12310947
  -OEChem-10091901283D

 26 29  0     1  0  0  0  0  0999 V2000
    1.1715   -2.7655    0.6636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    2.7660    0.6619 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.0002    0.7217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    0.0009    2.8075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -1.7144   -2.4615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.7128   -2.4626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.7939    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7823    0.7943    0.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6914   -1.1274    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6914    1.1276    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0072   -1.1251   -0.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0071    1.1250   -0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4829    0.0003    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.0005   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.6708   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    0.6700   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -0.6724    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.6729    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -1.1669    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    1.1679    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -2.1395   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    2.1391   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.0007   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.0006   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -1.3140    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    1.3147    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  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
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12310947

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 0.43
11 0.14
12 0.14
13 0.58
17 -0.29
18 -0.29
2 -0.29
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 -0.14
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
7 7 8 11 12 14 17 18 rings
7 7 8 9 10 13 15 16 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>
00BBD9A300000001

> <PUBCHEM_MMFF94_ENERGY>
106.9417

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.171

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18119240671327585658
10948715 1 15697989782015003779
11578080 2 17757272579178956572
12326174 3 17988641856954223986
12423570 1 12843814384200495910
12524768 44 17773873104229040103
13132413 78 17967808310857997356
144361 1 18122095149568515213
14817 1 17184199876881441388
15881359 60 17327114080616860410
16945 1 18266432408854551195
20511035 2 18120657091512497544
23419403 2 16161802187971770012
23559900 14 16189190765444678534
2748010 2 18055633906707858017
430814 3 17608101071532982069
5084963 1 17458901651691005921
5845 1 16083862331321276044
7364860 26 18408887330119780379
81228 2 16048464314679948822

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
3.8
2.31
2.27
2.5
0
-0.58
0
0.77
-1.07
-0.23
-1.43
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.019

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$