16488278
  -OEChem-04262411123D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.8679    1.7640    0.7682 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    1.8046    1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.9726   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.7648    1.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.3695   -0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.8221   -1.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3361   -0.4123   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.5542   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.2209    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.0659   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.7050    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -1.3902   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.1682    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.4371    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -0.6649    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    2.4071    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    0.0183    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -2.0716    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -1.6885   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.5955   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.6454   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.2796   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -1.3003   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    2.2496   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.9444   -3.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    2.9662   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -2.0024   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    0.7558    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -2.0823    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.7155    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    2.3039   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    3.4765    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -2.7071    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -2.0066   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -3.6482   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16488278

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
37
128
17
86
102
127
44
58
71
1
80
104
87
19
122
34
85
72
88
57
49
36
105
55
92
119
93
47
123
111
48
131
117
98
77
78
6
3
95
13
116
9
91
118
83
4
94
84
33
100
130
89
129
69
121
30
79
63
54
53
16
126
28
68
59
99
2
18
120
67
74
64
103
65
20
21
10
50
73
61
43
113
76
66
60
90
96
52
39
97
15
11
62
115
42
32
124
12
112
75
8
38
81
7
40
46
110
45
22
107
35
114
31
26
23
51
56
108
82
14
27
41
109
101
106
125
70
24
25
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.33
11 0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.29
17 0.72
18 0.16
19 0.16
2 -0.57
20 -0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
33 0.15
34 0.15
35 0.15
4 -0.62
5 -0.62
6 0.3
7 0.14
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
3 4 5 17 cation
5 3 6 7 8 9 rings
6 4 5 17 18 19 20 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FB975600000005

> <PUBCHEM_MMFF94_ENERGY>
59.1894

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17416967227516857300
11471102 22 16486691342919422632
11578080 2 17823396301877187924
11582403 64 16258630542112506264
12363563 72 18270398412047944231
12491281 212 10015575129950271376
12553582 1 18127426741908547863
12633257 1 17631457773909445314
12670545 47 17560803178204260436
13083527 12 17271988038192196791
13994607 96 12534479371848254306
14081887 123 18129936759297964434
14115302 16 18334015008253779949
14251757 17 12252453385572873352
16752209 62 18189611653515624225
16945 1 18337668594697659800
17492 54 13419495247847972199
17834072 14 18059278946788940927
18186145 218 12757144650118029082
18981168 100 10665496487419851251
20361792 2 17530969051139368084
20397935 3 18270129018523684204
21452121 199 18191021407520928549
21452121 71 18186524323680868532
21731516 1 18196672884713992763
22112679 90 17896617114960948492
23114952 82 13119159966155219550
23184049 29 18341049726360509097
232386 152 18410863152483303657
23419403 2 17687136102094782088
23559900 14 18129383701033825822
23598291 2 17750540436658923133
23728640 28 18338524019466292107
24859131 72 17846770806454527638
25 1 12468902161979058049
439807 62 16481303972947628567
568465 68 16702014279601016250
5845 1 8170932177286487313
6438718 38 17026282081403837420
74978 22 17604433015102013319
81228 2 17915199943696827897
8809292 202 18058734576515843424

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
6.26
2.68
1.98
1.19
0.02
-0.52
-3.67
1.01
-1.95
-0.16
0.88
0.62
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.025

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$