12860
  -OEChem-10091910133D

 39 39  0     0  0  0  0  0  0999 V2000
   -0.2209    1.2256    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -1.1000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.5043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    2.6710    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -2.1413   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.2518   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.8475    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    3.0784    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    3.0788   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -2.0787   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -2.0792    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -0.4313    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.4317   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    3.2717    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -3.1336   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -2.0055    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.5463   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.6101    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -2.5318    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    2.5870    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    4.1605    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    2.8142    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    2.8148   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    4.1609   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    2.5873   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -2.1428   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -2.9133   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -1.1495   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.1500    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.9137    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -2.1437    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.6610    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -0.8254    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.7798    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.7805   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -0.8258   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.6606   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12860

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
19 0.15
2 -0.14
20 0.15
21 0.15
3 -0.14
4 0.14
5 0.14
6 0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 4 10 11 hydrophobe
3 5 12 13 hydrophobe
3 6 14 15 hydrophobe
6 1 2 3 7 8 9 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>
0000323C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.5387

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17184466516993736061
11322862 65 17981627973469805343
11357001 24 18334574594736261858
12553582 1 18338523061414758782
13140716 1 18410574023885363017
13538477 17 18187367571826696046
13681431 1 18050567644636544037
14181834 199 17692796508139512199
14817 1 11801361040517173613
15309172 13 17833278518960927480
15906896 17 18265896848087060807
16945 1 18338517435001592198
17357990 137 17196339435010021355
18410436 195 18196926884478858335
20097449 115 18264489666276601827
20339313 130 18123765397793979915
20361792 2 18268713985645377263
20388701 513 18340756113906550738
20510252 161 18411978066285718674
20645476 183 17900831444193095102
20645477 70 17618777398691751703
20711985 344 18411138004636430586
20871998 184 18271254828162562071
21041028 32 18194984026327059059
21160774 45 18264491685344104909
21296965 67 18337956821436825747
21524375 3 17761771767246919169
22112679 90 18053977140015820977
2334 1 18194402414250132313
23419403 2 17544985762682979916
23526113 38 17535447533966965499
23530152 11 17763463915821518605
23557571 272 18342450461525322420
23559900 14 17841152152974046038
2748010 2 18267574883008618373
305870 269 17043441515249039057
3060560 45 17183056943266256198
3071541 236 18118670037709352904
3071541 250 18121236525439631310
3091708 16 9206462089206676433
31174 14 17613167673155009059
4175511 71 18196389219119539659
458136 41 17332831351944907889
6049 1 17917994954247526146
6992083 37 17916316098412728175
7364860 26 17621323867109061671
7615 1 17822011978625599142
81228 2 18410293575347748569
88987 49 18265330617300689396
9981440 41 16983447410999364762

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.94
3.71
1.25
4.38
3.1
0
-3.24
0
-3.94
0
-0.12
0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.208

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$