1278975
  -OEChem-05102408403D

 27 28  0     0  0  0  0  0  0999 V2000
   -5.7543   -1.1501    0.0424 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -1.2261    0.0379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -1.3086   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    2.8254    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.2805   -0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.8206    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    0.8012   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -0.6869   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.4553   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.5984    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    0.8307   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.5655    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.7472   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    0.5296   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.5530    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.0627   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -0.0393    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.3472    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    2.5427   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.3292    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -3.0882    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -3.0828   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -3.2011   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.7464   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.7882    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.2965   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -0.2546    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  3  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1278975

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.03
12 0.5
13 0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.11
19 0.15
2 -0.38
20 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 11 14 15 16 17 18 rings
6 5 6 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001383FF00000001

> <PUBCHEM_MMFF94_ENERGY>
54.4431

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822297872311456170
11471102 20 18409729581975866964
11543360 7 15792029860909553182
11615757 297 18342177760639289841
11806522 49 18409449159239750542
12236239 1 17847063294249358241
13140716 1 18267581489137883202
13533116 47 18271247222455761587
13862211 1 18337390440516912330
14251717 144 18411699906533149746
14252887 29 17917151594379814286
14350574 20 18334577944768515439
14386348 63 17749393672016928955
15375462 189 17989484147733625993
15635459 17 18259705588252853867
16945 1 18410855451965670508
1813 80 18129114346291405100
19422 9 18060706100007474081
19433438 38 17967808306357054879
19862831 5 13479141185195155767
200 152 18343016688317238009
20028762 73 18201997763403639615
20279233 1 17748828527234843227
204376 136 18121779697269770488
20645477 70 18334009523042576609
21267235 1 18341338828951633246
221490 88 18335706099654696106
2255824 54 18341335582362500396
23402539 116 18270114596545880022
23557571 272 17240477005782256541
23559900 14 16660368111914176365
26918003 58 18412263939472529051
2748010 2 18120663684630194712
2871803 45 18186516605550706531
3286 77 18407761438766176509
33824 294 18336263526174510890
465052 167 18412269449267061151
474 4 17699560652140017753
5104073 3 18341045229319098568
602551 16 15194994011755340797
77492 1 17703792539551371445
9709674 26 18334018289498284283

> <PUBCHEM_SHAPE_MULTIPOLES>
358.52
9.99
2.17
0.95
4.54
0.03
0
-4.63
-0.17
-2.29
0
0.94
0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.849

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$