55135
  -OEChem-10171906173D

 21 23  0     0  0  0  0  0  0999 V2000
    0.7970    3.3215    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.5529    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -3.1682   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -0.0246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.8354   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -1.5680    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    0.6451   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.6403    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -0.8889    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.7368   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -0.9211   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.4699    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.4856   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    0.1791   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.7920   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -0.5923    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    2.4251   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    2.3267   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796   -0.9977    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55135

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.18
12 -0.15
13 0.18
14 0.18
15 -0.15
16 0.18
17 0.18
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
5 6 7 8 9 10 rings
6 7 9 11 13 15 16 rings
6 8 10 12 14 17 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>
0000D75F00000001

> <PUBCHEM_MMFF94_ENERGY>
35.4353

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336539499519765322
10608611 8 18338795727455334121
10616163 171 18339926016571197318
10967382 1 18338798918362496134
11132069 177 18410570682522216592
11471102 20 18338794507452305717
11578080 2 17058352916136069803
116883 192 18054232020903188166
12251169 10 18410859875686877523
12403259 226 18195523929122193705
12500047 106 18410851062398135831
13140716 1 18339633547021307192
14178342 30 18267005323248169952
14223421 5 18194119852921041395
14790565 3 18122915221908400456
15196674 1 18410855455849031748
15375462 6 17978229683897567199
15442244 35 18339642235201693290
15536298 74 18342738477637225414
16945 1 18266741466063848167
17492 89 18266458904635225506
17804303 29 18410296938317944108
19591789 44 17690566281914905904
200 152 17989481944172777623
20510252 161 18126000460236254848
20645477 70 18269835320028338623
20739085 24 17905919996818121457
21267235 1 18410582815646786507
21501502 16 18264490752929668893
221490 88 18192717966968860154
2334 1 18410575089148171142
23366157 5 17825663619665993860
23402539 116 18272080578648776668
23463225 33 18410011014029128998
23557571 272 18201445804133429870
23558518 356 18043813314816366577
23559900 14 18268138932484418417
2748010 2 18412262813779627782
335352 9 18338517443380569629
34934 24 18410851036697118210
350125 39 18265902534871725969
3545911 37 18412265021155389008
5104073 3 18338796822687689864
69090 78 18410570661458700287
7364860 26 18196653114842755920
74978 22 18410854386734477935
7832392 63 18411697698935907268
8809292 202 18261677089747363243
9709674 26 18412548738253312551
9981440 41 17399512823913300848

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
7.85
3.29
0.62
0.57
0.29
0
-0.18
0
-0.81
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.855

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$