63078
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.9526   -0.7853    2.6247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.7833   -2.6261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    2.6310    0.7830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -2.6293   -0.7836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.0010    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.0012    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.0005   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.0011   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -1.1579   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.1576    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -0.3462    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.3447   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    1.1581    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -1.1573   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.3455    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.3454   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    0.0006   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.0003    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -2.0609   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    2.0601    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6144    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    0.6147   -2.0582 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 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63078

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
14 0.18
15 -0.15
16 -0.15
17 0.18
18 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 17 rings
6 8 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000F66600000001

> <PUBCHEM_MMFF94_ENERGY>
49.2986

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261119568980419176
11132069 177 17458621255083467285
11471102 20 18342741823464039896
11582403 64 16818198629826823236
11640471 11 17274828020681560688
12236239 1 17132115740522407147
13009979 54 16772684191550260098
13140716 1 18199459051858769082
13538477 17 16486965228298414501
13544592 145 18114188492908183643
13581323 91 16009019592578223472
13583140 156 17916587677916066763
13760787 19 17632010961649745567
14022347 108 16443355255846256749
14115302 16 16702296879737819447
14386348 63 18040720259531748643
15219456 202 18261109707419119888
15342168 16 18124029289401771884
15375462 189 17132109151984773787
16752209 62 16009023960944955623
16945 1 18343865520136964742
1813 80 17559129674758167430
18186145 218 17968094175354262977
19049666 15 17969494910102273612
19765921 60 16985732410451415664
19784866 34 17915449721983893984
200 152 17988923362248582099
20279233 1 18113624477560091482
20510252 161 17095796625368795421
20600515 1 16950569912499029997
20645476 183 17275098474835084445
20645477 70 18341050714156073126
21486144 27 18336542815065608712
2255824 54 18059859463322315198
23175994 123 18335989696466596244
23402539 116 17167858690567859311
23526113 38 18188490168951336666
23557571 272 17603301531500179709
23559900 14 17385445406212307562
23598291 2 17201939032886902334
2748010 2 16155416388405754167
3286 77 18338238163237784999
4340502 62 18272933868824170907
43471831 8 15195018093869065015
4409770 3 15323695897708690214
474 4 17916578894703126648
69090 78 18333729148173826747
77492 1 17131833165981314689
81228 2 17241050886058466685
8272917 22 18059864930467399991

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.87
1.83
1.83
3.15
0
0
0
0
-3.03
0
1.2
0
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.295

> <PUBCHEM_SHAPE_VOLUME>
214.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$