56642851
  -OEChem-05102418013D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.6481    1.9322   -1.6793 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.5336    0.5177 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    2.6665    0.9807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475   -0.3573   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.9579   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.1904   -0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.3833   -0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662   -1.0557   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -0.4366    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.0182   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    0.5469   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -1.3841    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    1.1518    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.4745    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.3648    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    0.5827   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -1.3482    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    0.4098    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.8716    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -1.1886   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    1.2905   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -2.1568    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -1.2634    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -2.0904    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929    0.4349    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    1.4374    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.0623    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642851

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
18
3
12
14
2
13
11
5
15
7
17
6
8
9
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.57
11 -0.15
12 -0.15
13 0.58
14 0.3
15 0.08
16 0.11
17 -0.15
18 0.28
2 -0.37
21 0.15
22 0.15
23 0.06
24 0.15
3 -0.38
4 -0.36
5 -0.57
6 -0.06
7 -0.51
8 0.29
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
5 2 6 8 10 13 rings
6 9 11 12 15 16 17 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>
2

> <PUBCHEM_CONFORMER_ID>
03604D2300000001

> <PUBCHEM_MMFF94_ENERGY>
58.489

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408600374822984612
10646746 165 18114175333154541540
11405975 8 18410856594078831626
11471102 20 18273497888392805714
11595378 159 16733250288107403357
12236239 1 16271928207352312894
12390115 104 18116719509099832341
12403259 415 18334008389145116260
12616971 3 16988840583678043076
12916748 109 17676491635494362433
13073987 5 17749666290523032120
13081056 2 18335419075669779789
13544592 145 18336272253748860630
13675066 3 18333735740705558603
14251757 17 18337102380548248073
14386348 63 18408045104355471582
14866123 147 16971675811763453234
15042514 8 17749963288066068947
15375358 24 18409164411608879646
15961568 22 17604992705407957716
17834072 33 17917428774120196871
18186145 218 18409164389838481689
19141452 34 18410860996932311303
19433438 15 16773796995932739281
19433438 28 18186236229927497921
200 152 17561081397347795506
20279233 1 18409454695500327698
20645477 56 18335138708984314691
20645477 70 18059579049102507942
21033648 29 18334562551775044745
21065201 7 17822006510594284690
22943178 12 18408602586741574546
23402539 116 18113893888638345031
23557571 272 18113901541547334660
23559900 14 18334017232957174980
26918003 58 18343866627969813922
300161 21 16056874719570007914
351380 180 18413386553233466032
3545911 37 18410576197455286448
4214541 1 18260265230901920677
495365 180 18059283362162910584
5104073 3 17750510685367560793
5281201 14 18412263913275619876
542803 24 16487257664079228019
69090 78 18411698815775500127
8272917 22 17846225431860631742
9709674 26 18409452522199591562

> <PUBCHEM_SHAPE_MULTIPOLES>
362.37
12.16
2.04
1.16
0.63
0.9
0.13
1.46
-1.18
-0.81
0.01
0.57
0.33
2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.32

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$