12303038
  -OEChem-04262409513D

 24 26  0     1  0  0  0  0  0999 V2000
   -0.3120   -2.6856    0.9388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    2.7043    0.5631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.2628    1.9797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    0.3611    2.6089 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.9856   -0.1158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.8943   -1.5712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -2.1883   -1.8154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    1.1580   -2.0430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.5039   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5080    1.0322   -0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4598   -1.0884    0.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369    1.1071    0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9795    0.0216    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -0.5714    0.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6748    1.7632    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.7832    0.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5046   -0.9234   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.3845   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -0.9025   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    1.3313   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.6935    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    2.7149   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.0240    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.0132    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  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 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12303038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00BBBABE00000001

> <PUBCHEM_MMFF94_ENERGY>
88.4714

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18042991820516323945
10948715 1 17168134590518653989
11578080 2 17773296010922485649
12423570 1 13090450197024392639
12491281 212 18339078164309702717
13024252 1 15141523700160174281
13140716 1 18120100485537217032
13299463 15 18126270076770961143
144361 1 18265874917904828593
14713566 1 18057868182812421535
14817 1 14365486774041573995
15881359 60 18261674877991822899
16945 1 18130782343642289388
18981168 100 16660944217774393190
19765921 60 17677591121553204061
20511035 2 18048049479725867668
21524375 3 18050572841610834349
2334 1 18335145258820107508
23419403 2 16810392252083211997
23559900 14 18128792254172849544
25 1 17534330155048274693
2748010 2 18187088321410871244
53812653 217 18272379650016867173
5845 1 13326568609407812803
9999458 23 16374416855895340033

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.48
2.59
2.11
3.1
0.55
-0.46
-0.24
1.85
-0.37
0.14
-1.34
0.04
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.431

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$