18102
  -OEChem-10171906453D

 22 23  0     0  0  0  0  0  0999 V2000
    3.2056    2.2697   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -0.6660    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    0.9438   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -1.4626    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.0076   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.0071    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.8194   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.5871    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.1158   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.1162    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.4461    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    1.9310   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -2.3622    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.0545   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.0535    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -2.5810    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.1637   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    0.1644    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    0.2737    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  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  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  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  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  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
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18102

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
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>
000046B600000001

> <PUBCHEM_MMFF94_ENERGY>
41.4062

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408042918127297708
10608611 8 18113612374563881989
11471102 20 18410011035678090796
11615757 297 18413952784504965139
12236239 1 17703789206582675851
124424 183 17676482822321795370
12500047 106 16732980916527660299
12932764 1 17749103400504207867
13296908 3 17531249469485454617
13581323 91 15068620496039538483
14144814 61 17704071781060464803
14251717 144 18341890788241759302
14911166 2 18410579474900578902
15219456 202 18040154036902873093
15309172 13 18410296908474816455
15342168 16 18191312782408345437
15653759 3 17167863066817501248
15775835 57 18202003273787826061
16945 1 18410575059331293926
17844478 74 17895198779173091141
1813 80 17842855334517340526
18175812 5 17822293504340232999
18186145 218 18341617044306362812
19049666 15 17532643534370794135
19422 9 17846779628475414479
200 152 18272081687145763327
20201158 50 18114182995144160595
20279233 1 17749111075879765123
204376 136 18264770050759101424
20645464 45 17603304856332107675
20645477 70 18410006620082770430
20715346 28 17821730563008342653
21499 59 18268991054148860580
21639500 275 18341040921403622308
2255824 54 18342459231738102478
22854114 111 18411139155793102400
23048698 100 18201721760367237417
23402539 116 14979949229671485649
23402655 69 18341325596431512669
23557571 272 16877943806841420103
23559900 14 16588017966643319610
2748010 2 18193285311032560254
474 4 18200024196103161496
57096353 35 17703501203298075085
633830 44 18129959943357354812
77492 1 17703790310347027431
81228 2 16243467035472356202
9971528 1 18060419089260868136
9981440 41 16909158087313771528

> <PUBCHEM_SHAPE_MULTIPOLES>
291.85
7.96
1.51
1.03
0.29
0.43
0
0.64
0
-2.05
0
1.13
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.007

> <PUBCHEM_SHAPE_VOLUME>
157.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$