57447350
  -OEChem-05062409063D

 28 29  0     1  0  0  0  0  0999 V2000
    0.2900    0.5482    1.3776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    0.7102    0.5264 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9744    2.4628   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.1991   -0.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -1.2632    0.4930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4498   -1.1256   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -0.7357    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -2.7239    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.3174   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    0.5058    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.4970   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    1.3024    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -0.7077   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.2504   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    1.0732    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.0817   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.7035    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.6864   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   -1.5898   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -3.3768    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -2.8294    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -3.0869    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.3144   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.7448   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.0784    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -1.4796   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    1.6788    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.0823   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57447350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
65
8
48
54
64
53
50
37
2
62
44
66
51
27
43
67
63
52
57
39
25
55
7
21
46
9
32
31
36
49
24
42
13
30
58
34
11
23
56
14
6
35
60
5
61
17
18
40
10
59
29
33
15
20
26
16
3
19
45
12
4
22
41
28
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.04
11 0.23
12 -0.15
13 -0.15
14 0.91
15 -0.15
16 -0.15
2 -0.9
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.9
4 -0.57
5 0.18
7 0.2
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 2 3 14 anion
5 1 4 7 10 11 rings
6 10 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036C93B600000001

> <PUBCHEM_MMFF94_ENERGY>
24.6405

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263348223448039949
10608611 8 18270115841780453872
10646746 165 18408882958286288484
12173636 292 18334574625196632711
12491281 212 17967530177170274296
12500047 106 18335420183956192298
13464514 151 18269275673036337566
13764800 53 18186806889563207819
14123260 362 17967536782809071540
14251745 187 18272640277296338544
15219456 202 18272373113334949394
1741750 31 18261107474057367995
18186145 218 18272649026144343404
19049666 15 18411703201037297250
200 152 16200435754154684344
20281407 28 9799692622948038580
20361792 2 13830126221803886043
20645477 56 18334298685989505223
20645477 70 17417822725147057014
20671657 53 14836395939234532563
21524375 3 18263074423498531687
22802520 49 18272089422039011049
22854114 59 13118003300912072524
22926399 65 18410853244025536700
23114952 82 18202293480786445348
23402539 116 18263351659432400047
23402655 69 17632863027321701256
23493267 7 18336263526601863530
23500284 214 18408325484162760753
23557571 272 18045499974011454194
23559900 14 18343022177923979562
25 1 18271807865552932187
2748010 2 18059581351151795578
4028521 119 18338786841415990405
5281201 14 18202006559664531180
6049 1 18268718392450173354
6442390 28 18335712615821782379
81228 2 17897726694045190555
9882013 296 11819284355591820700

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
7.62
2.06
1.23
1.93
0.26
-0.04
-3.03
1.5
-1.96
-0.33
0.04
0.08
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.307

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$