86736
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.5736   -1.3441   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -1.1512    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.8115    0.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5318    1.4651    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.7543   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.7683   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.4097    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.4398   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.6497    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.6863   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.7965    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.5140   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    1.3131    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    2.5222    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    1.4339    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    1.6686   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.5567   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.8299   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -0.2877    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    2.4636    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.3841    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -0.9209   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -0.1866   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    0.7870   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    1.1860   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.3287   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.9009    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -2.5677   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -1.4663   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -1.0622   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 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>
86736

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 8 9 rings
5 4 6 7 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000152D000000040

>  <PUBCHEM_MMFF94_ENERGY>
8.9321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 10447920668529568841
122479 349 8862673412774734957
12251169 10 12319733657275093269
12616999 72 17023180569808083331
12696612 119 12247674976388698897
12932764 1 18260268508357931129
13296908 3 18202279208557353169
14251710 61 18272939349244469911
14252887 29 17988362697259999361
15239191 94 18343023311336299511
15757776 16 18113616785399978910
177051 138 18131068260052891127
18186145 218 13623527909909826581
20231682 184 14418137360873817750
20442098 301 17702939370136312599
20645477 70 18198333151904421215
20767249 442 7853577907141805047
230 275 12324242754286451492
23382010 3 17896624927575122612
23402539 116 17313389994023002108
23402655 69 17822295617606847061
305870 269 8718829764699387284
449060 23 18342746212714881621
58051976 378 18116995700565103405
8030462 33 18040155102255359121
94968 8 18338517551118793959

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.83
1.66
1.19
6.73
0.01
0.1
3.26
-1.77
0.57
0.13
-0.98
0.24
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.105

>  <PUBCHEM_SHAPE_VOLUME>
144.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
