71312615
  -OEChem-04252403143D

 24 26  0     1  0  0  0  0  0999 V2000
   -1.1007    2.4169   -1.5653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -1.2981    2.5497 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    1.0716    1.0051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    2.1077    1.8875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.6242   -0.6058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.1312    0.2601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -0.5367   -2.8298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -2.7689   -0.2316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6702   -0.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6439   -0.5946    0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7858    0.9273   -0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8257   -0.5742    0.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3338    0.8859    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.3364   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.4745    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.1533   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -0.3259   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.1966   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.5565    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.5204   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.4612   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.1973   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.3435    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.3916    1.6801 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 16  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
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71312615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
11 0.43
12 0.43
13 0.58
16 0.58
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>
2

> <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>
044024E700000001

> <PUBCHEM_MMFF94_ENERGY>
116.013

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17989207057464967448
10948715 1 17843975749339274713
11578080 2 18118669157663622133
12138202 97 16917067724555103661
12423570 1 15157646612705930693
13024252 1 15719400520498095049
13140716 1 17024329606635145440
13299463 15 17751345390665420975
144361 1 14652240673839343837
14817 1 17390266704259314119
15906896 17 17968382238821296721
16945 1 18189593004350854575
21524375 3 17318719176084418268
2334 1 16736671040890855586
23402539 116 17130135412712362257
23419403 2 17690816266333788209
23557571 272 18041831930596866806
23559900 14 18131071503175316154
2748010 2 16302622375874922810
298252 57 16372381745929408703
369184 2 18060140920791809994
430814 3 17908710527111197321
53812653 217 18042115475404955319
5845 1 11442426362792900344
81228 2 18040437702323649148

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.96
2.34
2.29
5.82
0.11
0.22
0.66
0.32
-1.13
-0.07
-1.59
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.179

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$