565690
 OpenBabel05082101313D

 45 45  0  0  1  0  0  0  0  0999 V2000
   -0.7482   -0.3261   -0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.0491    1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.8363    0.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4738   -0.5110    0.3199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5375    0.6056    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.7120    0.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3474   -1.4938   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -0.3785    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.6873   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -2.6476   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8713   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    3.0362   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    0.4858    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.5479   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.5950   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.9634   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -0.4921    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.4307    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -0.9769    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.1827    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    1.5342    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -2.1936    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -1.1370   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.4494   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    0.0681   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.5586    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.1946   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -2.2220   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -2.8336   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -3.6133   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    2.3666   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    2.6207   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    1.0268   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5292    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    3.7110   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    2.9466   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    1.5213   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.5395   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.4946   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -2.1864    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -2.7537   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -2.0267   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -0.6579    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    0.4922    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -1.2432    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 18  1  1  0  0  0
  4  7  1  0  0  0  0
  4 19  1  1  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  1  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
565690

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
149
124
133
21
55
144
119
97
117
46
132
79
23
48
91
122
98
137
78
136
123
108
102
52
77
47
114
116
36
39
112
105
146
35
120
101
129
111
73
29
145
88
17
45
65
38
141
107
95
15
85
11
50
135
104
110
74
9
115
130
66
134
121
68
148
72
59
43
54
40
93
57
67
84
143
33
126
99
41
128
10
103
113
69
18
86
140
16
87
27
127
37
142
20
22
53
56
83
75
118
81
71
32
109
25
4
106
42
28
13
14
125
96
139
5
100
94
58
76
64
3
8
147
131
92
90
63
138
51
2
34
62
6
80
19
49
61
89
12
26
30
44
31
70
60
7
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 15 16 17 hydrophobe
3 9 11 12 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0008A1BA00000095

>  <PUBCHEM_MMFF94_ENERGY>
49.2135

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 13262406557018974507
116883 192 18262226721186703837
11769659 78 18271799108062011031
11806522 49 18341890796794887490
12032990 46 18337673001487118706
12346645 6 18263358260517403084
12553582 1 18263921038403360531
13296908 3 18261385616392521487
13533116 47 18271525416336420867
14181834 199 18113897221153191092
14252887 29 18409444778478649578
14350558 41 18342173392789464083
15375462 189 18058172911375043067
15477762 27 18409727374146431430
15501101 241 18343576322508401658
16945 1 18411699906665265408
17357779 13 18189599580035573068
1813 80 18196954192113249590
18186145 218 17167854292863986209
20339313 130 18334579040006287801
20559304 39 18412546547767023112
20645477 70 18189322619549453583
20671657 53 18336831896461049135
20871998 22 18336261245884356748
20871999 31 18042692697624495502
21524375 3 17538840682574464028
221490 88 18335145348729967531
22182313 1 18194379144771573940
2255824 54 18410015467820862502
23402539 116 17677046824938031362
23557571 272 18188197694252183324
23559900 14 18341886390047587627
23598291 2 18410858776402109807
2748010 2 18122320420972637316
458136 41 18121233227021019665
6992083 37 18054523408369194377
7364860 26 18338236084626763252
81228 2 17754739325599860376
9709674 26 18335700598150048403

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.05
2.74
1.13
5.46
0.45
-0.11
-3.91
-0.79
-2.54
0.9
0.15
0.25
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
666.614

>  <PUBCHEM_SHAPE_VOLUME>
200.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
