10394786
-OEChem-09042102403D
88 92 0 1 0 0 0 0 0999 V2000
-2.1419 -1.0284 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9680 -1.7817 2.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 2.3737 1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 2.6875 -1.9976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 -1.4076 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6525 -4.5808 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -1.6063 -3.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 4.3631 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8302 1.1977 2.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3204 -1.9089 0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 0.6850 0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4284 0.3717 0.9098 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4912 2.0327 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4359 1.5116 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 2.8841 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 3.1031 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -0.9621 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 2.5244 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -0.4075 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8593 3.9956 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 -0.7320 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2607 -1.9703 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0745 2.6713 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -1.1705 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 2.8260 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 3.1199 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2214 -1.2207 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -3.1870 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -2.3873 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 3.2746 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 -0.5393 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 3.4215 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1156 -3.3955 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -1.5167 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 -0.8353 -2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -1.3239 -2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3099 3.2798 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 -2.0393 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2504 2.1118 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 -3.5446 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 -4.3130 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 2.2231 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 -5.8152 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 -3.6813 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5147 1.1412 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1307 0.6717 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 0.5857 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0735 -0.3534 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7843 -0.4393 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4003 -0.9089 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 0.7262 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 0.3542 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0908 1.8530 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 1.4877 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3031 1.3601 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 4.1095 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 4.0713 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 4.9663 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 3.8078 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 -0.4030 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9923 -3.9731 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 -2.5440 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 3.5120 -3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -0.2134 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 3.7713 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1982 -2.5863 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1099 2.5487 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 2.9348 -2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 -0.6902 -3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 -1.5736 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 -1.7089 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 -1.0528 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7485 -5.1606 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 1.1934 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -4.0674 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 -1.4085 -4.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 3.1461 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 -6.2260 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -6.1792 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2841 -6.2070 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -2.6292 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1761 -4.1980 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -3.7667 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3754 0.9390 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 -0.7212 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0349 -0.8682 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 0.7443 3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6424 -2.1098 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 22 1 0 0 0 0
2 66 1 0 0 0 0
3 23 1 0 0 0 0
3 67 1 0 0 0 0
4 25 1 0 0 0 0
4 68 1 0 0 0 0
5 27 1 0 0 0 0
5 72 1 0 0 0 0
6 33 1 0 0 0 0
6 73 1 0 0 0 0
7 36 1 0 0 0 0
7 76 1 0 0 0 0
8 37 2 0 0 0 0
9 46 1 0 0 0 0
9 87 1 0 0 0 0
10 50 1 0 0 0 0
10 88 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 51 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 52 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 53 1 0 0 0 0
14 15 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 56 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 23 1 0 0 0 0
18 25 2 0 0 0 0
19 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 27 2 0 0 0 0
21 31 1 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
24 29 2 0 0 0 0
24 60 1 0 0 0 0
25 30 1 0 0 0 0
26 32 1 0 0 0 0
26 37 1 0 0 0 0
27 34 1 0 0 0 0
28 33 2 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 35 2 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 42 2 0 0 0 0
39 74 1 0 0 0 0
40 41 2 0 0 0 0
40 75 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
46 48 1 0 0 0 0
47 49 2 0 0 0 0
47 84 1 0 0 0 0
48 50 2 0 0 0 0
48 85 1 0 0 0 0
49 50 1 0 0 0 0
49 86 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10394786
> <PUBCHEM_CONFORMER_RMSD>
1.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
102
211
463
191
182
362
225
26
238
177
236
100
138
230
48
319
88
86
133
341
25
506
67
370
76
327
139
377
164
517
153
495
23
445
344
65
114
87
60
168
513
338
15
261
142
213
295
111
368
140
228
485
235
49
242
71
163
425
398
3
79
203
436
487
21
178
231
447
64
406
250
2
357
323
269
287
294
68
201
9
126
174
416
415
92
82
331
240
209
481
347
156
99
273
128
423
147
199
417
208
115
154
206
480
179
14
61
89
131
455
188
234
81
125
263
134
219
50
448
361
123
312
451
205
96
483
6
413
80
118
91
291
251
75
220
332
229
90
152
94
46
107
227
38
315
132
187
51
233
520
77
359
5
73
144
40
248
110
18
158
41
62
184
363
424
55
301
376
202
85
442
420
72
180
320
439
260
393
262
34
392
469
44
371
386
32
11
434
272
508
271
127
241
7
35
246
74
29
454
129
389
326
499
498
124
280
222
108
54
95
504
59
16
367
281
1
461
12
83
116
84
22
57
467
218
42
381
353
63
78
24
37
52
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
72
1 -0.57
10 -0.53
11 0.06
12 0.14
13 0.28
14 0.14
15 -0.28
16 -0.29
17 -0.14
18 -0.14
19 0.42
2 -0.53
20 0.14
21 0.09
22 0.08
23 0.08
24 -0.15
25 0.08
26 0.09
27 0.08
28 -0.15
29 -0.15
3 -0.53
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.14
35 -0.15
36 0.08
37 0.47
38 0.28
39 -0.14
4 -0.53
40 -0.29
41 -0.28
42 -0.18
43 0.14
44 0.14
45 0.03
46 0.08
47 -0.15
48 -0.15
49 -0.15
5 -0.53
50 0.08
56 0.15
6 -0.53
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.45
67 0.45
68 0.45
69 0.15
7 -0.53
72 0.45
73 0.45
74 0.15
75 0.15
76 0.45
77 0.15
8 -0.57
84 0.15
85 0.15
86 0.15
87 0.45
88 0.45
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 donor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
1 9 donor
3 41 43 44 hydrophobe
6 11 12 13 14 15 16 rings
6 17 22 24 28 29 33 rings
6 18 23 25 26 30 32 rings
6 21 27 31 34 35 36 rings
6 45 46 47 48 49 50 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
50
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
986
> <PUBCHEM_CONFORMER_ID>
009E9CA200000004
> <PUBCHEM_MMFF94_ENERGY>
147.8941
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.206
> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18410296946987220818
10675989 125 15533330571842019911
12422481 6 18342460361024591372
13782708 43 18341050821266602360
13811026 1 18412543215336339301
15064986 96 17774165586906315429
22223350 30 17971783024339265881
25019877 29 17346321543853463606
4394409 98 9295283955009648568
5265222 85 18126298673244558052
> <PUBCHEM_SHAPE_MULTIPOLES>
970.28
17.99
6.73
2.19
12.27
3.13
0.81
9.42
-6.73
-2.31
-0.23
0.01
-0.03
-0.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
2124.719
> <PUBCHEM_SHAPE_VOLUME>
520.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$