101364
 OpenBabel05082101313D

 40 39  0  0  0  0  0  0  0  0999 V2000
    2.4757    0.5428    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.4181   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -1.4845    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.2383    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.1961    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.4503    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    0.6811    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.1609    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -0.0066   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    0.9025   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.9292    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.3183   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    2.5505   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.3329   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -2.1199    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.0562    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.7110   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -2.2112   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -0.4848    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    0.4068    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.0168    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.4970    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.5875    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    1.0162   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.3636   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -0.9196   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.2980   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.3932   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    1.1812   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    1.8192   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.3797    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1009    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -2.3132   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.0687    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    2.4187   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    2.2401   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    3.6342   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.3183   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.6693   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.5946   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101364

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
333
151
52
73
146
497
20
377
215
271
430
31
499
106
462
440
292
189
404
175
60
203
397
459
69
225
79
309
48
167
332
178
33
95
121
43
336
6
437
7
62
127
3
375
479
119
92
238
139
91
478
196
486
84
29
324
177
457
65
356
158
180
66
64
352
14
331
4
470
80
9
51
53
113
37
143
45
77
26
153
8
431
182
394
314
2
395
425
212
294
19
475
390

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.28
12 0.28
2 -0.56
8 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00018BF40000014D

>  <PUBCHEM_MMFF94_ENERGY>
24.2568

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17821729442417732013
12500047 106 17968099737136990731
12616999 72 12535062104479134968
12892183 10 11314593057246030765
12932764 1 18186810213567611147
14250199 8 18343305872670769225
14251739 40 16630529496946089668
14445660 50 13190350066924863075
15806764 133 18188229666136245849
15848700 24 18059013878724496374
17041 50 18411147926232118658
18186145 218 18411136927058315595
18915474 69 16702007708701934567
20233049 118 18187651271596440094
20621476 13 18266730475507288817
20645477 70 17988651821267918222
20671657 53 18059306357159506146
21069387 34 16630532808060101310
212847 35 17603860049321449649
22892500 29 18409161095582813030
23402539 116 17986116210368559230
23503958 25 17603875528573780953
23557571 272 18116996796002881363
23598291 2 17131846347404887777
3060560 45 18272928293692954886
4028521 119 18260543412255796309
5352402 22 9799407875770809597
59027123 10 17775287123622439113
6049 1 18190761892727970043
633830 44 18343584023785651153
74978 22 18342747337664406754
88987 49 17458625678536045587
93112 12 18343306984888100123

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.81
2.02
1.53
6.98
1.04
0.43
1.51
4.53
-1.58
-0.12
0.29
0.17
1.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.381

>  <PUBCHEM_SHAPE_VOLUME>
177.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
