118782
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9108    0.2246   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -0.0184   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.1017   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -1.2104   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.0761   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -1.1445    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    1.1328    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.1275    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.0557    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    1.2892    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -1.3194    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.9209   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    0.0005    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -1.0757   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.0017   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.1484   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.2215   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    1.0142   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    2.0163   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.2328    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.9928    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    2.0234    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    1.2822    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    0.1254    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.0411    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    1.5512    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    2.1432    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142   -2.1244    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.6073    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118782

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.3
24 0.15
28 0.15
29 0.15
6 0.06
7 0.14
8 0.45
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001CFFE00000085

>  <PUBCHEM_MMFF94_ENERGY>
16.0042

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 16128659652025403545
10857977 72 17967249784673080309
11137873 295 7781525861969722825
12932764 1 18343008991535461654
13693222 15 17894911815143708603
15775835 57 17275099552566180137
17834072 14 10737281385557803830
18186145 218 17346312717816566076
190213 19 16415478255067754771
20339313 130 17702389442634749270
20528008 55 18408037403811308719
20653085 51 16773792636266419358
20742870 56 10951778460369122804
20828058 19 13335002894400524536
20828058 34 13110963089837538579
22959321 28 17775008972686515713
23380061 50 18261665970578018269
42627469 27 15267068046785658711
581208 293 12540697016162445640
81228 2 17836063942965689134
9882013 296 17822013137554631932

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.91
1.42
1.16
1.13
0.05
0.1
-0.55
-1.59
-0.17
-0.21
-0.3
-0.14
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.355

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
