602477
  -OEChem-09172606243D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.0001   -2.3334   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.6092   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.6092   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.0959   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0958   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6016   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.4908    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4907   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.3014   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.3026    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -0.3023    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -0.3018   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1882    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.6955   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.6955   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    2.0592    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    2.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.7522   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.9011   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -0.5386   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.5408    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -0.9022    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    0.7509    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7512    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -0.9020    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.5401    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.5393   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    0.7517   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -0.9015   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2743    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
602477

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
13 -0.15
16 0.15
17 0.15
2 0.14
3 0.14
30 0.15
4 -0.14
5 -0.14
6 0.18
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0009316D00000001

> <PUBCHEM_MMFF94_ENERGY>
36.9728

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333449858749641033
10219947 1 18412543219119610059
10353120 184 18409459071776285092
11132069 177 18273209794222736410
11206711 2 18335981969677947877
11543360 7 15647344073053028227
12032990 46 18410582785539693987
12423570 1 17391918046312749436
124424 183 17894617146185739643
12524768 44 18269837678149558420
13140716 1 18266740370842140771
13172582 1 18412545435285850627
13380535 21 17908720435516261937
13380536 243 18186801404605264350
14289901 80 15697708306959515874
14614273 12 18044085748723707317
14993402 34 18411138060486680438
16945 1 18410573985151581062
18186145 218 18412829113612270127
20201158 50 18334006173363737647
20645476 183 17458635561414217750
20653085 51 14418136179805180429
21061003 4 18410582785961570369
21501502 16 17978509737076663419
2334 1 17978227493216521159
23380061 330 18343014493224985359
23402539 116 18342446029003145598
23419403 2 16404717463605128428
23463225 33 18189613848154378138
23552423 10 17901110724336262494
23559900 14 18412550929630288158
2748010 2 18121781900339534295
449060 23 17988650670195122949
5084963 1 18060137639146691001
53812653 11 18341060699727877615
53812654 25 18338788009509697586
63268167 104 18269551818201298465
7364860 26 18057326304237898032
81228 2 18192994816018392865

> <PUBCHEM_SHAPE_MULTIPOLES>
269.4
5.48
1.89
1.1
0
0.23
0
-1.21
0
0
0
0
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.896

> <PUBCHEM_SHAPE_VOLUME>
156.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$