135 1.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
2412 6.0080 2.6247 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
2413 5.7763 2.9150 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
2414 6.4572 2.0399 -1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
2415 7.4161 1.3001 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
2416 6.7353 0.4186 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
2417 1 2 1 0
2418 2 3 1 0
2419 3 4 2 0
2420 4 5 1 0
2421 5 6 2 0
2422 6 7 1 0
2423 7 8 2 0
2424 8 9 1 0
2425 9 10 1 0
2426 10 11 1 0
2427 11 12 2 0
2428 12 13 1 0
2429 13 14 2 0
2430 14 15 1 0
2431 14 16 1 0
2432 16 17 1 0
2433 16 18 2 0
2434 11 18 1 0
2435 9 19 2 0
2436 5 19 1 0
2437 19 20 1 0
2438 20 21 2 0
2439 3 21 1 0
2440 21 22 1 0
2441 22 23 1 0
2442 23 24 1 0
2443 24 25 1 0
2444 25 26 1 0
2445 26 27 1 0
2446 27 28 1 0
2447 28 29 1 0
2448 29 30 1 0
2449 30 31 1 0
2450 26 31 1 0
2451 M END
2452 > <mr_id> (28)
2453 7006
2454
2455 > <SMI> (28)
2456 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
2457
2458 > <distance> (28)
2459 0.21113086454689611
2460
2461 > <angle_0> (28)
2462 0.76632377480989311
2463
2464 > <angle_1> (28)
2465 0.78248475376932436
2466
2467 > <angle_2> (28)
2468 0.63521220464185935
2469
2470 $$$$
2471
2472 RDKit 3D
2473
2474 27 29 0 0 0 0 0 0 0 0999 V2000
2475 8.3665 -0.0160 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2476 7.9205 0.0841 0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
2477 6.5925 0.3965 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
2478 6.1790 0.4887 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
2479 4.8601 0.7989 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
2480 3.9170 1.0257 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2481 2.5139 1.3552 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
2482 1.7448 0.1791 -0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
2483 0.4197 0.2213 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
2484 -0.2739 1.3950 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
2485 -1.6062 1.3986 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2486 -2.2997 0.2178 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
2487 -3.7497 0.1548 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
2488 -4.5859 0.1605 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
2489 -5.2638 1.2779 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
2490 -5.9887 1.1923 0.9490 N 0 0 0 0 0 0 0 0 0 0 0 0
2491 -6.0615 0.0470 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
2492 -6.8448 -0.0075 2.8699 N 0 0 0 0 0 0 0 0 0 0 0 0
2493 -5.3924 -1.0395 1.2436 N 0 0 0 0 0 0 0 0 0 0 0 0
2494 -4.6497 -1.0101 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
2495 -3.9399 -2.1833 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
2496 -1.6016 -0.9632 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
2497 -0.2642 -0.9687 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
2498 0.3598 -2.1766 -0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
2499 -0.3323 -3.3966 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
2500 4.3296 0.9336 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
2501 5.6508 0.6229 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
2502 1 2 1 0
2503 2 3 1 0
2504 3 4 2 0
2505 4 5 1 0
2506 5 6 2 0
2507 6 7 1 0
2508 7 8 1 0
2509 8 9 1 0
2510 9 10 2 0
2511 10 11 1 0
2512 11 12 2 0
2513 12 13 1 0
2514 13 14 1 0
2515 14 15 2 0
2516 15 16 1 0
2517 16 17 2 0
2518 17 18 1 0
2519 17 19 1 0
2520 19 20 2 0
2521 14 20 1 0
2522 20 21 1 0
2523 12 22 1 0
2524 22 23 2 0
2525 9 23 1 0
2526 23 24 1 0
2527 24 25 1 0
2528 6 26 1 0
2529 26 27 2 0
2530 3 27 1 0
2531 M END
2532 > <mr_id> (29)
2533 4362210
2534
2535 > <SMI> (29)
2536 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
2537
2538 > <distance> (29)
2539 0.95827195516122132
2540
2541 > <angle_0> (29)
2542 15.984347020914146
2543
2544 > <angle_1> (29)
2545 0.23614728961269682
2546
2547 > <angle_2> (29)
2548 57.712647220814709
2549
2550 > <angle_3> (29)
2551 64.344295273348635
2552
2553 $$$$
2554
2555 RDKit 3D
2556
2557 31 34 0 0 0 0 0 0 0 0999 V2000
2558 2.3286 -2.6267 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2559 2.1473 -1.5946 1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
2560 3.2844 -0.8275 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
2561 3.5602 0.3709 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
2562 4.6638 1.1292 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
2563 5.5324 0.7076 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 6.6821 1.2124 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
2565 7.3614 2.4686 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
2566 7.1024 0.3563 -1.4988 N 0 0 0 0 0 0 0 0 0 0 0 0
2567 8.2806 0.5114 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
2568 6.2524 -0.6469 -1.5309 N 0 0 0 0 0 0 0 0 0 0 0 0
2569 5.2803 -0.4836 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2570 4.1567 -1.2321 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
2571 0.8555 -1.4584 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
2572 0.3903 -2.1124 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2573 -0.9150 -1.8754 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
2574 -1.6883 -1.0372 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
2575 -1.2546 -0.3986 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
2576 -2.0941 0.4734 1.5472 N 0 0 0 0 0 0 0 0 0 0 0 0
2577 -3.4328 0.7756 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
2578 -4.1537 1.6494 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
2579 -5.4671 1.9810 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
2580 -6.1259 1.4586 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
2581 -7.5361 1.7733 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
2582 -5.4280 0.5881 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2583 -4.1133 0.2571 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
2584 -6.2621 -0.0966 -1.5084 S 0 0 0 0 0 0 0 0 0 0 0 0
2585 -7.3848 -0.9868 -1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
2586 -5.2764 -0.9323 -2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
2587 -6.7583 1.2154 -2.5093 N 0 0 0 0 0 0 0 0 0 0 0 0
2588 0.0118 -0.6193 1.2268 N 0 0 0 0 0 0 0 0 0 0 0 0
2589 1 2 1 0
2590 2 3 1 0
2591 3 4 1 0
2592 4 5 2 0
2593 5 6 1 0
2594 6 7 2 0
2595 7 8 1 0
2596 7 9 1 0
2597 9 10 1 0
2598 9 11 1 0
2599 11 12 2 0
2600 6 12 1 0
2601 12 13 1 0
2602 3 13 2 0
2603 2 14 1 0
2604 14 15 2 0
2605 15 16 1 0
2606 16 17 2 0
2607 17 18 1 0
2608 18 19 1 0
2609 19 20 1 0
2610 20 21 2 0
2611 21 22 1 0
2612 22 23 2 0
2613 23 24 1 0
2614 23 25 1 0
2615 25 26 2 0
2616 20 26 1 0
2617 25 27 1 0
2618 27 28 2 0
2619 27 29 2 0
2620 27 30 1 0
2621 18 31 2 0
2622 14 31 1 0
2623 M END
2624 > <mr_id> (30)
2625 4303161
2626
2627 > <SMI> (30)
2628 CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3
2629
2630 > <distance> (30)
2631 0.95899927933416274
2632
2633 > <angle_0> (30)
2634 70.776430781704221
2635
2636 > <angle_1> (30)
2637 6.9494762955453151
2638
2639 > <angle_2> (30)
2640 29.699134991641017
2641
2642 > <angle_3> (30)
2643 21.764596788996979
2644
2645 > <angle_4> (30)
2646 35.417730953135283
2647
2648 $$$$
2649
2650 RDKit 3D
2651
2652 37 41 0 0 0 0 0 0 0 0999 V2000
2653 -8.4814 0.6318 3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2654 -7.0133 0.5596 2.9559 N 0 0 0 0 0 0 0 0 0 0 0 0
2655 -6.5081 1.9186 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
2656 -6.1363 2.4791 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
2657 -7.1868 2.2895 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0
2658 -6.6437 2.5627 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
2659 -5.5158 1.5916 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
2660 -4.2263 1.9084 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
2661 -3.2342 1.0092 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
2662 -3.4801 -0.2149 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
2663 -4.7670 -0.5344 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
2664 -5.8035 0.3709 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
2665 -2.3703 -1.1669 -1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2666 -2.5666 -2.2840 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
2667 -1.0494 -0.8271 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
2668 0.0324 -1.7135 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
2669 -0.2097 -2.9393 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
2670 0.8211 -3.8139 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2671 2.1016 -3.4830 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
2672 3.2370 -4.4619 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
2673 2.3403 -2.2622 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
2674 3.6513 -1.9395 -0.7102 N 0 0 0 0 0 0 0 0 0 0 0 0
2675 3.9988 -0.6836 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2676 3.0569 0.2423 0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
2677 3.3587 1.4230 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
2678 4.6837 1.6888 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
2679 5.6481 0.7351 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
2680 5.2672 -0.4138 0.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
2681 7.0157 1.0351 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
2682 7.3839 2.2246 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
2683 8.7154 2.4754 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
2684 9.6677 1.5117 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
2685 9.2827 0.3604 1.3016 N 0 0 0 0 0 0 0 0 0 0 0 0
2686 7.9915 0.0943 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
2687 1.3077 -1.3836 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
2688 -7.6579 0.9014 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
2689 -6.7116 0.1084 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
2690 1 2 1 0
2691 2 3 1 0
2692 3 4 1 0
2693 4 5 1 0
2694 5 6 1 0
2695 6 7 1 0
2696 7 8 2 0
2697 8 9 1 0
2698 9 10 2 0
2699 10 11 1 0
2700 11 12 2 0
2701 7 12 1 0
2702 10 13 1 0
2703 13 14 2 0
2704 13 15 1 0
2705 15 16 1 0
2706 16 17 2 0
2707 17 18 1 0
2708 18 19 2 0
2709 19 20 1 0
2710 19 21 1 0
2711 21 22 1 0
2712 22 23 1 0
2713 23 24 2 0
2714 24 25 1 0
2715 25 26 2 0
2716 26 27 1 0
2717 27 28 2 0
2718 23 28 1 0
2719 27 29 1 0
2720 29 30 2 0
2721 30 31 1 0
2722 31 32 2 0
2723 32 33 1 0
2724 33 34 2 0
2725 29 34 1 0
2726 21 35 2 0
2727 16 35 1 0
2728 5 36 1 0
2729 36 37 1 0
2730 2 37 1 0
2731 M END
2732 > <mr_id> (31)
2733 2087
2734
2735 > <SMI> (31)
2736 CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
2737
2738 > <distance> (31)
2739 0.64258755577353022
2740
2741 > <angle_0> (31)
2742 3.3210457878649953
2743
2744 > <angle_1> (31)
2745 12.931972470655383
2746
2747 $$$$
2748
2749 RDKit 3D
2750
2751 27 29 0 0 0 0 0 0 0 0999 V2000
2752 -2.2024 1.1996 -0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
2753 -1.3292 0.0812 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
2754 0.0301 0.1638 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
2755 0.5087 -1.0874 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
2756 1.8370 -1.5579 -0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0
2757 2.8979 -0.6001 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
2758 4.2222 -0.9876 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
2759 5.2334 -0.0527 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
2760 4.9824 1.3006 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2761 3.6573 1.6824 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
2762 2.6409 0.7523 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2763 6.2902 2.4650 0.1614 S 0 0 0 0 0 0 0 0 0 0 0 0
2764 7.5188 1.8389 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
2765 5.8548 3.6901 0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
2766 6.7623 2.9738 -1.4377 N 0 0 0 0 0 0 0 0 0 0 0 0
2767 -0.5625 -1.8838 -0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
2768 -1.7017 -1.1943 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
2769 -2.9579 -1.8122 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
2770 -3.0915 -3.0479 -0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
2771 -4.1709 -1.0276 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
2772 -5.0607 -1.0131 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
2773 -4.7180 -1.7235 -2.3554 F 0 0 0 0 0 0 0 0 0 0 0 0
2774 -6.2401 -0.3122 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
2775 -6.5305 0.3844 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2776 -5.6817 0.4003 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2777 -4.5086 -0.3109 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
2778 -3.6804 -0.3211 2.0468 F 0 0 0 0 0 0 0 0 0 0 0 0
2779 1 2 1 0
2780 2 3 2 0
2781 3 4 1 0
2782 4 5 1 0
2783 5 6 1 0
2784 6 7 2 0
2785 7 8 1 0
2786 8 9 2 0
2787 9 10 1 0
2788 10 11 2 0
2789 6 11 1 0
2790 9 12 1 0
2791 12 13 2 0
2792 12 14 2 0
2793 12 15 1 0
2794 4 16 2 0
2795 16 17 1 0
2796 2 17 1 0
2797 17 18 1 0
2798 18 19 2 0
2799 18 20 1 0
2800 20 21 2 0
2801 21 22 1 0
2802 21 23 1 0
2803 23 24 2 0
2804 24 25 1 0
2805 25 26 2 0
2806 20 26 1 0
2807 26 27 1 0
2808 M END
2809 > <mr_id> (32)
2810 4197090
2811
2812 > <SMI> (32)
2813 Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
2814
2815 > <distance> (32)
2816 0.5164946591701286
2817
2818 > <angle_0> (32)
2819 6.9516061053995495
2820
2821 > <angle_1> (32)
2822 4.1855429533964541
2823
2824 > <angle_2> (32)
2825 44.538631898634556
2826
2827 > <angle_3> (32)
2828 51.461253956856879
2829
2830 $$$$
2831
2832 RDKit 3D
2833
2834 40 44 0 0 0 0 0 0 0 0999 V2000
2835 10.0775 -4.0110 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2836 9.4072 -2.3808 -0.0521 S 0 0 0 0 0 0 0 0 0 0 0 0
2837 9.5121 -2.1439 1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
2838 10.1591 -1.2934 -0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
2839 7.7051 -2.3010 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
2840 7.1019 -1.0365 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2841 7.3966 0.2049 -0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0
2842 6.9190 0.2255 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
2843 5.5150 0.8112 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2844 4.7996 1.6422 -2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
2845 3.5585 1.8063 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2846 3.5984 1.0634 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
2847 4.7834 0.4936 -0.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
2848 2.6144 0.8465 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
2849 3.0555 0.1619 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
2850 2.2139 -0.1942 2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2851 0.8630 0.1149 2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
2852 0.0107 -0.2803 3.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
2853 -1.3083 -0.0469 3.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2854 -1.7644 0.6007 2.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
2855 -0.9240 1.0211 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2856 -1.4532 1.7699 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0
2857 -2.8929 1.8395 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2858 -3.5481 0.8673 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
2859 -4.9099 0.8199 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
2860 -5.6497 1.7024 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2861 -7.0108 1.5649 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
2862 -7.7968 0.6643 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
2863 -7.5850 -0.7658 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
2864 -8.5902 -1.6800 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
2865 -8.3669 -3.0347 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2866 -7.1662 -3.4853 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
2867 -6.1661 -2.5498 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
2868 -4.9108 -2.8962 -0.9457 F 0 0 0 0 0 0 0 0 0 0 0 0
2869 -6.3905 -1.2444 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2870 -5.0108 2.6548 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
2871 -5.9350 3.8010 -1.9066 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2872 -3.6124 2.7137 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
2873 0.4162 0.7970 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2874 1.2849 1.1571 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2875 1 2 1 0
2876 2 3 2 0
2877 2 4 2 0
2878 2 5 1 0
2879 5 6 1 0
2880 6 7 1 0
2881 7 8 1 0
2882 8 9 1 0
2883 9 10 2 0
2884 10 11 1 0
2885 11 12 2 0
2886 12 13 1 0
2887 9 13 1 0
2888 12 14 1 0
2889 14 15 2 0
2890 15 16 1 0
2891 16 17 2 0
2892 17 18 1 0
2893 18 19 2 0
2894 19 20 1 0
2895 20 21 2 0
2896 21 22 1 0
2897 22 23 1 0
2898 23 24 2 0
2899 24 25 1 0
2900 25 26 2 0
2901 26 27 1 0
2902 27 28 1 0
2903 28 29 1 0
2904 29 30 2 0
2905 30 31 1 0
2906 31 32 2 0
2907 32 33 1 0
2908 33 34 1 0
2909 33 35 2 0
2910 29 35 1 0
2911 26 36 1 0
2912 36 37 1 0
2913 36 38 2 0
2914 23 38 1 0
2915 21 39 1 0
2916 17 39 1 0
2917 39 40 2 0
2918 14 40 1 0
2919 M END
2920 > <mr_id> (33)
2921 2424686
2922
2923 > <SMI> (33)
2924 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
2925
2926 > <distance> (33)
2927 1.0134371241903675
2928
2929 > <angle_0> (33)
2930 24.147545727793705
2931
2932 > <angle_1> (33)
2933 28.028352372577782
2934
2935 > <angle_2> (33)
2936 5.7710971238846867
2937
2938 $$$$
2939
2940 RDKit 3D
2941
2942 35 40 0 0 1 0 0 0 0 0999 V2000
2943 4.6561 3.9065 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2944 3.9485 2.6025 -0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
2945 4.4187 1.7988 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
2946 4.0420 2.0666 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
2947 3.1551 0.7211 0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
2948 3.3978 0.1262 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
2949 3.2589 -1.3310 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
2950 1.9060 -1.7864 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
2951 0.8183 -1.2839 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
2952 -0.2935 -1.9874 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
2953 -1.6659 -1.7064 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
2954 -2.2791 -0.5563 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
2955 -3.6751 -0.7743 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
2956 -4.5862 0.0917 -1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
2957 -3.8768 -2.1649 -1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0
2958 -2.6290 -2.7568 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2959 -2.4886 -4.0032 -1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
2960 -1.7304 0.7676 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
2961 -0.4778 1.2117 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
2962 -0.3183 2.4370 -0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0
2963 0.9232 3.2127 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2964 1.8798 2.6736 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
2965 1.7950 1.3072 0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
2966 -1.4224 2.8797 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2967 -1.7571 4.0808 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
2968 -3.0095 4.2252 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
2969 -3.9296 3.2000 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
2970 -3.5653 2.0385 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2971 -2.3258 1.8432 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2972 0.2493 -2.9506 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
2973 -0.3548 -3.9349 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
2974 0.3344 -4.7992 2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
2975 1.7090 -4.6599 2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
2976 2.3045 -3.6796 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
2977 1.5886 -2.8160 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
2978 1 2 1 0
2979 2 3 1 0
2980 2 4 1 0
2981 5 4 1 6
2982 5 6 1 0
2983 6 7 1 0
2984 7 8 1 0
2985 8 9 1 0
2986 9 10 2 0
2987 10 11 1 0
2988 11 12 2 0
2989 12 13 1 0
2990 13 14 2 0
2991 13 15 1 0
2992 15 16 1 0
2993 11 16 1 0
2994 16 17 2 0
2995 12 18 1 0
2996 18 19 2 0
2997 19 20 1 0
2998 20 21 1 0
2999 21 22 1 0
3000 22 23 1 0
3001 5 23 1 0
3002 20 24 1 0
3003 24 25 2 0
3004 25 26 1 0
3005 26 27 2 0
3006 27 28 1 0
3007 28 29 2 0
3008 18 29 1 0
3009 24 29 1 0
3010 10 30 1 0
3011 30 31 2 0
3012 31 32 1 0
3013 32 33 2 0
3014 33 34 1 0
3015 34 35 2 0
3016 8 35 1 0
3017 30 35 1 0
3018 M END
3019 > <mr_id> (34)
3020 67
3021
3022 > <SMI> (34)
3023 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26
3024
3025 > <distance> (34)
3026 0.9067968957539202
3027
3028 > <angle_0> (34)
3029 12.919661613527804
3030
3031 $$$$
3032
3033 RDKit 3D
3034
3035 41 45 0 0 0 0 0 0 0 0999 V2000
3036 -3.8837 -3.7454 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
3037 -4.3888 -2.4434 1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
3038 -3.6434 -1.3370 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
3039 -2.3104 -1.5128 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
3040 -1.5630 -0.4023 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
3041 -0.2297 -0.5739 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
3042 0.4876 0.5210 -0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0
3043 -0.0247 1.7617 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
3044 -1.3199 1.8917 -0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0
3045 -2.1065 0.8723 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3046 -3.4227 0.9945 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
3047 -4.2086 -0.0808 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
3048 -5.5590 0.0896 1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
3049 -6.1019 1.4075 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
3050 -5.9712 1.9643 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
3051 -6.7008 1.1296 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3052 -8.1037 1.0992 -1.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
3053 -8.6286 2.4548 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
3054 -8.3885 3.2381 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3055 -9.4282 2.7498 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
3056 -9.4874 1.2483 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
3057 -8.2529 0.6839 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
3058 0.3718 -1.8699 -0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0
3059 0.3922 -2.6568 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
3060 1.7887 -3.2522 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3061 2.6561 -2.6791 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
3062 2.3241 -2.9003 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3063 0.9492 -2.3519 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
3064 3.7887 -1.9271 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
3065 4.0483 -1.7517 1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
3066 4.6952 -1.3284 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0
3067 5.8221 -0.5791 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
3068 6.0565 -0.4184 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
3069 7.1200 0.2906 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
3070 7.9996 0.8725 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
3071 9.0626 1.5815 1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
3072 9.9896 2.1949 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
3073 11.0202 2.8844 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
3074 10.6404 1.1367 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
3075 7.7923 0.7298 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
3076 6.7183 0.0138 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
3077 1 2 1 0
3078 2 3 1 0
3079 3 4 2 0
3080 4 5 1 0
3081 5 6 2 0
3082 6 7 1 0
3083 7 8 2 0
3084 8 9 1 0
3085 9 10 2 0
3086 5 10 1 0
3087 10 11 1 0
3088 11 12 2 0
3089 3 12 1 0
3090 12 13 1 0
3091 13 14 1 0
3092 14 15 1 0
3093 15 16 1 0
3094 16 17 1 0
3095 17 18 1 0
3096 18 19 1 0
3097 19 20 1 0
3098 20 21 1 0
3099 21 22 1 0
3100 17 22 1 0
3101 6 23 1 0
3102 23 24 1 0
3103 24 25 1 0
3104 25 26 1 0
3105 26 27 1 0
3106 27 28 1 0
3107 23 28 1 0
3108 26 29 1 0
3109 29 30 2 0
3110 29 31 1 0
3111 31 32 1 0
3112 32 33 2 0
3113 33 34 1 0
3114 34 35 2 0
3115 35 36 1 0
3116 36 37 1 0
3117 37 38 1 0
3118 37 39 1 0
3119 35 40 1 0
3120 40 41 2 0
3121 32 41 1 0
3122 M END
3123 > <mr_id> (35)
3124 4291116
3125
3126 > <SMI> (35)
3127 COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
3128
3129 > <distance> (35)
3130 0.77266088281599687
3131
3132 > <angle_0> (35)
3133 14.150100561002294
3134
3135 > <angle_1> (35)
3136 21.93457092002464
3137
3138 $$$$
3139
3140 RDKit 3D
3141
3142 34 38 0 0 0 0 0 0 0 0999 V2000
3143 9.3174 0.9176 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
3144 8.2908 0.0883 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
3145 8.5738 -0.8433 1.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
3146 6.9440 0.3428 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
3147 6.6626 1.3776 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
3148 5.3851 1.6113 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
3149 4.3233 0.8193 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
3150 3.0030 1.0718 -1.1724 N 0 0 0 0 0 0 0 0 0 0 0 0
3151 1.9554 0.2063 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
3152 2.1670 -0.8075 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
3153 1.2102 -1.6548 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
3154 -0.0790 -1.4067 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
3155 -1.0958 -2.3698 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
3156 -2.3017 -1.7656 1.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
3157 -3.0542 -0.8083 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
3158 -4.2149 -0.4492 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3159 -5.0625 0.5652 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3160 -4.7731 1.5182 0.1721 F 0 0 0 0 0 0 0 0 0 0 0 0
3161 -6.2421 0.7671 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
3162 -6.5408 -0.1056 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
3163 -5.6782 -1.1445 3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3164 -4.5380 -1.3384 2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
3165 -3.6994 -2.3809 2.6529 F 0 0 0 0 0 0 0 0 0 0 0 0
3166 -2.8154 -0.2252 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
3167 -3.9573 0.0968 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
3168 -3.8266 0.6502 -2.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
3169 -5.2457 1.0998 -3.6617 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3170 -2.5957 0.8950 -3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3171 -1.4373 0.5654 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
3172 -1.5831 0.0137 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
3173 -0.2702 -0.3359 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
3174 0.7122 0.4729 -1.2105 N 0 0 0 0 0 0 0 0 0 0 0 0
3175 4.5935 -0.2185 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
3176 5.8728 -0.4491 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
3177 1 2 1 0
3178 2 3 2 0
3179 2 4 1 0
3180 4 5 2 0
3181 5 6 1 0
3182 6 7 2 0
3183 7 8 1 0
3184 8 9 1 0
3185 9 10 2 0
3186 10 11 1 0
3187 11 12 2 0
3188 12 13 1 0
3189 13 14 1 0
3190 14 15 2 0
3191 15 16 1 0
3192 16 17 2 0
3193 17 18 1 0
3194 17 19 1 0
3195 19 20 2 0
3196 20 21 1 0
3197 21 22 2 0
3198 16 22 1 0
3199 22 23 1 0
3200 15 24 1 0
3201 24 25 2 0
3202 25 26 1 0
3203 26 27 1 0
3204 26 28 2 0
3205 28 29 1 0
3206 29 30 2 0
3207 24 30 1 0
3208 30 31 1 0
3209 12 31 1 0
3210 31 32 2 0
3211 9 32 1 0
3212 7 33 1 0
3213 33 34 2 0
3214 4 34 1 0
3215 M END
3216 > <mr_id> (36)
3217 4297285
3218
3219 > <SMI> (36)
3220 OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
3221
3222 > <distance> (36)
3223 0.64716140861609839
3224
3225 > <angle_0> (36)
3226 2.6924651290610671
3227
3228 > <angle_1> (36)
3229 22.520493131956616
3230
3231 > <angle_2> (36)
3232 39.845642308232193
3233
3234 > <angle_3> (36)
3235 2.3384482013466448
3236
3237 $$$$