12309452
  -OEChem-10012103363D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.0683    0.9367   -0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6873   -0.4803    0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1452    1.8932   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.0202   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    1.3564   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.0241   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    0.9036   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.5031    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    1.5034    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -0.3395    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -1.5906    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -2.2912   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.7076    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -1.7199    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.6681    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -0.3996    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.0853    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.8718   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -1.2006   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -1.9894    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    2.0821   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.3110   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    1.9194   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.4367   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.3627   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    1.7671   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -1.5744    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.7779    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -2.5280    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -3.0202   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -2.2469   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    2.1194    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.4748    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -1.8636    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.8972    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -2.4923    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.5040    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    0.2352    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.0465   -0.5442 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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 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
 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>
12309452

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
1
3
5
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.28
11 0.14
12 -0.3
13 -0.3
14 0.14
15 0.14
2 0.14
26 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
5 0.14
6 -0.28
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
3 10 14 15 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00BBD3CC00000002

> <PUBCHEM_MMFF94_ENERGY>
44.1264

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18265070187036163811
11680611 10 18191052116653074569
12251169 10 18336838523548211752
12382932 28 18340493261686586824
12423570 1 10816017404627517119
12491281 212 17059487414034837760
13024252 1 15285639859188815341
13140716 1 18336541600080578658
13172582 1 18191034408276241632
13764800 53 17917720067017522304
14178342 30 18410287000264547538
14614273 12 18187074040439111407
14617773 55 18267877248843517165
14817 1 16246223867910989029
15309172 13 18194126204956230121
15375462 189 18121788493204186427
15375462 478 18339372975587031539
15906896 17 17846498102280849709
16945 1 18129679606726124263
200 152 18269822276175503630
20510252 161 18131073748551753122
20525323 117 18341610442741305094
20871998 184 18341898480338275975
21339142 149 17631713994377916173
21501502 16 18334863869484494468
21524375 3 17199951046843875921
21731228 192 17982739562698656937
22112679 90 18264225732110072860
22445834 79 18335707164948750554
22802520 49 17679281208495600167
2334 1 18335416876920960766
23388829 49 18267300031151072550
23402539 116 18058996325113932845
23419403 2 17623811971981918613
23500284 5 18335986475135674915
23559900 14 18264751213559646290
23598294 1 18411422795591670586
2748010 2 18125460630286732887
427121 178 16983539726920845497
6992083 37 18336268929406873376
81228 2 18410860975082753003

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.16
2.42
1.36
4.73
0.42
0.04
0.92
-1.71
-1.27
-0.1
-0.94
-0.26
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.574

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$