12263583
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.5256    0.4024   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    1.8190   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.6712    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.3038   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.2280   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.9527   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    0.5423   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.0749   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.9473    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.4656    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -2.0828    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.7781    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -0.5761    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -1.8892   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    2.0731   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    0.8771   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    2.7432   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    2.4204    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.3304   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.2428    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -3.1064    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -2.5634    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -0.2158   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -0.7190    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -2.5885   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -2.3559   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -1.7434   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.8377    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12263583

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.28
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
28 0.45
3 -0.57
4 0.14
5 -0.14
6 0.06
7 0.08
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 5 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00BB209F0000000F

>  <PUBCHEM_MMFF94_ENERGY>
27.1175

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17560239261714412116
13571099 52 12103577367619337969
15076042 46 18338801233740492657
16945 1 18267300022492520621
17804303 29 18340497715419882207
17834069 15 18412831265480627655
17990270 104 18263361567546807660
19049666 15 18201434749051088376
19422 9 17967540081533793772
20361792 2 17023452165958852716
20645477 70 17537996257939705087
20711983 138 18272365335112279288
22445834 79 18123194760001754647
22721475 48 18409450314586089646
23463225 33 18408046203840673790
23552423 10 17755024438334314493
2748010 2 18410003330032001831
369184 2 17059776757707781841
449060 23 18114178700155635602
53812653 166 18267871575450026109
598444 67 18193840340443821814
7364860 26 18049447233798606844

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.25
2.29
1.01
1.93
0.31
-0.2
1.79
-0.51
-0.23
0.19
0.33
-0.17
0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.277

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
