12313020
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.1053    0.4252   -0.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3892    0.1503    0.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6769   -0.8747   -0.8707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9235   -1.2634    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.1836    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.5274   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -1.9546    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -2.3183    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    1.4771    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.3194   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    1.4290    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.9702    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    1.1032   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.6096    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.4899    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.8759   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    0.2217    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.2951   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.4652    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -1.4268   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.1904    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.4334   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    0.0392   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -2.4517    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -3.2764    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    2.3290    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.3048    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    0.7420   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    0.0999    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    1.8379    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.8669    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.1395   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    1.8470   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    1.3433   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -2.4260    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -3.3771    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    3.2584    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    2.0452    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    2.9867    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 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>
12313020

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.28
14 -0.3
15 0.14
26 0.15
3 0.14
35 0.15
36 0.15
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 2 3 4 7 8 rings
6 1 3 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00BBE1BC00000003

>  <PUBCHEM_MMFF94_ENERGY>
33.4397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.258

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17761490691839642019
11680986 33 18335135371795388514
12202030 40 14692270877076446701
12491281 212 18343303651861265353
12696612 119 17907015071638607127
13024252 1 13118540962293181999
13027679 85 17256532340405274357
13140716 1 17978790434838347689
13380535 21 18336841839526656222
13380535 76 18410282627729610794
13538477 17 18115869762172087188
13764800 53 18336270157593394939
14614273 12 18261656147507758244
14617773 55 18057581236337363855
14787075 74 18265610065068933367
14817 1 9937627130079227303
15490181 8 18409168796564715006
15775835 57 18200593592448936073
16945 1 18340208608233441477
19837323 101 18343303712117511902
20112054 60 18267301122157207128
20510252 161 18048599519081236074
21501502 16 18412539882151736022
21524375 3 18270681952719145653
22802520 49 18201176424227652070
23236772 104 18272923917384621173
2334 1 18411134693290413949
23402539 116 18127390449060058326
23419403 2 16823580949624078047
23557571 272 17834964444538949276
23558518 356 18411139100011366047
23559900 14 18342748412682591124
2748010 2 18335990774439993111
276578 36 18267879301764181144
305870 269 18264764372564253936
353137 74 18339345435966293365
528862 383 18116991091922315258
53812653 217 18131353050359583479
6992083 37 17967523606287361244
7364860 26 18056756529581040694
81228 2 18194405712790336001
9999458 23 17975994063310238061

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.85
2.81
1.15
1.99
1
0.22
-2.94
-0.35
-1.25
-0.97
0.08
-0.13
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.524

>  <PUBCHEM_SHAPE_VOLUME>
178.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
