7795
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.4268    1.1533    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    1.3578   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -0.4152    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    0.1986    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.5821   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -1.6669   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    0.5719   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.2213    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.2892    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.9727   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -1.6865   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -0.7080    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    1.0835    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.5061    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.3363   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -0.2886   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -2.2068   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -1.4315   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -2.3513    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.8311   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.1406   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.4963    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4815    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    0.5827    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -1.6402    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -1.7857    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -2.7777   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -1.3006   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -1.3231   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 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>
7795

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
5 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 3 6 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001E7300000029

>  <PUBCHEM_MMFF94_ENERGY>
16.3202

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17677054529808615160
18186145 218 13840266944838511656
20201158 50 18411418422966861938
20279233 1 18200581528117526912
20281407 28 18272370892620482243
20871999 31 18187638116106370517
22485316 2 18343865523772588136
23402539 116 17748825194788679276
3248919 1 18270392777092803248
42627469 27 10015598206508878935
528716 315 18114189648074693774
8030462 33 16588301661764564616

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.39
1.69
1.03
2.78
0.57
0.05
1.72
0.55
-0.69
0.35
-0.32
-0.07
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.315

>  <PUBCHEM_SHAPE_VOLUME>
137.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
