37065
 OpenBabel05082101303D

 33 32  0  0  0  0  0  0  0  0999 V2000
    1.0126    1.3146    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.0578    2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -1.2527   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -0.6211    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.1002   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -0.1604   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.2558    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    2.2576    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    2.3403   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    1.0204   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.1123   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.2086   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -2.0158    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -1.8966   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.0255    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.4135    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.4824   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -2.5742   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.8896    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.3040   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    0.6115   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -0.6100   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    3.2307    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    2.0870    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    3.1161   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    2.6095   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    0.7959   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    0.3578    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -1.0182   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.7936   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.9612    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -1.4737    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -2.2497    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  3  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
37065

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
4 0.06
7 0.66
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000090C900000050

>  <PUBCHEM_MMFF94_ENERGY>
20.3641

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14817 1 10231165157789637256
15775835 57 16299807312611899942
15852999 172 17689118272329791804
16945 1 18195807362614514868
17990270 104 18192702569700981951
19766037 51 18270696315010649503
20201158 50 17985526888951774871
20645476 183 17463132340548704005
20645477 70 17613430469693541071
20711983 138 17201653146503888734
20711985 344 18262505997440423229
20724930 14 18196087974387318447
21061003 4 17703501147331417042
22721475 48 18343018865696975575
22802520 49 18126843802776293839
23557571 272 18409443666024019424
2748010 2 18267847531938532933
2897 32 16251660565941311279
568465 68 17774420755361533250
576247 118 18337968860441023043
81228 2 18266729200080797729

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.65
2.6
1.53
0.79
0.52
-0.24
-2.19
0.47
1.12
0.2
-0.51
0.02
0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.71

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
