251530
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.4094   -1.3104    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.8023    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -1.0291   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -0.0400   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    1.0912    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -0.3744    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -1.0297   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.2665   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.1841    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    1.4397   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -1.8316   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.4759    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    0.3760   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -0.5779   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    1.5670   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    0.7321    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    1.8823    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.0005   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -1.8599   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -0.4223    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -0.2755    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    1.1705    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.4972   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.3720   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  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
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
251530

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.3
2 -0.57
23 0.15
24 0.15
3 0.06
6 0.66
7 0.42
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0003D68A00000072

>  <PUBCHEM_MMFF94_ENERGY>
24.4428

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18263650739078922476
11062470 55 16773795900562851137
12162725 195 18335137635005198485
124424 183 17095509682745423884
12897270 3 17704078395019995886
12932764 1 16805321114965625595
14325111 11 18336547208780066876
14390081 3 18413670210206511233
15775835 57 17967819378803888476
18186145 218 18337677403997220495
19973954 147 18189062047709048045
20201158 50 18413387635433342807
20653085 51 18262533549375961133
21293036 1 16702014301329047087
230 275 18408043991789948404
23235685 24 18410571799319124100
23402655 69 18271515404646179109
23552423 10 18269559351510898575
29004967 10 11743846858546927102
305870 269 17459458966689623939
3248919 1 18409730681482220023
5084963 1 15140675890869705015

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.19
1.37
0.86
1.06
0.07
0.04
1.24
-0.21
0.04
0.11
-0.15
0.07
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.695

>  <PUBCHEM_SHAPE_VOLUME>
121.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
