8093
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.9648   -0.2384    1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.2173   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    0.7594    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    1.3418   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -0.3664    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.8296   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -1.0958   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.2144    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.2330   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.2714   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.5448    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.4944   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.2804    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    2.0784   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.8660    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.0642    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -1.0777    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.3847   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.6567   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -1.7066   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -0.3965   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -1.7742   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -1.8733    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.8514   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -0.7211   -0.9805 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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  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
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8093

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
6 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001F9D0000001B

>  <PUBCHEM_MMFF94_ENERGY>
2.227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16200158733138291369
12006461 19 18130793313179063894
12897270 3 15574723490554536556
12932764 1 18270691960214608261
14390081 3 8934999261320847575
177051 138 18202563999180238271
20201158 50 17603585222658883395
20211469 26 17632289069414294047
20645477 70 18260828254407966687
20653085 51 11747211317046623365
20711985 344 17678453061038209420
21293036 1 17023195928500149494
22169311 14 17132117909665618659
22485316 2 18339360764847062470
3248919 1 17676209116967530601
449060 23 18263934254291504294

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.93
1.3
0.97
1.92
0.02
0.13
2.83
-0.16
-0.13
-0.25
-0.15
0.05
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.057

>  <PUBCHEM_SHAPE_VOLUME>
116.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
