60196414
  -OEChem-05052412463D

 24 26  0     1  0  0  0  0  0999 V2000
   -0.3150    2.4738   -1.3432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -2.8461   -0.1567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.2510   -2.2130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -0.7689   -2.3581 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    2.2623    0.5687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -0.9364   -0.0583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    2.3152    1.0797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -0.9883    1.8114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6785    0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4083   -0.8390    0.9054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5114    1.0186   -0.3938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8864   -1.1490    0.0867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7635   -0.2898   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    0.7437    0.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7170   -1.5719    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -0.4756    0.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7424    0.9577    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -0.3336    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    1.2583    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.9425    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.7118   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -2.3736    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -2.0427   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -0.2920    1.7892 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>
60196414

> <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>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0396863E00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6686

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.205

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18196931291036384062
10948715 1 17844245120855389633
11578080 2 17313666069888452517
12011746 2 18262240989157361165
12173636 292 18342178907611842162
12403814 3 16733275555710793766
12423570 1 16392202616500271845
13024252 1 15140960612841684875
13140716 1 18261107470089435760
14142880 1 18197198446729968648
14181834 199 16594493269385971798
144361 1 18056448790557347340
14817 1 14162276104738607359
15906896 17 18059850654127970167
16945 1 18343301508725358306
21524375 3 17844810283018051825
22112679 90 17695650814961681075
2334 1 18117832433524929610
23388829 49 18047195433995081377
23419403 2 14855803620924330879
23566358 27 18120951739575865692
2748010 2 18115294704700395296
3286 77 18260555536795557386
45790113 50 18337401529541773800
5845 1 15693183967167142627
74978 22 18411408519283649026

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.87
2.64
1.87
3.72
0.6
-1.07
-0.13
1.67
-0.4
0.12
-1.23
-0.15
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.909

> <PUBCHEM_SHAPE_VOLUME>
226

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$