Mercurial > repos > bgruening > ctb_im_o3dalign
comparison test-data/screen_output2.sdf @ 0:b760f006cb6b draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author | bgruening |
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date | Tue, 21 Jul 2020 05:24:46 -0400 |
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-1:000000000000 | 0:b760f006cb6b |
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1 1-7364 | |
2 RDKit 3D | |
3 | |
4 17 18 0 0 0 0 0 0 0 0999 V2000 | |
5 -2.7897 -0.3579 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6 -2.8038 -1.6260 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7 -1.7302 -2.2898 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8 -0.5505 -1.6232 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9 -0.4246 -0.2980 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10 -1.6095 0.2884 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11 0.8560 0.4222 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12 1.7528 0.3416 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13 2.9770 1.0201 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14 3.3185 1.7913 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15 2.4338 1.8805 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16 1.2124 1.2015 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17 -3.9916 -2.2886 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
18 -1.6671 1.6118 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
19 4.8129 2.6537 -0.1514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
20 0.6285 -2.4088 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
21 4.0227 0.8619 2.4406 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
22 1 2 2 0 | |
23 1 6 1 0 | |
24 2 3 1 0 | |
25 2 13 1 0 | |
26 3 4 2 0 | |
27 4 5 1 0 | |
28 4 16 1 0 | |
29 5 6 2 0 | |
30 5 7 1 0 | |
31 6 14 1 0 | |
32 7 8 2 0 | |
33 7 12 1 0 | |
34 8 9 1 0 | |
35 9 10 2 0 | |
36 9 17 1 0 | |
37 10 11 1 0 | |
38 10 15 1 0 | |
39 11 12 2 0 | |
40 M END | |
41 > <Name> (1) | |
42 1-7364 | |
43 | |
44 > <Family> (1) | |
45 A | |
46 | |
47 > <PC_uM> (1) | |
48 1.68 | |
49 | |
50 > <TG_uM> (1) | |
51 3.7 | |
52 | |
53 > <RL_uM> (1) | |
54 0.32 | |
55 | |
56 > <set> (1) | |
57 1 | |
58 | |
59 > <Similarity> (1) | |
60 0.79189944134078216 | |
61 | |
62 $$$$ | |
63 1-211804 | |
64 RDKit 3D | |
65 | |
66 19 20 0 0 0 0 0 0 0 0999 V2000 | |
67 -2.8152 -0.2407 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
68 -2.8282 -1.5194 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
69 -1.7486 -2.1980 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
70 -0.5526 -1.5361 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
71 -0.4375 -0.1982 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
72 -1.6336 0.4019 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
73 0.8389 0.5312 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
74 1.6936 0.5056 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
75 2.9081 1.1985 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
76 3.2777 1.9275 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
77 2.4424 1.9703 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
78 1.2282 1.2769 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
79 -4.0175 -2.1769 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
80 -1.7000 1.7369 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
81 4.7721 2.7808 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
82 0.6707 -2.3199 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
83 1.3156 -1.7756 -1.8159 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
84 0.3858 -3.6079 -1.1188 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
85 1.6236 -2.4506 0.2370 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
86 1 2 2 0 | |
87 1 6 1 0 | |
88 2 3 1 0 | |
89 2 13 1 0 | |
90 3 4 2 0 | |
91 4 5 1 0 | |
92 4 16 1 0 | |
93 5 6 2 0 | |
94 5 7 1 0 | |
95 6 14 1 0 | |
96 7 8 2 0 | |
97 7 12 1 0 | |
98 8 9 1 0 | |
99 9 10 2 0 | |
100 10 11 1 0 | |
101 10 15 1 0 | |
102 11 12 2 0 | |
103 16 17 1 0 | |
104 16 18 1 0 | |
105 16 19 1 0 | |
106 M END | |
107 > <Name> (2) | |
108 1-211804 | |
109 | |
110 > <Family> (2) | |
111 A | |
112 | |
113 > <PC_uM> (2) | |
114 >42 | |
115 | |
116 > <TG_uM> (2) | |
117 >42 | |
118 | |
119 > <RL_uM> (2) | |
120 >42 | |
121 | |
122 > <set> (2) | |
123 2 | |
124 | |
125 > <Similarity> (2) | |
126 0.71304347826086956 | |
127 | |
128 $$$$ | |
129 1-302325 | |
130 RDKit 3D | |
131 | |
132 20 21 0 0 0 0 0 0 0 0999 V2000 | |
133 -3.0757 0.2187 0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
134 -3.1890 -1.0708 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
135 -2.1933 -1.8189 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
136 -0.9864 -1.2284 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
137 -0.7628 0.1157 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
138 -1.8716 0.7957 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
139 0.5396 0.7690 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
140 1.5014 0.7823 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
141 2.7367 1.4081 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
142 3.0447 2.0298 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
143 2.0876 2.0182 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
144 0.8491 1.3944 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
145 -4.4003 -1.6656 0.6121 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
146 -1.8277 2.1449 0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
147 4.5427 2.8338 -0.8171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
148 3.6984 1.3936 1.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
149 4.6536 0.6022 1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
150 3.4952 2.1556 2.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
151 -0.2667 -3.5429 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
152 0.1272 -2.0965 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
153 1 2 2 0 | |
154 1 6 1 0 | |
155 2 3 1 0 | |
156 2 13 1 0 | |
157 3 4 2 0 | |
158 4 5 1 0 | |
159 4 20 1 0 | |
160 5 6 2 0 | |
161 5 7 1 0 | |
162 6 14 1 0 | |
163 7 8 2 0 | |
164 7 12 1 0 | |
165 8 9 1 0 | |
166 9 10 2 0 | |
167 9 16 1 0 | |
168 10 11 1 0 | |
169 10 15 1 0 | |
170 11 12 2 0 | |
171 16 17 2 0 | |
172 16 18 1 0 | |
173 19 20 1 0 | |
174 M CHG 2 16 1 18 -1 | |
175 M END | |
176 > <Name> (3) | |
177 1-302325 | |
178 | |
179 > <Family> (3) | |
180 A | |
181 | |
182 > <PC_uM> (3) | |
183 0.850000 | |
184 | |
185 > <TG_uM> (3) | |
186 0.013000 | |
187 | |
188 > <RL_uM> (3) | |
189 0.015000 | |
190 | |
191 > <set> (3) | |
192 1 | |
193 | |
194 > <Similarity> (3) | |
195 0.76733254994124556 | |
196 | |
197 $$$$ | |
198 1-330465 | |
199 RDKit 3D | |
200 | |
201 22 23 0 0 0 0 0 0 0 0999 V2000 | |
202 -3.8931 -0.0494 1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
203 -4.2372 -1.1798 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
204 -3.4473 -1.8485 0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
205 -2.2124 -1.3412 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
206 -1.7544 -0.1644 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
207 -2.6615 0.4387 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
208 -0.4229 0.4010 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
209 0.7052 -0.0629 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
210 1.9880 0.4567 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
211 2.1274 1.4820 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
212 1.0165 1.9595 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
213 -0.2489 1.4214 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
214 -5.4764 -1.6863 1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
215 -2.3798 1.6336 2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
216 3.6702 2.1892 -0.5496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
217 -1.6148 -1.6688 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
218 -1.3884 -2.1320 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
219 3.0930 -0.0193 1.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
220 3.4130 -1.1575 1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
221 4.4906 -1.6828 1.7277 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
222 5.3683 -0.8746 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
223 5.0115 -2.9292 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
224 1 2 2 0 | |
225 1 6 1 0 | |
226 2 3 1 0 | |
227 2 13 1 0 | |
228 3 4 2 0 | |
229 4 5 1 0 | |
230 4 17 1 0 | |
231 5 6 2 0 | |
232 5 7 1 0 | |
233 6 14 1 0 | |
234 7 8 2 0 | |
235 7 12 1 0 | |
236 8 9 1 0 | |
237 9 10 2 0 | |
238 9 18 1 0 | |
239 10 11 1 0 | |
240 10 15 1 0 | |
241 11 12 2 0 | |
242 16 17 1 0 | |
243 18 19 2 0 | |
244 19 20 1 0 | |
245 20 21 1 0 | |
246 20 22 1 0 | |
247 M END | |
248 > <Name> (4) | |
249 1-330465 | |
250 | |
251 > <Family> (4) | |
252 A | |
253 | |
254 > <PC_uM> (4) | |
255 2.800000 | |
256 | |
257 > <TG_uM> (4) | |
258 0.310000 | |
259 | |
260 > <RL_uM> (4) | |
261 18.900000 | |
262 | |
263 > <set> (4) | |
264 0 | |
265 | |
266 > <Similarity> (4) | |
267 0.78485576923076927 | |
268 | |
269 $$$$ | |
270 1-372950 | |
271 RDKit 3D | |
272 | |
273 22 23 0 0 0 0 0 0 0 0999 V2000 | |
274 -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
275 -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
276 -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
277 -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
278 -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
279 -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
280 -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
281 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
282 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
283 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
284 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
285 -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
286 -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
287 -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
288 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
289 -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
290 -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
291 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
292 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
293 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
294 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
295 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
296 1 2 2 0 | |
297 1 6 1 0 | |
298 2 3 1 0 | |
299 2 13 1 0 | |
300 3 4 2 0 | |
301 4 5 1 0 | |
302 4 17 1 0 | |
303 5 6 2 0 | |
304 5 7 1 0 | |
305 6 14 1 0 | |
306 7 8 2 0 | |
307 7 12 1 0 | |
308 8 9 1 0 | |
309 9 10 2 0 | |
310 9 18 1 0 | |
311 10 11 1 0 | |
312 10 15 1 0 | |
313 11 12 2 0 | |
314 16 17 1 0 | |
315 18 19 2 0 | |
316 19 20 1 0 | |
317 20 21 1 0 | |
318 20 22 1 0 | |
319 M END | |
320 > <Name> (5) | |
321 1-372950 | |
322 | |
323 > <Family> (5) | |
324 A | |
325 | |
326 > <PC_uM> (5) | |
327 10.600000 | |
328 | |
329 > <TG_uM> (5) | |
330 1.600000 | |
331 | |
332 > <RL_uM> (5) | |
333 3.500000 | |
334 | |
335 > <set> (5) | |
336 1 | |
337 | |
338 > <Similarity> (5) | |
339 0.77645659928656363 | |
340 | |
341 $$$$ | |
342 1-372955 | |
343 RDKit 3D | |
344 | |
345 22 24 0 0 0 0 0 0 0 0999 V2000 | |
346 -4.2097 -1.4619 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
347 -4.2365 -2.7260 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
348 -3.1843 -3.3751 -0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
349 -2.0093 -2.7006 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
350 -1.8737 -1.3746 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
351 -3.0378 -0.8047 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
352 -0.6095 -0.6312 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
353 0.3670 -0.7409 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
354 1.5764 -0.0360 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
355 1.8549 0.8117 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
356 0.8671 0.9112 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
357 -0.3437 0.2091 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
358 -5.4149 -3.4007 -0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
359 -3.0867 0.5148 -1.5734 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
360 3.0530 1.5150 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
361 -0.8167 -3.3428 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
362 -0.8709 -3.4885 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
363 4.2391 1.0654 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
364 5.5158 1.5718 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
365 5.4797 3.0810 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
366 4.2357 3.4746 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
367 2.9631 2.9672 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
368 1 2 2 0 | |
369 1 6 1 0 | |
370 2 3 1 0 | |
371 2 13 1 0 | |
372 3 4 2 0 | |
373 4 5 1 0 | |
374 4 17 1 0 | |
375 5 6 2 0 | |
376 5 7 1 0 | |
377 6 14 1 0 | |
378 7 8 2 0 | |
379 7 12 1 0 | |
380 8 9 1 0 | |
381 9 10 2 0 | |
382 10 11 1 0 | |
383 10 15 1 0 | |
384 11 12 2 0 | |
385 15 18 1 0 | |
386 15 22 1 0 | |
387 16 17 1 0 | |
388 18 19 1 0 | |
389 19 20 1 0 | |
390 20 21 1 0 | |
391 21 22 1 0 | |
392 M END | |
393 > <Name> (6) | |
394 1-372955 | |
395 | |
396 > <Family> (6) | |
397 A | |
398 | |
399 > <PC_uM> (6) | |
400 12.000000 | |
401 | |
402 > <TG_uM> (6) | |
403 67.600000 | |
404 | |
405 > <RL_uM> (6) | |
406 0.940000 | |
407 | |
408 > <set> (6) | |
409 2 | |
410 | |
411 > <Similarity> (6) | |
412 0.7807351077313055 | |
413 | |
414 $$$$ | |
415 2-24a | |
416 RDKit 3D | |
417 | |
418 25 27 0 0 0 0 0 0 0 0999 V2000 | |
419 -4.7152 -0.5188 1.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
420 -5.1642 -1.6012 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
421 -4.5344 -2.1934 -0.6235 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
422 -3.3603 -1.6538 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
423 -2.8050 -0.5200 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
424 -3.5429 0.0009 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
425 -1.5402 0.0806 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
426 -0.3068 -0.4117 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
427 0.9220 0.1361 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
428 0.8886 1.2164 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
429 -0.3291 1.7224 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
430 -1.5339 1.1616 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
431 -6.3441 -2.1382 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
432 -3.1508 1.1446 1.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
433 2.3329 1.9187 -2.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
434 -3.1896 -1.7980 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
435 -2.7198 -2.3592 -2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
436 2.0889 -0.3802 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
437 2.8447 0.4656 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
438 4.0813 -0.2742 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
439 5.2042 -0.3662 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
440 6.3449 -1.0545 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
441 6.3735 -1.6615 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
442 5.2609 -1.5856 2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
443 4.1185 -0.8984 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
444 1 2 2 0 | |
445 1 6 1 0 | |
446 2 3 1 0 | |
447 2 13 1 0 | |
448 3 4 2 0 | |
449 4 5 1 0 | |
450 4 17 1 0 | |
451 5 6 2 0 | |
452 5 7 1 0 | |
453 6 14 1 0 | |
454 7 8 2 0 | |
455 7 12 1 0 | |
456 8 9 1 0 | |
457 9 10 2 0 | |
458 9 18 1 0 | |
459 10 11 1 0 | |
460 10 15 1 0 | |
461 11 12 2 0 | |
462 16 17 1 0 | |
463 18 19 1 0 | |
464 19 20 1 0 | |
465 20 21 2 0 | |
466 20 25 1 0 | |
467 21 22 1 0 | |
468 22 23 2 0 | |
469 23 24 1 0 | |
470 24 25 2 0 | |
471 M END | |
472 > <Name> (7) | |
473 2-24a | |
474 | |
475 > <Family> (7) | |
476 A | |
477 | |
478 > <PC_uM> (7) | |
479 0.120000 | |
480 | |
481 > <TG_uM> (7) | |
482 0.070000 | |
483 | |
484 > <RL_uM> (7) | |
485 0.630000 | |
486 | |
487 > <set> (7) | |
488 1 | |
489 | |
490 > <Similarity> (7) | |
491 0.75143843498273877 | |
492 | |
493 $$$$ | |
494 3-8 | |
495 RDKit 3D | |
496 | |
497 20 21 0 0 0 0 0 0 0 0999 V2000 | |
498 -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
499 -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
500 -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
501 -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
502 -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
503 -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
504 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
505 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
506 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
507 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
508 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
509 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
510 -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
511 -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
512 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
513 -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
514 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
515 3.6950 1.4011 1.7685 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
516 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
517 4.2739 0.3241 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
518 1 2 2 0 | |
519 1 6 1 0 | |
520 2 3 1 0 | |
521 2 13 1 0 | |
522 3 4 2 0 | |
523 4 5 1 0 | |
524 4 17 1 0 | |
525 5 6 2 0 | |
526 5 7 1 0 | |
527 6 14 1 0 | |
528 7 8 2 0 | |
529 7 12 1 0 | |
530 8 9 1 0 | |
531 9 10 2 0 | |
532 9 18 1 0 | |
533 10 11 1 0 | |
534 10 15 1 0 | |
535 11 12 2 0 | |
536 16 17 1 0 | |
537 18 19 2 0 | |
538 18 20 1 0 | |
539 M CHG 2 18 1 20 -1 | |
540 M END | |
541 > <Name> (8) | |
542 3-8 | |
543 | |
544 > <Family> (8) | |
545 A | |
546 | |
547 > <PC_uM> (8) | |
548 0.850000 | |
549 | |
550 > <TG_uM> (8) | |
551 0.013000 | |
552 | |
553 > <RL_uM> (8) | |
554 0.015000 | |
555 | |
556 > <set> (8) | |
557 0 | |
558 | |
559 > <Similarity> (8) | |
560 0.76733254994124556 | |
561 | |
562 $$$$ | |
563 4-4a | |
564 RDKit 3D | |
565 | |
566 22 23 0 0 0 0 0 0 0 0999 V2000 | |
567 -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
568 -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
569 -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
570 -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
571 -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
572 -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
573 -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
574 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
575 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
576 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
577 -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
578 -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
579 -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
580 -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
581 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
582 -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
583 -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
584 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
585 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
586 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
587 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
588 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
589 1 2 2 0 | |
590 1 6 1 0 | |
591 2 3 1 0 | |
592 2 13 1 0 | |
593 3 4 2 0 | |
594 4 5 1 0 | |
595 4 17 1 0 | |
596 5 6 2 0 | |
597 5 7 1 0 | |
598 6 14 1 0 | |
599 7 8 2 0 | |
600 7 12 1 0 | |
601 8 9 1 0 | |
602 9 10 2 0 | |
603 9 18 1 0 | |
604 10 11 1 0 | |
605 10 15 1 0 | |
606 11 12 2 0 | |
607 16 17 1 0 | |
608 18 19 2 0 | |
609 19 20 1 0 | |
610 20 21 1 0 | |
611 20 22 1 0 | |
612 M END | |
613 > <Name> (9) | |
614 4-4a | |
615 | |
616 > <Family> (9) | |
617 A | |
618 | |
619 > <PC_uM> (9) | |
620 2.800000 | |
621 | |
622 > <TG_uM> (9) | |
623 0.310000 | |
624 | |
625 > <RL_uM> (9) | |
626 18.900000 | |
627 | |
628 > <set> (9) | |
629 0 | |
630 | |
631 > <Similarity> (9) | |
632 0.78485576923076927 | |
633 | |
634 $$$$ | |
635 4-4b | |
636 RDKit 3D | |
637 | |
638 22 23 0 0 0 0 0 0 0 0999 V2000 | |
639 -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
640 -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
641 -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
642 -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
643 -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
644 -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
645 -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
646 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
647 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
648 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
649 -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
650 -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
651 -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
652 -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
653 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
654 -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
655 -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
656 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
657 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
658 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
659 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
660 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
661 1 2 2 0 | |
662 1 6 1 0 | |
663 2 3 1 0 | |
664 2 13 1 0 | |
665 3 4 2 0 | |
666 4 5 1 0 | |
667 4 17 1 0 | |
668 5 6 2 0 | |
669 5 7 1 0 | |
670 6 14 1 0 | |
671 7 8 2 0 | |
672 7 12 1 0 | |
673 8 9 1 0 | |
674 9 10 2 0 | |
675 9 18 1 0 | |
676 10 11 1 0 | |
677 10 15 1 0 | |
678 11 12 2 0 | |
679 16 17 1 0 | |
680 18 19 2 0 | |
681 19 20 1 0 | |
682 20 21 1 0 | |
683 20 22 1 0 | |
684 M END | |
685 > <Name> (10) | |
686 4-4b | |
687 | |
688 > <Family> (10) | |
689 A | |
690 | |
691 > <PC_uM> (10) | |
692 10.600000 | |
693 | |
694 > <TG_uM> (10) | |
695 N/A | |
696 | |
697 > <RL_uM> (10) | |
698 3.500000 | |
699 | |
700 > <set> (10) | |
701 0 | |
702 | |
703 > <Similarity> (10) | |
704 0.77645659928656363 | |
705 | |
706 $$$$ | |
707 4-4c | |
708 RDKit 3D | |
709 | |
710 21 22 0 0 0 0 0 0 0 0999 V2000 | |
711 -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
712 -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
713 -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
714 -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
715 -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
716 -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
717 -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
718 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
719 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
720 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
721 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
722 -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
723 -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
724 -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
725 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
726 -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
727 -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
728 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
729 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
730 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
731 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
732 1 2 2 0 | |
733 1 6 1 0 | |
734 2 3 1 0 | |
735 2 13 1 0 | |
736 3 4 2 0 | |
737 4 5 1 0 | |
738 4 17 1 0 | |
739 5 6 2 0 | |
740 5 7 1 0 | |
741 6 14 1 0 | |
742 7 8 2 0 | |
743 7 12 1 0 | |
744 8 9 1 0 | |
745 9 10 2 0 | |
746 9 18 1 0 | |
747 10 11 1 0 | |
748 10 15 1 0 | |
749 11 12 2 0 | |
750 16 17 1 0 | |
751 18 19 2 0 | |
752 19 20 1 0 | |
753 20 21 1 0 | |
754 M END | |
755 > <Name> (11) | |
756 4-4c | |
757 | |
758 > <Family> (11) | |
759 A | |
760 | |
761 > <PC_uM> (11) | |
762 4.600000 | |
763 | |
764 > <TG_uM> (11) | |
765 N/A | |
766 | |
767 > <RL_uM> (11) | |
768 2.300000 | |
769 | |
770 > <set> (11) | |
771 1 | |
772 | |
773 > <Similarity> (11) | |
774 0.79537149817295982 | |
775 | |
776 $$$$ | |
777 4-10a | |
778 RDKit 3D | |
779 | |
780 23 24 0 0 0 0 0 0 0 0999 V2000 | |
781 -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
782 -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
783 -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
784 -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
785 -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
786 -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
787 -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
788 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
789 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
790 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
791 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
792 -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
793 -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
794 -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
795 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
796 -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
797 -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
798 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
799 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
800 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
801 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
802 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
803 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
804 1 2 2 0 | |
805 1 6 1 0 | |
806 2 3 1 0 | |
807 2 13 1 0 | |
808 3 4 2 0 | |
809 4 5 1 0 | |
810 4 17 1 0 | |
811 5 6 2 0 | |
812 5 7 1 0 | |
813 6 14 1 0 | |
814 7 8 2 0 | |
815 7 12 1 0 | |
816 8 9 1 0 | |
817 9 10 2 0 | |
818 9 18 1 0 | |
819 10 11 1 0 | |
820 10 15 1 0 | |
821 11 12 2 0 | |
822 16 17 1 0 | |
823 18 19 2 0 | |
824 19 20 1 0 | |
825 20 21 1 0 | |
826 20 22 1 0 | |
827 22 23 1 0 | |
828 M END | |
829 > <Name> (12) | |
830 4-10a | |
831 | |
832 > <Family> (12) | |
833 A | |
834 | |
835 > <PC_uM> (12) | |
836 14.100000 | |
837 | |
838 > <TG_uM> (12) | |
839 N/A | |
840 | |
841 > <RL_uM> (12) | |
842 202.000000 | |
843 | |
844 > <set> (12) | |
845 1 | |
846 | |
847 > <Similarity> (12) | |
848 0.76643192488262912 | |
849 | |
850 $$$$ | |
851 4-10b | |
852 RDKit 3D | |
853 | |
854 24 25 0 0 0 0 0 0 0 0999 V2000 | |
855 -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
856 -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
857 -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
858 -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
859 -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
860 -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
861 -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
862 -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
863 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
864 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
865 -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
866 -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
867 -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
868 -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
869 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
870 -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
871 -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
872 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
873 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
874 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
875 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
876 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
877 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
878 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
879 1 2 2 0 | |
880 1 6 1 0 | |
881 2 3 1 0 | |
882 2 13 1 0 | |
883 3 4 2 0 | |
884 4 5 1 0 | |
885 4 17 1 0 | |
886 5 6 2 0 | |
887 5 7 1 0 | |
888 6 14 1 0 | |
889 7 8 2 0 | |
890 7 12 1 0 | |
891 8 9 1 0 | |
892 9 10 2 0 | |
893 9 18 1 0 | |
894 10 11 1 0 | |
895 10 15 1 0 | |
896 11 12 2 0 | |
897 16 17 1 0 | |
898 18 19 2 0 | |
899 19 20 1 0 | |
900 20 21 1 0 | |
901 20 22 1 0 | |
902 22 23 1 0 | |
903 23 24 1 0 | |
904 M END | |
905 > <Name> (13) | |
906 4-10b | |
907 | |
908 > <Family> (13) | |
909 A | |
910 | |
911 > <PC_uM> (13) | |
912 10.200000 | |
913 | |
914 > <TG_uM> (13) | |
915 N/A | |
916 | |
917 > <RL_uM> (13) | |
918 >4 | |
919 | |
920 > <set> (13) | |
921 0 | |
922 | |
923 > <Similarity> (13) | |
924 0.75666280417149478 | |
925 | |
926 $$$$ | |
927 4-10c | |
928 RDKit 3D | |
929 | |
930 28 30 0 0 0 0 0 0 0 0999 V2000 | |
931 -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
932 -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
933 -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
934 -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
935 -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
936 -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
937 -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
938 -1.4538 0.1978 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
939 -0.2157 0.7946 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
940 -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
941 -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
942 -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
943 -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
944 -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
945 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
946 -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
947 -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
948 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
949 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
950 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
951 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
952 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
953 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
954 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
955 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
956 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
957 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
958 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
959 1 2 2 0 | |
960 1 6 1 0 | |
961 2 3 1 0 | |
962 2 13 1 0 | |
963 3 4 2 0 | |
964 4 5 1 0 | |
965 4 17 1 0 | |
966 5 6 2 0 | |
967 5 7 1 0 | |
968 6 14 1 0 | |
969 7 8 2 0 | |
970 7 12 1 0 | |
971 8 9 1 0 | |
972 9 10 2 0 | |
973 9 18 1 0 | |
974 10 11 1 0 | |
975 10 15 1 0 | |
976 11 12 2 0 | |
977 16 17 1 0 | |
978 18 19 2 0 | |
979 19 20 1 0 | |
980 20 21 1 0 | |
981 20 22 1 0 | |
982 22 23 1 0 | |
983 23 24 2 0 | |
984 23 28 1 0 | |
985 24 25 1 0 | |
986 25 26 2 0 | |
987 26 27 1 0 | |
988 27 28 2 0 | |
989 M END | |
990 > <Name> (14) | |
991 4-10c | |
992 | |
993 > <Family> (14) | |
994 A | |
995 | |
996 > <PC_uM> (14) | |
997 2.800000 | |
998 | |
999 > <TG_uM> (14) | |
1000 N/A | |
1001 | |
1002 > <RL_uM> (14) | |
1003 1.800000 | |
1004 | |
1005 > <set> (14) | |
1006 0 | |
1007 | |
1008 > <Similarity> (14) | |
1009 0.71522453450164292 | |
1010 | |
1011 $$$$ | |
1012 4-10d | |
1013 RDKit 3D | |
1014 | |
1015 28 29 0 0 0 0 0 0 0 0999 V2000 | |
1016 -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1017 -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1018 -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1019 -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1020 -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1021 -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1022 -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1023 -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1024 -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1025 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1026 -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1027 -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1028 -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1029 -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1030 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1031 -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1032 -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1033 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1034 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1035 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1036 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1037 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1038 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1039 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1040 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1041 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1042 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1043 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1044 1 2 2 0 | |
1045 1 6 1 0 | |
1046 2 3 1 0 | |
1047 2 13 1 0 | |
1048 3 4 2 0 | |
1049 4 5 1 0 | |
1050 4 17 1 0 | |
1051 5 6 2 0 | |
1052 5 7 1 0 | |
1053 6 14 1 0 | |
1054 7 8 2 0 | |
1055 7 12 1 0 | |
1056 8 9 1 0 | |
1057 9 10 2 0 | |
1058 9 18 1 0 | |
1059 10 11 1 0 | |
1060 10 15 1 0 | |
1061 11 12 2 0 | |
1062 16 17 1 0 | |
1063 18 19 2 0 | |
1064 19 20 1 0 | |
1065 20 21 1 0 | |
1066 20 22 1 0 | |
1067 22 23 1 0 | |
1068 23 24 1 0 | |
1069 24 25 1 0 | |
1070 24 26 1 0 | |
1071 25 28 1 0 | |
1072 26 27 1 0 | |
1073 M END | |
1074 > <Name> (15) | |
1075 4-10d | |
1076 | |
1077 > <Family> (15) | |
1078 A | |
1079 | |
1080 > <PC_uM> (15) | |
1081 18.200000 | |
1082 | |
1083 > <TG_uM> (15) | |
1084 N/A | |
1085 | |
1086 > <RL_uM> (15) | |
1087 17.300000 | |
1088 | |
1089 > <set> (15) | |
1090 1 | |
1091 | |
1092 > <Similarity> (15) | |
1093 0.73124300111982088 | |
1094 | |
1095 $$$$ | |
1096 4-10e | |
1097 RDKit 3D | |
1098 | |
1099 24 25 0 0 0 0 0 0 0 0999 V2000 | |
1100 -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1101 -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1102 -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1103 -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1104 -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1105 -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1106 -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1107 -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1108 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1109 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1110 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1111 -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1112 -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1113 -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1114 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1115 -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1116 -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1117 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1118 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1119 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1120 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1121 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1122 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1123 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1124 1 2 2 0 | |
1125 1 6 1 0 | |
1126 2 3 1 0 | |
1127 2 13 1 0 | |
1128 3 4 2 0 | |
1129 4 5 1 0 | |
1130 4 17 1 0 | |
1131 5 6 2 0 | |
1132 5 7 1 0 | |
1133 6 14 1 0 | |
1134 7 8 2 0 | |
1135 7 12 1 0 | |
1136 8 9 1 0 | |
1137 9 10 2 0 | |
1138 9 18 1 0 | |
1139 10 11 1 0 | |
1140 10 15 1 0 | |
1141 11 12 2 0 | |
1142 16 17 1 0 | |
1143 18 19 2 0 | |
1144 19 20 1 0 | |
1145 20 21 1 0 | |
1146 20 22 1 0 | |
1147 21 24 1 0 | |
1148 22 23 1 0 | |
1149 M END | |
1150 > <Name> (16) | |
1151 4-10e | |
1152 | |
1153 > <Family> (16) | |
1154 A | |
1155 | |
1156 > <PC_uM> (16) | |
1157 29.300000 | |
1158 | |
1159 > <TG_uM> (16) | |
1160 N/A | |
1161 | |
1162 > <RL_uM> (16) | |
1163 17.700000 | |
1164 | |
1165 > <set> (16) | |
1166 0 | |
1167 | |
1168 > <Similarity> (16) | |
1169 0.76196032672112024 | |
1170 | |
1171 $$$$ | |
1172 4-10f | |
1173 RDKit 3D | |
1174 | |
1175 28 29 0 0 0 0 0 0 0 0999 V2000 | |
1176 -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1177 -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1178 -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1179 -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1180 -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1181 -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1182 -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1183 -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1184 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1185 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1186 -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1187 -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1188 -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1189 -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1190 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1191 -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1192 -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1193 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1194 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1195 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1196 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1197 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1198 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1199 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1200 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1201 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1202 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1203 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1204 1 2 2 0 | |
1205 1 6 1 0 | |
1206 2 3 1 0 | |
1207 2 13 1 0 | |
1208 3 4 2 0 | |
1209 4 5 1 0 | |
1210 4 17 1 0 | |
1211 5 6 2 0 | |
1212 5 7 1 0 | |
1213 6 14 1 0 | |
1214 7 8 2 0 | |
1215 7 12 1 0 | |
1216 8 9 1 0 | |
1217 9 10 2 0 | |
1218 9 18 1 0 | |
1219 10 11 1 0 | |
1220 10 15 1 0 | |
1221 11 12 2 0 | |
1222 16 17 1 0 | |
1223 18 19 2 0 | |
1224 19 20 1 0 | |
1225 20 21 1 0 | |
1226 20 22 1 0 | |
1227 21 24 1 0 | |
1228 21 25 1 0 | |
1229 21 26 1 0 | |
1230 22 23 1 0 | |
1231 22 27 1 0 | |
1232 22 28 1 0 | |
1233 M END | |
1234 > <Name> (17) | |
1235 4-10f | |
1236 | |
1237 > <Family> (17) | |
1238 A | |
1239 | |
1240 > <PC_uM> (17) | |
1241 >11 | |
1242 | |
1243 > <TG_uM> (17) | |
1244 N/A | |
1245 | |
1246 > <RL_uM> (17) | |
1247 >11 | |
1248 | |
1249 > <set> (17) | |
1250 0 | |
1251 | |
1252 > <Similarity> (17) | |
1253 0.73124300111982088 | |
1254 | |
1255 $$$$ | |
1256 4-10g | |
1257 RDKit 3D | |
1258 | |
1259 24 26 0 0 0 0 0 0 0 0999 V2000 | |
1260 -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1261 -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1262 -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1263 -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1264 -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1265 -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1266 -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1267 -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1268 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1269 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1270 -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1271 -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1272 -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1273 -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1274 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1275 -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1276 -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1277 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1278 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1279 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1280 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1281 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1282 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1283 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1284 1 2 2 0 | |
1285 1 6 1 0 | |
1286 2 3 1 0 | |
1287 2 13 1 0 | |
1288 3 4 2 0 | |
1289 4 5 1 0 | |
1290 4 17 1 0 | |
1291 5 6 2 0 | |
1292 5 7 1 0 | |
1293 6 14 1 0 | |
1294 7 8 2 0 | |
1295 7 12 1 0 | |
1296 8 9 1 0 | |
1297 9 10 2 0 | |
1298 9 18 1 0 | |
1299 10 11 1 0 | |
1300 10 15 1 0 | |
1301 11 12 2 0 | |
1302 16 17 1 0 | |
1303 18 19 2 0 | |
1304 19 20 1 0 | |
1305 20 21 1 0 | |
1306 20 24 1 0 | |
1307 21 22 1 0 | |
1308 22 23 1 0 | |
1309 23 24 1 0 | |
1310 M END | |
1311 > <Name> (18) | |
1312 4-10g | |
1313 | |
1314 > <Family> (18) | |
1315 A | |
1316 | |
1317 > <PC_uM> (18) | |
1318 >11 | |
1319 | |
1320 > <TG_uM> (18) | |
1321 N/A | |
1322 | |
1323 > <RL_uM> (18) | |
1324 >11 | |
1325 | |
1326 > <set> (18) | |
1327 1 | |
1328 | |
1329 > <Similarity> (18) | |
1330 0.74628571428571433 | |
1331 | |
1332 $$$$ | |
1333 4-10h | |
1334 RDKit 3D | |
1335 | |
1336 25 27 0 0 0 0 0 0 0 0999 V2000 | |
1337 -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1338 -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1339 -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1340 -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1341 -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1342 -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1343 -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1344 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1345 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1346 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1347 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1348 -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1349 -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1350 -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1351 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1352 -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1353 -1.5246 -2.2592 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1354 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1355 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1356 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1357 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1358 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1359 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1360 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1361 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1362 1 2 2 0 | |
1363 1 6 1 0 | |
1364 2 3 1 0 | |
1365 2 13 1 0 | |
1366 3 4 2 0 | |
1367 4 5 1 0 | |
1368 4 17 1 0 | |
1369 5 6 2 0 | |
1370 5 7 1 0 | |
1371 6 14 1 0 | |
1372 7 8 2 0 | |
1373 7 12 1 0 | |
1374 8 9 1 0 | |
1375 9 10 2 0 | |
1376 9 18 1 0 | |
1377 10 11 1 0 | |
1378 10 15 1 0 | |
1379 11 12 2 0 | |
1380 16 17 1 0 | |
1381 18 19 2 0 | |
1382 19 20 1 0 | |
1383 20 21 1 0 | |
1384 20 23 1 0 | |
1385 21 24 1 0 | |
1386 22 23 1 0 | |
1387 22 25 1 0 | |
1388 24 25 1 0 | |
1389 M END | |
1390 > <Name> (19) | |
1391 4-10h | |
1392 | |
1393 > <Family> (19) | |
1394 A | |
1395 | |
1396 > <PC_uM> (19) | |
1397 40.400000 | |
1398 | |
1399 > <TG_uM> (19) | |
1400 N/A | |
1401 | |
1402 > <RL_uM> (19) | |
1403 66.800000 | |
1404 | |
1405 > <set> (19) | |
1406 0 | |
1407 | |
1408 > <Similarity> (19) | |
1409 0.73536036036036034 | |
1410 | |
1411 $$$$ | |
1412 4-10i | |
1413 RDKit 3D | |
1414 | |
1415 26 28 0 0 0 0 0 0 0 0999 V2000 | |
1416 -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1417 -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1418 -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1419 -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1420 -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1421 -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1422 -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1423 -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1424 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1425 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1426 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1427 -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1428 -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1429 -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1430 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1431 -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1432 -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1433 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1434 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1435 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1436 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1437 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1438 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1439 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1440 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1441 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1442 1 2 2 0 | |
1443 1 6 1 0 | |
1444 2 3 1 0 | |
1445 2 13 1 0 | |
1446 3 4 2 0 | |
1447 4 5 1 0 | |
1448 4 17 1 0 | |
1449 5 6 2 0 | |
1450 5 7 1 0 | |
1451 6 14 1 0 | |
1452 7 8 2 0 | |
1453 7 12 1 0 | |
1454 8 9 1 0 | |
1455 9 10 2 0 | |
1456 9 18 1 0 | |
1457 10 11 1 0 | |
1458 10 15 1 0 | |
1459 11 12 2 0 | |
1460 16 17 1 0 | |
1461 18 19 2 0 | |
1462 19 20 1 0 | |
1463 20 21 1 0 | |
1464 20 23 1 0 | |
1465 21 24 1 0 | |
1466 22 23 1 0 | |
1467 22 25 1 0 | |
1468 24 25 1 0 | |
1469 25 26 1 0 | |
1470 M END | |
1471 > <Name> (20) | |
1472 4-10i | |
1473 | |
1474 > <Family> (20) | |
1475 A | |
1476 | |
1477 > <PC_uM> (20) | |
1478 8.500000 | |
1479 | |
1480 > <TG_uM> (20) | |
1481 N/A | |
1482 | |
1483 > <RL_uM> (20) | |
1484 16.200000 | |
1485 | |
1486 > <set> (20) | |
1487 1 | |
1488 | |
1489 > <Similarity> (20) | |
1490 0.72555555555555551 | |
1491 | |
1492 $$$$ | |
1493 4-10j | |
1494 RDKit 3D | |
1495 | |
1496 26 28 0 0 0 0 0 0 0 0999 V2000 | |
1497 -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1498 -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1499 -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1500 -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1501 -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1502 -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1503 -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1504 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1505 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1506 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1507 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1508 -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1509 -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1510 -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1511 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1512 -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1513 -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1514 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1515 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1516 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1517 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1518 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1519 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1520 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1521 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1522 7.4054 -0.8656 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1523 1 2 2 0 | |
1524 1 6 1 0 | |
1525 2 3 1 0 | |
1526 2 13 1 0 | |
1527 3 4 2 0 | |
1528 4 5 1 0 | |
1529 4 17 1 0 | |
1530 5 6 2 0 | |
1531 5 7 1 0 | |
1532 6 14 1 0 | |
1533 7 8 2 0 | |
1534 7 12 1 0 | |
1535 8 9 1 0 | |
1536 9 10 2 0 | |
1537 9 18 1 0 | |
1538 10 11 1 0 | |
1539 10 15 1 0 | |
1540 11 12 2 0 | |
1541 16 17 1 0 | |
1542 18 19 2 0 | |
1543 19 20 1 0 | |
1544 20 21 1 0 | |
1545 20 23 1 0 | |
1546 21 24 1 0 | |
1547 22 23 1 0 | |
1548 22 25 1 0 | |
1549 24 25 1 0 | |
1550 25 26 1 0 | |
1551 M END | |
1552 > <Name> (21) | |
1553 4-10j | |
1554 | |
1555 > <Family> (21) | |
1556 A | |
1557 | |
1558 > <PC_uM> (21) | |
1559 3.300000 | |
1560 | |
1561 > <TG_uM> (21) | |
1562 N/A | |
1563 | |
1564 > <RL_uM> (21) | |
1565 7.200000 | |
1566 | |
1567 > <set> (21) | |
1568 0 | |
1569 | |
1570 > <Similarity> (21) | |
1571 0.71055495103373234 | |
1572 | |
1573 $$$$ | |
1574 4-10k | |
1575 RDKit 3D | |
1576 | |
1577 25 27 0 0 0 0 0 0 0 0999 V2000 | |
1578 -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1579 -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1580 -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1581 -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1582 -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1583 -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1584 -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1585 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1586 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1587 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1588 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1589 -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1590 -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1591 -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1592 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1593 -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1594 -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1595 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1596 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1597 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1598 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1599 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1600 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1601 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1602 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1603 1 2 2 0 | |
1604 1 6 1 0 | |
1605 2 3 1 0 | |
1606 2 13 1 0 | |
1607 3 4 2 0 | |
1608 4 5 1 0 | |
1609 4 17 1 0 | |
1610 5 6 2 0 | |
1611 5 7 1 0 | |
1612 6 14 1 0 | |
1613 7 8 2 0 | |
1614 7 12 1 0 | |
1615 8 9 1 0 | |
1616 9 10 2 0 | |
1617 9 18 1 0 | |
1618 10 11 1 0 | |
1619 10 15 1 0 | |
1620 11 12 2 0 | |
1621 16 17 1 0 | |
1622 18 19 2 0 | |
1623 19 20 1 0 | |
1624 20 21 1 0 | |
1625 20 23 1 0 | |
1626 21 24 1 0 | |
1627 22 23 1 0 | |
1628 22 25 1 0 | |
1629 24 25 1 0 | |
1630 M END | |
1631 > <Name> (22) | |
1632 4-10k | |
1633 | |
1634 > <Family> (22) | |
1635 A | |
1636 | |
1637 > <PC_uM> (22) | |
1638 1.700000 | |
1639 | |
1640 > <TG_uM> (22) | |
1641 N/A | |
1642 | |
1643 > <RL_uM> (22) | |
1644 26.300000 | |
1645 | |
1646 > <set> (22) | |
1647 1 | |
1648 | |
1649 > <Similarity> (22) | |
1650 0.7386877828054299 | |
1651 | |
1652 $$$$ | |
1653 4-10l | |
1654 RDKit 3D | |
1655 | |
1656 24 25 0 0 0 0 0 0 0 0999 V2000 | |
1657 -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1658 -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1659 -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1660 -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1661 -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1662 -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1663 -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1664 -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1665 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1666 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1667 -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1668 -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1669 -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1670 -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1671 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1672 -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1673 -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1674 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1675 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1676 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1677 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1678 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1679 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1680 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1681 1 2 2 0 | |
1682 1 6 1 0 | |
1683 2 3 1 0 | |
1684 2 13 1 0 | |
1685 3 4 2 0 | |
1686 4 5 1 0 | |
1687 4 17 1 0 | |
1688 5 6 2 0 | |
1689 5 7 1 0 | |
1690 6 14 1 0 | |
1691 7 8 2 0 | |
1692 7 12 1 0 | |
1693 8 9 1 0 | |
1694 9 10 2 0 | |
1695 9 18 1 0 | |
1696 10 11 1 0 | |
1697 10 15 1 0 | |
1698 11 12 2 0 | |
1699 16 17 1 0 | |
1700 18 19 2 0 | |
1701 19 20 1 0 | |
1702 20 21 1 0 | |
1703 20 22 1 0 | |
1704 22 23 1 0 | |
1705 23 24 1 0 | |
1706 M END | |
1707 > <Name> (23) | |
1708 4-10l | |
1709 | |
1710 > <Family> (23) | |
1711 A | |
1712 | |
1713 > <PC_uM> (23) | |
1714 3.500000 | |
1715 | |
1716 > <TG_uM> (23) | |
1717 N/A | |
1718 | |
1719 > <RL_uM> (23) | |
1720 27.900000 | |
1721 | |
1722 > <set> (23) | |
1723 0 | |
1724 | |
1725 > <Similarity> (23) | |
1726 0.7584204413472706 | |
1727 | |
1728 $$$$ | |
1729 4-10m | |
1730 RDKit 3D | |
1731 | |
1732 25 26 0 0 0 0 0 0 0 0999 V2000 | |
1733 -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1734 -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1735 -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1736 -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1737 -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1738 -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1739 -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1740 -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1741 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1742 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1743 -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1744 -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1745 -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1746 -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1747 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1748 -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1749 -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1750 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1751 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1752 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1753 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1754 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1755 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1756 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1757 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1758 1 2 2 0 | |
1759 1 6 1 0 | |
1760 2 3 1 0 | |
1761 2 13 1 0 | |
1762 3 4 2 0 | |
1763 4 5 1 0 | |
1764 4 17 1 0 | |
1765 5 6 2 0 | |
1766 5 7 1 0 | |
1767 6 14 1 0 | |
1768 7 8 2 0 | |
1769 7 12 1 0 | |
1770 8 9 1 0 | |
1771 9 10 2 0 | |
1772 9 18 1 0 | |
1773 10 11 1 0 | |
1774 10 15 1 0 | |
1775 11 12 2 0 | |
1776 16 17 1 0 | |
1777 18 19 2 0 | |
1778 19 20 1 0 | |
1779 20 21 1 0 | |
1780 20 22 1 0 | |
1781 21 25 1 0 | |
1782 22 23 1 0 | |
1783 23 24 1 0 | |
1784 M END | |
1785 > <Name> (24) | |
1786 4-10m | |
1787 | |
1788 > <Family> (24) | |
1789 A | |
1790 | |
1791 > <PC_uM> (24) | |
1792 11.500000 | |
1793 | |
1794 > <TG_uM> (24) | |
1795 N/A | |
1796 | |
1797 > <RL_uM> (24) | |
1798 27.000000 | |
1799 | |
1800 > <set> (24) | |
1801 1 | |
1802 | |
1803 > <Similarity> (24) | |
1804 0.75057471264367814 | |
1805 | |
1806 $$$$ | |
1807 4-10n | |
1808 RDKit 3D | |
1809 | |
1810 26 27 0 0 0 0 0 0 0 0999 V2000 | |
1811 -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1812 -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1813 -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1814 -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1815 -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1816 -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1817 -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1818 -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1819 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1820 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1821 -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1822 -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1823 -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1824 -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1825 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1826 -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1827 -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1828 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1829 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1830 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1831 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1832 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1833 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1834 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1835 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1836 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1837 1 2 2 0 | |
1838 1 6 1 0 | |
1839 2 3 1 0 | |
1840 2 13 1 0 | |
1841 3 4 2 0 | |
1842 4 5 1 0 | |
1843 4 17 1 0 | |
1844 5 6 2 0 | |
1845 5 7 1 0 | |
1846 6 14 1 0 | |
1847 7 8 2 0 | |
1848 7 12 1 0 | |
1849 8 9 1 0 | |
1850 9 10 2 0 | |
1851 9 18 1 0 | |
1852 10 11 1 0 | |
1853 10 15 1 0 | |
1854 11 12 2 0 | |
1855 16 17 1 0 | |
1856 18 19 2 0 | |
1857 19 20 1 0 | |
1858 20 21 1 0 | |
1859 20 22 1 0 | |
1860 21 25 1 0 | |
1861 22 23 1 0 | |
1862 23 24 1 0 | |
1863 25 26 1 0 | |
1864 M END | |
1865 > <Name> (25) | |
1866 4-10n | |
1867 | |
1868 > <Family> (25) | |
1869 A | |
1870 | |
1871 > <PC_uM> (25) | |
1872 2.500000 | |
1873 | |
1874 > <TG_uM> (25) | |
1875 N/A | |
1876 | |
1877 > <RL_uM> (25) | |
1878 0.440000 | |
1879 | |
1880 > <set> (25) | |
1881 0 | |
1882 | |
1883 > <Similarity> (25) | |
1884 0.73702031602708806 | |
1885 | |
1886 $$$$ | |
1887 4-10o | |
1888 RDKit 3D | |
1889 | |
1890 27 28 0 0 0 0 0 0 0 0999 V2000 | |
1891 -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1892 -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1893 -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1894 -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1895 -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1896 -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1897 -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1898 -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1899 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1900 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1901 -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1902 -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1903 -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1904 -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1905 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1906 -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1907 -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1908 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1909 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1910 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1911 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1912 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1913 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1914 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1915 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1916 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1917 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1918 1 2 2 0 | |
1919 1 6 1 0 | |
1920 2 3 1 0 | |
1921 2 13 1 0 | |
1922 3 4 2 0 | |
1923 4 5 1 0 | |
1924 4 17 1 0 | |
1925 5 6 2 0 | |
1926 5 7 1 0 | |
1927 6 14 1 0 | |
1928 7 8 2 0 | |
1929 7 12 1 0 | |
1930 8 9 1 0 | |
1931 9 10 2 0 | |
1932 9 18 1 0 | |
1933 10 11 1 0 | |
1934 10 15 1 0 | |
1935 11 12 2 0 | |
1936 16 17 1 0 | |
1937 18 19 2 0 | |
1938 19 20 1 0 | |
1939 20 21 1 0 | |
1940 20 22 1 0 | |
1941 21 25 1 0 | |
1942 21 26 1 0 | |
1943 21 27 1 0 | |
1944 22 23 1 0 | |
1945 23 24 1 0 | |
1946 M END | |
1947 > <Name> (26) | |
1948 4-10o | |
1949 | |
1950 > <Family> (26) | |
1951 A | |
1952 | |
1953 > <PC_uM> (26) | |
1954 4.900000 | |
1955 | |
1956 > <TG_uM> (26) | |
1957 N/A | |
1958 | |
1959 > <RL_uM> (26) | |
1960 10.300000 | |
1961 | |
1962 > <set> (26) | |
1963 0 | |
1964 | |
1965 > <Similarity> (26) | |
1966 0.72314507198228128 | |
1967 | |
1968 $$$$ | |
1969 4-10q | |
1970 RDKit 3D | |
1971 | |
1972 26 27 0 0 0 0 0 0 0 0999 V2000 | |
1973 -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1974 -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1975 -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1976 -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1977 -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1978 -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1979 -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1980 -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1981 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1982 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1983 -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1984 -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1985 -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1986 -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1987 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1988 -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1989 -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1990 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1991 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1992 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1993 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1994 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1995 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1996 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1997 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1998 5.4967 -3.0138 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1999 1 2 2 0 | |
2000 1 6 1 0 | |
2001 2 3 1 0 | |
2002 2 13 1 0 | |
2003 3 4 2 0 | |
2004 4 5 1 0 | |
2005 4 17 1 0 | |
2006 5 6 2 0 | |
2007 5 7 1 0 | |
2008 6 14 1 0 | |
2009 7 8 2 0 | |
2010 7 12 1 0 | |
2011 8 9 1 0 | |
2012 9 10 2 0 | |
2013 9 18 1 0 | |
2014 10 11 1 0 | |
2015 10 15 1 0 | |
2016 11 12 2 0 | |
2017 16 17 1 0 | |
2018 18 19 2 0 | |
2019 19 20 1 0 | |
2020 20 21 1 0 | |
2021 20 22 1 0 | |
2022 21 25 1 0 | |
2023 22 23 1 0 | |
2024 23 24 1 0 | |
2025 25 26 1 0 | |
2026 M END | |
2027 > <Name> (27) | |
2028 4-10q | |
2029 | |
2030 > <Family> (27) | |
2031 A | |
2032 | |
2033 > <PC_uM> (27) | |
2034 0.440000 | |
2035 | |
2036 > <TG_uM> (27) | |
2037 N/A | |
2038 | |
2039 > <RL_uM> (27) | |
2040 5.000000 | |
2041 | |
2042 > <set> (27) | |
2043 0 | |
2044 | |
2045 > <Similarity> (27) | |
2046 0.74971297359357059 | |
2047 | |
2048 $$$$ | |
2049 4-10r | |
2050 RDKit 3D | |
2051 | |
2052 28 29 0 0 0 0 0 0 0 0999 V2000 | |
2053 -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2054 -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2055 -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2056 -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2057 -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2058 -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2059 -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2060 -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2061 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2062 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2063 -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2064 -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2065 -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2066 -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2067 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2068 -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2069 -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2070 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2071 2.0178 -0.2647 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2072 3.0815 -0.6028 0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2073 3.6156 -1.9510 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2074 3.7999 0.3621 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2075 4.7930 1.2344 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2076 5.4207 2.1514 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2077 4.4384 -2.1159 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2078 4.8927 -3.4740 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2079 6.3390 3.0019 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2080 5.6686 -3.6694 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2081 1 2 2 0 | |
2082 1 6 1 0 | |
2083 2 3 1 0 | |
2084 2 13 1 0 | |
2085 3 4 2 0 | |
2086 4 5 1 0 | |
2087 4 17 1 0 | |
2088 5 6 2 0 | |
2089 5 7 1 0 | |
2090 6 14 1 0 | |
2091 7 8 2 0 | |
2092 7 12 1 0 | |
2093 8 9 1 0 | |
2094 9 10 2 0 | |
2095 9 18 1 0 | |
2096 10 11 1 0 | |
2097 10 15 1 0 | |
2098 11 12 2 0 | |
2099 16 17 1 0 | |
2100 18 19 2 0 | |
2101 19 20 1 0 | |
2102 20 21 1 0 | |
2103 20 22 1 0 | |
2104 21 25 1 0 | |
2105 22 23 1 0 | |
2106 23 24 1 0 | |
2107 24 27 1 0 | |
2108 25 26 1 0 | |
2109 26 28 1 0 | |
2110 M END | |
2111 > <Name> (28) | |
2112 4-10r | |
2113 | |
2114 > <Family> (28) | |
2115 A | |
2116 | |
2117 > <PC_uM> (28) | |
2118 0.910000 | |
2119 | |
2120 > <TG_uM> (28) | |
2121 N/A | |
2122 | |
2123 > <RL_uM> (28) | |
2124 26.100000 | |
2125 | |
2126 > <set> (28) | |
2127 0 | |
2128 | |
2129 > <Similarity> (28) | |
2130 0.74120317820658344 | |
2131 | |
2132 $$$$ | |
2133 4-10s | |
2134 RDKit 3D | |
2135 | |
2136 27 29 0 0 0 0 0 0 0 0999 V2000 | |
2137 -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2138 -5.5487 -1.3560 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2139 -4.7255 -2.0697 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2140 -3.5306 -1.5166 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2141 -3.1456 -0.2493 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2142 -4.0805 0.3962 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2143 -1.8557 0.3597 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2144 -0.7141 0.1272 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2145 0.5373 0.6803 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2146 0.6241 1.5058 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2147 -0.5027 1.7542 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2148 -1.7329 1.1852 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2149 -6.7477 -1.9097 -0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2150 -3.8723 1.6765 -1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2151 2.1148 2.2467 1.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2152 -2.9864 -2.1581 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2153 -2.6639 -2.3693 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2154 1.6544 0.4403 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2155 1.9857 -0.7593 -0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2156 3.0016 -1.1072 -1.6547 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2157 3.4160 -2.5004 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2158 3.7656 -0.1476 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2159 5.0082 0.4654 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2160 4.6639 1.3209 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2161 5.7228 1.1195 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2162 6.0740 -0.3301 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2163 5.9507 -0.5339 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2164 1 2 2 0 | |
2165 1 6 1 0 | |
2166 2 3 1 0 | |
2167 2 13 1 0 | |
2168 3 4 2 0 | |
2169 4 5 1 0 | |
2170 4 17 1 0 | |
2171 5 6 2 0 | |
2172 5 7 1 0 | |
2173 6 14 1 0 | |
2174 7 8 2 0 | |
2175 7 12 1 0 | |
2176 8 9 1 0 | |
2177 9 10 2 0 | |
2178 9 18 1 0 | |
2179 10 11 1 0 | |
2180 10 15 1 0 | |
2181 11 12 2 0 | |
2182 16 17 1 0 | |
2183 18 19 2 0 | |
2184 19 20 1 0 | |
2185 20 21 1 0 | |
2186 20 22 1 0 | |
2187 22 23 1 0 | |
2188 23 24 1 0 | |
2189 23 27 1 0 | |
2190 24 25 1 0 | |
2191 25 26 1 0 | |
2192 26 27 1 0 | |
2193 M END | |
2194 > <Name> (29) | |
2195 4-10s | |
2196 | |
2197 > <Family> (29) | |
2198 A | |
2199 | |
2200 > <PC_uM> (29) | |
2201 0.570000 | |
2202 | |
2203 > <TG_uM> (29) | |
2204 N/A | |
2205 | |
2206 > <RL_uM> (29) | |
2207 0.500000 | |
2208 | |
2209 > <set> (29) | |
2210 2 | |
2211 | |
2212 > <Similarity> (29) | |
2213 0.70978260869565213 | |
2214 | |
2215 $$$$ |