5352461
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.9130   -0.1493    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -1.7083    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.1943   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.1205   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    0.6698    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.6002   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.8146   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.1904   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    0.9060    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.5803   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.5490    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.8898   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -0.0031   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.9042   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.8479   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    1.5509   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830    0.3287    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.1923    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    2.4569    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    1.9982   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -1.4810    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.7684   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.8583    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.8410    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    0.5956    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    0.1511    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    0.0895   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    1.5997   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    0.0880   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    0.4605   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352461

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 0.66
2 -0.57
21 0.15
27 0.15
3 0.14
5 0.06
7 -0.29
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AC0D00000011

>  <PUBCHEM_MMFF94_ENERGY>
2.7857

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15985099712952851692
13296909 8 18114467841939191623
14123255 352 18200867496168541320
14251710 61 8142086481147130448
14252887 29 12612750238166350492
15239191 94 8718824284405201884
18186145 218 18200327553943175366
18342897 55 17632577128074846014
19782 4 18411972551252525540
20281475 54 13262405470476702842
20432913 95 12829492566749577032
20621476 13 18058717143482051336
20645477 56 18261403213021070375
20645477 70 17703239412278100486
20765181 27 18411141316113965212
20767249 462 18413388743930725812
20871999 31 14189573022912413017
21499 59 17775284949957420526
22096605 113 17632291259631362990
22943178 12 18341066154526656846
23380061 50 18410015424675854906
23382010 3 16271918333502288614
23402539 116 17968094266097605327
23500284 214 18336557018854811657
23557571 272 18339098050240028263
328317 168 18412254026397963573
528716 315 13542463146597337941
53428517 29 17603865611314758012
548570 60 18413103957386699276
59345606 45 16056871455526816549

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.18
1.54
1.21
3.67
0.02
0.03
4.17
-0.19
-0.37
0.15
-0.24
0.16
1.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.476

>  <PUBCHEM_SHAPE_VOLUME>
148.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
