15625
  -OEChem-04192419443D

 22 24  0     0  0  0  0  0  0999 V2000
   -5.0376    1.6176    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.6174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    1.6173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -1.6174    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4269   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4269   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    0.6970   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.6971   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -0.6970   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.6971   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    1.3984    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    1.3984   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.3985   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -1.3984    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.6980    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.6980    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    2.4858    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    2.4859   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -2.4859   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -2.4858    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15625

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.18
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 -0.17
6 -0.17
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
6 5 6 7 8 9 10 rings
6 7 9 11 13 15 18 rings
6 8 10 12 14 16 17 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>
00003D0900000001

> <PUBCHEM_MMFF94_ENERGY>
49.0377

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333447625989334109
10062212 137 18412818080173940343
10608611 8 18410571790423526656
11471102 20 18411416207190686724
11806522 49 18336827588730105615
12032990 46 18410857663446482083
12107183 9 17834113039574500065
12236239 1 18410855460128161797
12403259 226 18410568491888922660
12507560 40 18411138056091336711
13073987 5 18410575101858779123
13167823 11 18410571786128520390
13288520 33 18412264999728278734
15196674 1 18410575084663078913
15442244 35 18267022748099379010
15536298 74 18413389839289551238
17804303 29 18412266120682834541
17834072 33 18341894112356451438
1813 80 17022903454122782892
18186145 218 17822286873000444094
200 152 18131066048028708439
20510252 161 18343867710116949793
20645477 70 18413672396656517254
21267235 1 18410864256221664707
21452121 103 18343010130371838320
221490 88 18336272331163461770
23402539 116 18342450426870211199
23402655 69 18342736316751659109
23463225 33 18408886234976966324
23557571 272 18201448011825585399
23559900 14 18413386519406445066
2871803 45 18260542342466314459
3004659 81 18334579010785470630
335352 9 18338797797370757565
34934 24 18410851066376637472
350125 39 18409730621859222956
3545911 37 18410857667804947804
4214541 1 18410855443349284197
474 4 17459475622905380180
5104073 3 18410855460128162729
633830 44 17748828522702550906
69090 78 18413385428062901671
77779 3 18410856563934756868
9709674 26 18409454716727335298

> <PUBCHEM_SHAPE_MULTIPOLES>
366.17
11.27
2.08
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.059

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$