94111
 OpenBabel05082101313D

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.0158    2.0221    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -0.0053    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    1.4311   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    2.2109   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.4685   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    1.9334    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.7157   -2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.6240    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.7689   -2.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -0.5668    1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.6819   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -1.9226    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7036   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -2.4550    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.3669    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.6106    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -2.0579    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    0.4007    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    2.0210   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    3.2841   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    1.0690   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    2.5221   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    2.7532    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    1.9759    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.2047   -3.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.8277   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    0.4069    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.7808    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -0.8387   -3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -1.1663   -3.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -0.5883    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -0.4347    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -1.3810   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -2.7032   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.8857    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.6523    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -2.1805   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.6852   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.4308    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -3.5120    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.5295   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    1.8862    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -0.5587   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.0810    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -2.5561    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -2.1280    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.5969    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94111

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
15 0.56
16 0.28
2 -0.56
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00016F9F00000029

>  <PUBCHEM_MMFF94_ENERGY>
37.7622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.181

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 17022903488783402635
11321824 6 17772750721916178915
12716301 132 18056508129841527933
14251711 518 15037105559425029103
14251745 187 17197747857543523053
14251764 3 14548747226267071778
14817 1 14873875391443448070
15848702 105 11167936940109903321
15881359 60 17561074839038197191
18981168 100 12821318947864616048
19777482 4 17555976446591134214
19930374 2 17844261820126144653
22889148 1 15721330086058663268
23419403 2 16384225419011825581
2748010 2 17482037597328199847
4175511 376 14142237638307827933
484985 159 18120063157977057874
576247 118 15936403480972115598
5845 1 12849853567648615804
6786 2 15148252354903097063
84936 31 15504661608794571529

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.38
3.01
2.72
2.88
0.41
2.3
1.8
-3.92
-0.59
-0.36
0.17
0.23
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.005

>  <PUBCHEM_SHAPE_VOLUME>
209.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
