36981
  -OEChem-10171906453D

 22 23  0     0  0  0  0  0  0999 V2000
    3.1517    2.6983   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -2.6986   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.0000    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    1.2080    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    0.0005   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.0003    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.2079    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    0.0005   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -0.0005    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.0000    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -2.1518   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    2.1520    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    0.0008   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -0.0006    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    0.0008   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -0.0009    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   -0.0002   -0.0003 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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36981

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 -0.15
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
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 6 9 10 13 rings
6 4 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000907500000001

> <PUBCHEM_MMFF94_ENERGY>
39.7457

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18186514406422183477
107287 299 18187373167926450748
10980938 120 18412824720050870688
11031198 65 18335987566051924388
11471102 20 18410011039899231076
12236239 1 17703791418411634059
12553582 1 18124319311600797870
12707595 3 18189053097229792490
13296908 3 17676210160639101027
13538477 17 17417805179952301999
13581323 91 14996274847145720801
14144814 61 17560802130300656083
15219456 202 18040714787933265621
15279307 12 18130785728155887094
15442244 35 18197502818050207576
15669948 3 16845287289320636565
15775835 57 18130228271418203197
16945 1 18410856560103967750
1813 80 17914629258829150982
18186145 218 18342182214668419748
19026448 4 18113056039181479297
19026448 5 18131914858326125953
19049666 15 17749942242082239485
19422 9 18060700593806776735
19784866 34 18126565850010850456
200 152 18272642425285998759
20279233 1 17748824133335658243
204376 136 18121217838469949536
20645464 45 17385998520585048065
20645476 183 17774437308418329597
20645477 70 18336537248914814831
20671657 53 18265896843903123010
20715346 28 17821731654109299427
20871998 22 18055638305055413454
21499 59 18195526115424214116
21524375 3 18057039336224628692
21639500 275 18340477975745135820
21730867 7 18333733528570638774
22096605 113 18337664325500050677
22112679 90 17274823540919667329
2255824 54 18342460331239200278
22802520 49 18042115471126163229
22854114 111 18412546547835503856
22943178 12 17967253104814714299
23048698 100 18202004339229657913
23557571 272 17167866382906800397
23559900 14 16805600335453842490
23598291 2 17989771098329630125
25 1 18338238288161263868
458136 41 18263940988963780652
474 4 18198620132533982752
57096353 35 17702939374320633509
581208 293 18411976992317092984
6049 1 17822295647718811421
633830 44 18057903513493324204
7364860 26 18412826889441631460
7615 1 17846776287048945401
77492 1 17775847912969582721
81228 2 17401483750450923368
81539 233 18188491393064436436
88987 49 15769773546271085965

> <PUBCHEM_SHAPE_MULTIPOLES>
291.85
7
2.15
1.03
3.31
0
0
0
0
-4.14
0
1.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.623

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$