45042662
  -OEChem-04232422563D

 27 28  0     0  0  0  0  0  0999 V2000
   -5.9766   -0.8939    0.0031 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -2.1587    0.0135 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    2.4312   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.5273    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    0.3334   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -1.6168    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    0.5182   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    1.2027   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.2631   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -0.9529    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.7459   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -1.0778    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    0.9381   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    0.4741   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.5284    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.0150   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    0.0395    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -0.2322    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.3496   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -2.6320    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.6223    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    2.0302   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.6122   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    0.6389   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.7359    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -0.2216   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.1243    2.1576 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  0  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>
45042662

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
02AF4BE600000001

> <PUBCHEM_MMFF94_ENERGY>
53.9303

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530971250057174323
11471102 20 18409729560543085564
11615757 297 18413671296685531139
11806522 49 18410575076073144321
12032990 46 18337393717286444982
12236239 1 17846781810688013737
12403259 226 18334287630918161604
13140716 1 18122903389969345368
13533116 47 18272369784577085179
13690532 89 18410854326589299922
13760787 5 18341610395396191356
13862211 1 18337390423263307066
14350574 20 18334860493492506758
14386348 63 17749111101739018833
15196674 1 18410573950791751744
15375462 189 17989485247203179233
16945 1 18410573989916098732
17834072 33 18272088327413090327
17862501 102 18131632261767034147
1813 80 18128831750317524774
19422 9 17988646289724138981
200 152 18343016692812710833
20028762 73 18273491265079644919
20279233 1 17603588534405553673
20645477 70 18334854996187490862
21065198 48 18131077008764331113
21267235 1 18341055125477733182
221490 88 18335425707073099522
23402539 116 18198619935186682134
23557571 272 17168136845740605101
23559900 14 16732989729694887474
2871803 45 18113334193895483595
3286 77 18408324362928558621
33824 294 18334856125621504114
34797466 226 16226345762627142390
42630746 31 18412825819778659388
465052 167 18413394232529951127
474 4 17771894189452920512
5104073 3 18341328890344323208
77492 1 17775568649985711365

> <PUBCHEM_SHAPE_MULTIPOLES>
358.52
10.92
1.87
0.95
4.67
0.13
0
3.74
0.03
-2.45
0.01
0.98
-0.07
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.859

> <PUBCHEM_SHAPE_VOLUME>
209.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$