63020488
  -OEChem-04192412313D

 32 32  0     0  0  0  0  0  0999 V2000
   -2.1606    1.2553   -0.4158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -2.2117   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.4355    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -1.1508    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.1956   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.2400   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    0.4810   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.2400    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.2097    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.0342   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.4607   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    2.6961    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -1.2332   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.1128    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    0.5937    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.5126   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    1.1980   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -0.2644   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4491   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.9853    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.1676    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -0.4943    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    1.2640    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    0.6060   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    2.8656   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    3.3289    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    3.0476    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -2.2077   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -3.0867    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732    1.2623    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730    1.1288   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.2480    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
53
44
56
72
31
59
67
45
79
62
51
68
15
6
19
43
5
47
71
57
78
22
46
8
28
81
69
70
48
66
13
30
54
74
76
39
50
41
75
52
73
63
14
11
18
64
77
49
80
4
55
24
65
40
27
20
23
16
60
9
3
17
26
33
42
29
10
36
37
38
34
12
32
21
35
2
25
7
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 -0.14
13 0.08
14 0.2
15 0.18
2 -0.65
28 0.15
29 0.5
3 -0.57
4 -0.57
5 0.06
6 0.18
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 9 anion
4 5 6 7 8 hydrophobe
5 1 4 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03C19DC800000001

> <PUBCHEM_MMFF94_ENERGY>
24.44

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187927326340312609
10980938 120 18411135814128964215
12251169 10 18342460357082616573
12500047 106 18261105284193460445
12932764 1 18408594877597025421
13221675 6 18412826897514724941
14144814 61 18341612590530674293
14252887 29 16081378431770502153
15375462 189 18333726901288362849
15775835 57 18409453587472261123
16945 1 18340755022557563581
18186145 218 18336545014700989300
19784866 9 18333447625767541264
201361 129 18334861588851442472
20233049 118 18341897367942097036
20279233 1 16298104281244585671
20559304 39 18340767052987780377
20645477 70 18042393660943626119
21041028 32 18195241110031605514
21524375 3 17551493870929346192
22445834 79 18334010588637538779
23380061 451 18410295783098192597
23402539 116 18131063866596785580
23558518 356 17833262404401375262
2748010 2 18124865764141139204
31174 14 18410571795356875381
53812653 166 18411980286409406884
7364860 26 18413388726413110246
74978 22 18201715189209615007

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
6.53
2.02
1.09
4.03
0.34
-0.11
0.66
-0.51
-0.79
-0.39
-0.36
-0.08
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.096

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$