86389
  -OEChem-10091909263D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.0382   -2.4781   -1.6130 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.3089    2.7077 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.0568    0.2487 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    2.3852   -0.6553 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.4593    0.5167 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    2.0096   -1.6088 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.1782   -1.2122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    1.0770   -0.1234 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -0.6615   -1.2661 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831   -0.1083    0.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.9268   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -0.7171    0.5126 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -0.4230    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.4278   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.2996   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.5634    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.0114   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -1.6768    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -1.2795   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.3058    1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -0.2575    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.7441   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -1.1266   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.4587    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -2.7529    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    0.3647   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -1.4799    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -1.6879   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    1.1333    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -3.1960    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -3.5433   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   -2.3580    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86389

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
2
3
7
12
9
6
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.36
11 -0.57
12 -0.55
13 -0.57
14 -0.05
15 0.05
16 0.12
17 0.71
18 0.2
19 0.11
2 -0.11
20 0.11
21 0.08
22 1.2
23 -0.15
24 -0.15
25 0.18
26 1.3
27 0.37
28 0.15
29 0.15
3 -0.08
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 acceptor
1 2 hydrophobe
5 3 13 14 15 18 rings
6 16 19 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001517500000001

> <PUBCHEM_MMFF94_ENERGY>
79.3525

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16128385895136793138
11578080 2 18056169553559953872
12166972 35 18342736295282207912
12236239 1 18342737403515833795
12403260 363 18272091535131363416
12616971 3 18200890482221105939
12788726 201 17561094587376952481
13533116 47 18411700976481186066
13583140 156 18190476041116125187
13878862 14 18262219097688247516
14117953 113 18271526377892157278
14739800 52 17560230445080360856
15183329 4 18411702063065850181
17349148 13 17632304457812759880
1813 80 18194414299427551582
18222031 100 15769780168915549449
18335252 114 18334565825230974413
20157964 124 18408042909605941327
20511986 3 18271231824781766370
20612939 158 18335145293322283674
20642791 105 17914614951871023688
20715895 44 18198346148291193089
21033648 29 16877952658368142336
21033650 10 16055782896123732938
2132832 1 18200595796289431384
23402539 116 17131829829277120123
23557571 272 15913059672957803546
23559900 14 18411699898465721466
23569914 2 17392707740691777965
2838139 119 18188484675962660189
29717793 49 18130792222235985742
3004659 81 18272933804367973902
34797466 226 15195286468784156912
3633792 109 18341332193327056394
4073 2 17749397026249627266
439807 62 18272083964122716831
474 4 18190752019157260304
5104073 3 18410017670996849786
59755656 215 16660641804542451131
633830 44 16660646309846788002
67856867 119 18271803566786418082
6913067 236 15769772429358062376
9981440 41 17546723111762402248

> <PUBCHEM_SHAPE_MULTIPOLES>
485.46
14.32
2.54
1.59
8.24
0.28
0.38
-0.08
-2.96
-3.25
-0.24
0.26
-0.73
-2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.154

> <PUBCHEM_SHAPE_VOLUME>
284.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$