56973479
  -OEChem-04242406403D

 35 37  0     0  0  0  0  0  0999 V2000
   -7.3670   -1.1251    0.1271 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    1.1640   -0.3501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    2.5432    0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.8374   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    2.1547    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.9658    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.2047    0.7959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -2.4940    0.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -0.1302    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.6285    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -0.7104   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.4295    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    0.9859    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.7925    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.5354   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.6407   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.0368   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    1.3099   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    1.1067    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.5309   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -0.0264   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    0.6115    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -1.0262   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054   -0.4550   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -0.5520    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.6897    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.0707   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.9333    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.9951   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    2.0947   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329   -0.2824   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -2.3527    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -3.4348    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836    1.0669    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -1.8587   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 29  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973479

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
10 0.09
11 0.09
12 0.11
13 0.47
14 0.47
15 -0.01
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.11
25 0.42
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.4
33 0.4
34 0.15
35 0.15
4 -0.65
5 -0.57
6 -0.57
7 -0.75
8 -0.9
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
6 10 11 16 17 18 21 rings
6 15 19 20 22 23 24 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
22

> <PUBCHEM_CONFORMER_ID>
036558A700000002

> <PUBCHEM_MMFF94_ENERGY>
61.1522

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18113899364172858570
10299344 5 18202286922761708987
10595046 47 18413390916925721433
11135609 187 18337111292943445368
11421498 54 17274549723753828674
11545043 162 14045452397571556247
11578080 2 12902698111172542510
11796584 16 14764629733321935668
11963148 33 18261667172842801419
12107183 9 17623297070043597753
12236239 1 17917997161148754817
12516196 113 18411981382190641329
12553582 1 18270664420778525493
12596602 18 17418094342915165641
12730499 353 18335423478227620658
12788726 201 17346324739282361355
13167823 11 18273214188232697549
13402501 40 18260832635142863411
13685833 64 18335142016552315867
13862211 1 18408601444559796962
14251764 18 17846219969247487963
14341114 176 18272373087881578741
14341114 328 18343865502339962661
14617045 38 18411140251210378975
14787075 74 18409448085408171464
14790565 3 18412831278260378841
15142383 8 14189582909515776026
15196674 1 18338234869092768833
15537594 2 18201715176377805199
15927050 60 17549823729714521581
17492 89 18124032330338720734
17980427 23 12829488117285011863
1813 80 17822015289787240293
19489759 90 13551188883739314157
200 152 18272369767302302896
20028762 73 18343580741830140334
21065198 48 18272653412012815161
21267235 1 18342462534050683047
21344244 181 17775019976831202326
21521721 280 18341054132965618344
21623969 137 18261401061190026227
221357 26 18413387635428295272
22950370 63 18272932713213925273
23516275 137 17559422243050750743
23522609 53 18126315049411363385
23559900 14 18339072822013848081
335352 9 18409174325337371822
34797466 226 16702027520959283536
3633792 109 18335975408117646589
3737641 26 18339645516593877687
4073 2 18187089481564082475
4325135 7 18411419513951611862
4340502 62 18411976996997143160
46194498 28 17749105638272080925
465052 167 18131354132986448815
5104073 3 18341044104201021929
5486654 2 18336269028001139327
59755656 215 18335423469400373970
6913067 236 17894903032057031060

> <PUBCHEM_SHAPE_MULTIPOLES>
470.26
15.23
2.3
0.91
13.02
0.58
-0.17
2.29
-0.84
-1.47
0.22
0.56
-0.05
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.116

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$