191531
  -OEChem-09032120153D

 33 32  0     1  0  0  0  0  0999 V2000
   -0.0972   -0.9144   -0.2308 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -2.2142    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -0.7935   -1.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -1.0733    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    1.9420    0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    0.7819   -0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    1.3795   -0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    1.9488   -0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -1.1452   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.1533    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -0.1878    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -0.3129   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.9828   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.6162    0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1249   -0.3883    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0383    0.1462    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380    1.0445    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    0.1574    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.1560    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.1622    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.8357    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.3912   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.3296    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.0247    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.0063   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.6935    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -0.4224    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    1.9050   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    2.5598    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894   -2.1172    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -1.1667   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -1.3683    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    2.8668    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
191531

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
95
40
30
65
102
117
12
21
3
56
29
34
104
109
5
60
2
138
62
126
140
127
16
36
121
61
52
32
92
42
116
17
26
25
58
6
113
133
78
131
90
33
124
46
94
77
15
86
87
38
66
88
23
136
55
110
9
81
68
120
57
13
139
135
64
43
98
125
111
7
50
18
53
47
19
41
129
4
72
128
122
70
27
59
44
73
119
93
112
100
75
97
107
51
22
54
80
115
74
85
35
89
105
39
137
31
103
63
114
91
49
108
82
20
69
76
45
8
48
106
130
79
99
134
118
101
37
67
14
96
83
11
28
84
123
132
71
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.09
10 0.11
11 0.11
14 0.33
15 0.33
16 0.66
17 0.66
2 -0.65
28 0.36
29 0.36
3 -0.65
30 0.36
31 0.36
32 0.5
33 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.99
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
3 4 6 16 anion
3 5 7 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002EC2B00000001

> <PUBCHEM_MMFF94_ENERGY>
11.6531

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.033

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17759517772778838490
12119455 92 17846497032396233990
12596602 18 17313107470568044593
13740256 8 9367334947097241101
14123255 352 18335417954841545197
14251764 18 18260543438379041042
14252887 29 14201392764437024322
14573314 32 18272941492148028326
17834072 33 18410571816293472850
17834072 8 18060704992090489220
187816 3 14189581848885862774
18785283 64 11748088847875480110
19489759 90 18260829310943333379
200 152 11384116349484779670
20281389 69 18187362125360142092
20645477 70 16988297390859358390
212847 35 18407477769788969808
23402539 116 18343577451726136916
23402655 69 18202283593639607254
23559900 14 18199750237082146918
23622692 118 11531066117745792289
314173 85 14923942340609119166
351380 180 18412544314389148056
4214541 1 18409729569101378267
42788 4 18335421279140866570
542803 24 17603868914170858848
54446538 1 18411980290635958369
81539 233 18060423490832785494

> <PUBCHEM_SHAPE_MULTIPOLES>
308.52
13.62
1.7
0.9
4.92
0.23
-0.21
3.61
-0.02
-0.81
0.1
-0.21
0.01
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.761

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$