62932950
  -OEChem-04162415123D

 32 33  0     1  0  0  0  0  0999 V2000
    0.1071   -1.3364    0.0783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445   -0.7106    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -1.6571   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.0944    0.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    0.8781   -0.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6736    0.6613    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.7717   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    0.2730    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    2.2488   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.4188    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.9303   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -0.6581   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.9676    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.7467   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.1606   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -1.1786   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.7434   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    0.1194   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.1220    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    1.5717    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    1.2433   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    1.2839    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    3.0613   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    2.3490   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    2.3845   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    2.0151    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -2.7930   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888   -1.8039   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    1.1466   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    1.5486    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -0.0114    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   -1.6344    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62932950

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
103
96
84
99
77
80
110
18
108
51
11
94
72
83
64
66
68
101
91
106
105
88
97
81
24
59
95
70
86
17
63
55
15
41
7
93
3
42
100
8
12
104
19
73
22
14
28
102
53
26
57
16
48
32
35
67
79
69
61
37
21
56
52
58
90
39
49
82
54
25
98
111
27
50
107
46
47
43
5
36
13
89
75
9
76
109
44
65
85
34
45
20
10
29
71
4
6
30
87
62
33
23
40
78
31
38
2
60
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.23
11 0.04
12 0.66
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 0.14
2 -0.65
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.5
4 -0.57
6 0.18
7 0.06
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 2 3 12 anion
5 1 4 8 10 11 rings
6 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03C047D600000001

> <PUBCHEM_MMFF94_ENERGY>
27.427

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17677322797581867869
11089746 13 12829490376273908742
11287383 113 18408604768690456040
11806522 49 18413672404834637776
12119455 92 12685091488175101521
12236239 1 17132120125636641369
12403259 415 18343010112638503280
124424 183 8142082070125741319
12596602 18 15195278776867410167
12670546 177 18410015429197513316
12670546 56 16443337638312583752
128620 24 18411981347160710612
13167823 11 18261670368102523922
13675066 3 7997675502862752972
14251718 22 18407760352418797888
14350574 20 18272654549604174360
15196674 1 18340487772538936810
15961568 22 17604152635732906508
17834072 33 18341895207926494196
18186145 218 18268433438771479228
19141452 34 18272089431409959783
192875 21 16298393456675561725
19433438 38 18335416833538485308
200 152 18060420209624931451
20645477 70 18201163140215968158
20871999 31 18040987424621635997
21150785 3 18335432274990218508
21267235 1 18201165373498611694
21503847 285 10952043459999264754
21618674 57 10807938158616066036
221490 88 18267588081643689635
23402539 116 17676201368809456117
23402655 69 18343018848374765924
23557571 272 18260266326430070997
23559900 14 18052812551545210162
2871803 45 18334851702206005183
3268164 11 17313097523798047621
351380 180 17822009804860762676
3545911 37 18342459253391988054
4214541 1 18340487768608148345
4325135 7 18411420630643017972
474229 33 18410292531792404530
4990 188 18272655610672067254
5104073 3 18271523079209132762
58051976 378 18410291406373446415
69090 78 18412262839486387818
77779 3 18340487776976348429

> <PUBCHEM_SHAPE_MULTIPOLES>
336.98
11.6
1.81
0.8
2.77
0
0.03
-0.98
0.87
0.46
0.37
0.14
0.18
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.326

> <PUBCHEM_SHAPE_VOLUME>
195.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$