11529
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.4298   -0.5748   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.6769    0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -1.3112   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.0060   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -1.1119    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.0211    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.5196   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.6458   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -0.8715    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.9937   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.7752    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.4215   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -0.1806   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -2.0918    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -0.5130    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    1.2168    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    0.6835    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    1.9770    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.2463    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    0.7720   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.1697    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   -0.8917    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -1.6238   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11529

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
7 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002D090000005D

>  <PUBCHEM_MMFF94_ENERGY>
15.9837

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335135431739632219
12897270 3 18410575046019013830
12932764 1 17677053413027297863
14325111 11 18408886234802841012
14390081 3 18411697668929119489
15310529 11 14908184135880883896
19973954 147 18267867181471771860
20711983 171 15984839098748284169
21040471 1 18334859437331244566
23235685 24 18334292115169785260
23552423 10 18115592534627901375
29004967 10 18408606967666147939
3248919 1 17060054805147797991
5084963 1 17822859662924381238

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.36
1.51
0.74
0.94
0.11
-0.02
-0.06
-0.11
-0.24
-0.13
-0.17
-0.02
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.772

>  <PUBCHEM_SHAPE_VOLUME>
110.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
