58960125
  -OEChem-05122418583D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.4174    2.6514   -0.5570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -0.8769   -0.3466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    1.1905    1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.0657    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.0547   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -1.2146    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.3240    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.7633   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.5058    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.5169   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.5040   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.3173   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -1.1141   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.9967    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    1.5332   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -2.5072    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -1.2526   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979    0.4381    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.6375   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088   -0.4492   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -1.8589   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58960125

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 -0.14
12 -0.29
13 0.14
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.57
4 0.09
5 0.18
6 -0.15
7 0.47
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 3 acceptor
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0383A8FD00000001

> <PUBCHEM_MMFF94_ENERGY>
31.796

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18113339734123584332
11680986 33 18047192127097058305
12032990 46 18409168852684171979
12186901 62 18113615642975666759
13024252 1 17168435886837786435
13760787 19 15864063291693732187
14178000 29 18341611585445166887
14911166 2 18259979401450896623
14993402 34 17312822679902740495
15219456 202 18272362118303210832
15848700 24 18339913909390043215
16945 1 18041827515544559747
187816 3 17967535674718129915
19026448 5 16558467612557592451
193761 8 17687172102895350331
200 152 17418372484654557502
20201158 50 18272655627757341630
20374829 77 18411696586555481327
20645476 183 16805321123809118979
20711985 344 18335694984163309153
20871999 31 18187362108369943589
21029758 27 18040725783392460877
21061003 4 17346599643096219560
21119208 17 17458067066647286070
21501502 16 18118962481943133058
22713019 99 18341893004450522599
228727 97 17530684286259952200
22926399 37 14851612080709476878
23402539 116 18336824204068984430
23403322 49 18128824049605264790
23557571 272 18411422791660771596
23559900 14 18339637838162763746
2748010 2 18264197191946609881
3286 77 17561079232715874969
7364860 26 18122627424823914341

> <PUBCHEM_SHAPE_MULTIPOLES>
265.4
7.16
1.93
0.87
3.53
1.27
0.07
-3.85
-2.05
-0.55
-0.17
0.33
0.07
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.887

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$