7333784
  -OEChem-05032423453D

 34 36  0     0  0  0  0  0  0999 V2000
    7.6993   -0.0307    0.0190 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -3.1462   -0.0997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846    1.1537    0.0077 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    1.8089   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.6229    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -0.4448   -0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -2.1194    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.1655   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.0308   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.6085   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -1.8254    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -1.2516    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    1.0904   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.8216   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.1464   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.1830    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    0.5483   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    0.5847    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.8175    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    0.5767   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.7674    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.5627    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    0.3217   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    0.3147   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    2.1484   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -3.1079    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.0204   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    0.0439    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    0.6912   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384    0.7557    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    1.0093    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    0.5797   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    0.5608    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    0.1304   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7333784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.5
12 0.62
13 -0.18
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.19
22 -0.15
23 -0.15
24 0.11
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.24
7 -0.49
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 19 20 22 23 24 rings
6 6 7 8 10 11 12 rings
6 9 15 16 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
006FE79800000001

> <PUBCHEM_MMFF94_ENERGY>
94.5526

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18129939113605018760
11089746 13 17775283872179001016
11315181 36 17275105063061909896
11646440 116 18202293523720430633
11796584 16 18341334470530609558
12616971 3 17458626765642500998
12643181 29 18413670223719654374
12788726 201 17988083279435785777
12838862 33 18337655465009191524
13140716 1 18265897054018930184
13533116 47 18130223749492958050
13685833 64 9871743603306166477
13914758 101 16200160859210335210
14341114 176 15502376724826823412
14790565 3 18339648819729904153
14856354 85 15791741805858471939
14933364 13 15719393932160967476
15183329 4 16558754494391674596
15196674 1 18266177412899826784
15537594 2 17894625964070207378
15788980 27 17458340862164098154
15849732 13 17530686511727985180
15927050 60 18334855017647536491
1601671 61 18334012804761535836
19489759 90 17203611488503381321
200 152 15985108522162767348
21033648 29 18262784221043124821
21065198 48 11743576366423844436
21150785 3 15985381188193429821
21236236 1 18339641265030201495
21756936 100 17703803505109280987
22182313 1 18042962077862381751
23198884 109 16774081761065044383
23402539 116 18273492394475733980
23536379 177 15913332376989062748
23559900 14 18271805783095381848
23569917 315 18411421730403825695
23569943 247 17629498401287230486
25147074 1 18336530677488790451
335352 9 18410292527771464908
34797466 226 16056597681616566425
34934 24 18408599266595023115
3545911 37 18411138039064643218
404807 14 14830545261627073028
4073 2 17703224126584127350
4325135 7 10665229255061193890
5104073 3 18263640843896064848
5385378 56 18337113354358474971
542803 24 17022901263657845300
559249 180 18408884070377233286
59755656 215 18340489976574656174
59755656 520 18411975871230798495
7226269 152 18343021099001166648

> <PUBCHEM_SHAPE_MULTIPOLES>
474.73
16.77
1.92
1.11
8.9
1.88
0.03
-5.47
0.09
-1.74
-0.04
0
-0.23
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.761

> <PUBCHEM_SHAPE_VOLUME>
268.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$