36402
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
    0.0202   -2.7181   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.7184   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.6649   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -2.6661    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    0.0003    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.0004    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.2078   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.2081    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.0010   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -0.0005    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    1.2077    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.2082   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -0.0004   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.0010   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -0.0007    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    0.0000   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    0.0016   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -0.0010    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.0007   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    0.0015   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.0013    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -0.0001   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36402

> <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 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00008E3200000001

> <PUBCHEM_MMFF94_ENERGY>
48.6347

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855490541150948
10980938 120 18410009983094825960
11471102 20 18409445864793995887
11725454 13 16810058953814713773
12236239 1 17703791418559327115
12553582 1 18195813968459300078
13140716 1 18266455598116179482
13380535 21 18264497363100738686
13583140 156 16517625166222228032
14178342 30 18125993017242040640
14251717 144 18411695491565440263
15219456 202 18113336427294210677
15309172 13 18337113478875174289
15775835 57 18200314441228763701
16945 1 18410855460660911744
1813 80 17914347783778606766
18186145 218 18342179981052992477
18219364 16 18192153925904140505
19049666 15 17822845369294351525
19422 9 17989486316602745159
19784866 34 18196372743773107424
200 152 18200865189591326303
204376 136 18193276527640089952
20645477 70 18336536153829906231
21041028 32 18196661700244848064
21061003 4 18263935332217610155
21501502 16 18266465291340908192
21639500 275 18339915017291320821
22112679 90 17418089901887371529
2255824 54 18342178847598747438
22802520 49 18042114363177620661
2334 1 17978228593434666886
23402539 116 18125716791027238374
23557571 272 17095527305386629773
23559900 14 16732979787120092250
23598291 2 18060132137773620183
25 1 18337952410574010572
2748010 2 18122635117705810318
350125 39 17472706196113604848
458136 41 18264221364365573012
474 4 18198902702595433072
54173680 148 17473827225996713850
6049 1 17822295647755741173
63268167 104 18342735251752769817
633830 44 18129959943457588077
7364860 26 18412826889462723968
77492 1 17775849016839474819
81228 2 17617934734375658608
8272917 22 18341621378244752063
84936 182 18059570347071667424
9981440 41 15761871631365777544

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
6.24
2.92
0.98
2.73
0
0
0
0
-3.57
0
0.95
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.569

> <PUBCHEM_SHAPE_VOLUME>
187.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$