83511
  -OEChem-10091912263D

 37 41  0     0  0  0  0  0  0999 V2000
    4.4643    2.2240   -1.0998 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -2.2166   -1.0980 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    5.3528    1.1303 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -5.3537    1.1282 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.0022   -2.5689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.0024    1.3644 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.0007   -3.7199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -0.0067   -1.7624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -0.0013    2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.0021   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.0024    3.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    4.7156   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -4.7108   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -0.0005    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.0012   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.2590    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.2585    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.0022    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.1822   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1792   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -0.0025    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.0008   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    2.5259    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -2.5263    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -0.0027    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.3381   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -2.3338   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -0.0013   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    3.6787    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -3.6778    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -0.0022   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    3.5848    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -3.5815    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    2.6100    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.6125    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    4.4610   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -5.4774    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 32  1  0  0  0  0
 12 36  1  0  0  0  0
 13 33  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  2  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 23 34  1  0  0  0  0
 24 30  1  0  0  0  0
 24 35  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.11
10 -0.17
11 -0.57
12 -0.53
13 -0.53
14 0.71
15 -0.14
16 -0.14
17 -0.14
18 0.09
19 0.08
2 -0.11
20 0.08
21 0.63
22 0.18
23 -0.15
24 -0.15
25 0.18
26 0.11
27 0.11
28 0.18
29 0.11
3 -0.11
30 0.11
31 0.18
32 0.08
33 0.08
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.11
5 -0.18
6 -0.18
7 -0.18
8 -0.18
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
5 9 14 15 18 21 rings
6 10 14 16 17 19 20 rings
6 15 18 22 25 28 31 rings
6 16 19 23 26 29 32 rings
6 17 20 24 27 30 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001463700000001

> <PUBCHEM_MMFF94_ENERGY>
96.2597

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.119

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18043830881090669820
10721379 63 17910913042481071261
10764073 3 16472948881811738123
10930396 42 17975935918976766530
1100329 8 18337964475749243746
11115154 58 18050269385656174261
11578080 2 17822592563250916965
11725454 13 17606096602006729969
12156800 1 14738091589893049103
12160290 23 16904951965283779818
12553582 1 18268709398689052042
12788726 201 17184455526441541851
13009979 54 17346874546593924823
13140716 1 18265639704754664698
13583140 156 18411986897197440965
13782708 43 17822015358216586387
13911987 19 18189069628907230638
14415360 78 18050575341171381757
15219462 58 17903964129331201953
15274700 242 14294281293570057427
15324884 4 17749685102622336731
16728300 4 14147930810664087995
17980427 26 18125470646277093705
1813 80 17987794081944463311
19930381 70 18409172133896534209
20101258 96 17835244445977939082
23419403 2 17895777113446217602
23598288 3 17476090029057818542
238 59 18191561220348357269
350125 39 17042904949575668376
3886686 26 17622415648703782056
4409770 3 16827816294188965920
513202 73 17408256767210485766
57527295 17 18044081359731166079
59025328 239 17622681437541665663
6004065 56 18338785776005631354
70251023 43 18268988674615821807

> <PUBCHEM_SHAPE_MULTIPOLES>
681.03
7.76
6.69
2.44
5.92
0.02
1.17
-0.02
3.55
-8.87
-2.97
3.29
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1452.142

> <PUBCHEM_SHAPE_VOLUME>
396.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$