12762300
  -OEChem-10271502353D

 39 39  0     0  0  0  0  0  0999 V2000
    4.5741    0.8553    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -0.6314    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.0656   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    0.2740   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.8068    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.4342    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -0.0979    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576    0.4851   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -0.9710    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1193   -0.1679    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.3044    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    0.7332   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.6570   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    0.3810   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    1.2764    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -0.9136    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -1.5570   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    0.3648   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.9871    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    1.1888    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    0.5762   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -1.7206   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.1191    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -1.3369   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -0.7553    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    0.8232    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.2107   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846    1.3966    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    0.7975   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.2283    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -1.9142   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938   -1.0869   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949   -0.4632    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2735    1.0167   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748    1.6475    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2403    0.2169   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -1.5384   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    0.4660   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    2.2117    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12762300

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
309
398
527
579
332
41
578
6
8
3
556
251
583
23
113
22
72
356
262
152
129
80
598
58
11
457
243
60
50
459
596
93
157
349
14
39
564
589
79
462
18
329
176
91
372
360
100
36
202
112
361
507
317
249
46
526
375
292
591
310
27
151
114
569
452
10
30
7
512
465
297
207
537
171
404
182
594
82
101
138
238
565
232
357
456
474
407
2
324
4
223
166
133
205
51
260
391
393
388
33
92
9
234
497
65
542
83
228
298
13
485
34
422
178
288
394
522
472
535
445

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
11 -0.04
13 -0.15
14 -0.15
15 -0.01
37 0.15
38 0.15
39 0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 1 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00C2BCBC00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5377

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17603585231654778670
10968037 39 18410855461177921935
11315181 36 18342459245540532041
11638347 137 14851881435288582328
12091667 2 18334576846459550523
125118 31 17530685394588706317
12714333 28 18333449845917499515
13073987 5 14779813924434606143
13533116 47 17604140429197896050
13885169 127 9727642700645192219
14123256 10 18342457040792909633
14251764 18 14562533990215297747
14251764 46 17632577145418258214
14729087 3 17168137915709480253
14933364 13 18413389830625939033
15048467 5 18334012796118723651
15690457 1 8286192839366441721
15716309 27 11818996288309692281
17834076 25 18409449184803832507
18006028 8 9583517616674568563
20281389 69 17894627037390024773
20397935 70 13045932483350511264
20621476 38 10375880670756608764
20645477 70 17988650645375391774
20735858 18 12684808913839750305
20767249 213 18113900468105995675
21130983 4 17967254199973313485
21150785 3 16988842791370295897
221357 26 17775004579119867848
22224240 67 16081088195076247963
23035841 295 12391510889270683213
23402539 116 11458424660999567723
23521765 1 18342176661628815423
246663 6 13470685963011913885
28498 318 10735883859292664657
300161 21 18113896065749057027
33532 11 11095890354010338805
33684 2 18413670201342406447
42788 4 18343584036069302563
4340502 62 14706925138023422098
4463277 17 18410573981479086497
5758199 1 17967816025273038107
59755656 215 13183027310735892853
6025842 7 18272090449017035534
6438161 24 16558474089716779614
8209 1 18410856559639796086

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
23.57
1.01
0.74
26.25
0.07
0.04
6.21
2.75
-0.74
-0.06
-0.49
0
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.872

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
