12313421
  -OEChem-04192416303D

 24 26  0     1  0  0  0  0  0999 V2000
    1.4677    2.7655   -0.5073 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -2.7652   -0.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.0002   -2.6036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0002   -0.2221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    2.7177   -0.6858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -2.7178   -0.6858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -0.0001    0.8133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.7105    2.5844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -1.7107    2.5841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.7866   -0.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4614   -0.7866   -0.8130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9344    1.1272   -0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9346   -1.1271   -0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8349    0.0001   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    1.1941   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7384   -1.1942   -0.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6716   -0.0001   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.6694    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -0.6696    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.1270   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.1270   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    1.3428    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -1.3429    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -0.0002   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313421

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 10 11 15 16 17 rings
7 10 11 12 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00BBE34D00000001

> <PUBCHEM_MMFF94_ENERGY>
85.3443

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.264

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18044942272623924740
10948715 1 18114468859783117548
11680611 10 18191843782310749363
12423570 1 10101115309309427236
12491281 212 17831590034246281996
12716301 132 18125986196802494865
13132413 78 18341608175288541396
13140716 1 18267028443210065721
13538477 17 18187917404902633223
14787075 74 16454317695970942683
14817 1 8574427561101501022
16945 1 18338814363075442391
20511035 2 18058140921746466005
20600515 1 17840580393092738248
20691752 17 17896878974552966813
21501502 16 18126009501041731389
22344851 341 18271537497345688446
2334 1 17978513366566479061
23419403 2 16332124016989918914
23526113 38 17704073971256552230
2748010 2 18122621644029425709

> <PUBCHEM_SHAPE_MULTIPOLES>
407.84
4.45
2.99
2.13
3.01
0
-1.03
0
0.47
0.54
0.19
-1.36
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.081

> <PUBCHEM_SHAPE_VOLUME>
241.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$