11105826
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -1.6585   -0.9944   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    0.9612    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -0.1496    0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7148   -0.8308   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    1.2053   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.0036   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    1.5233   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.7007   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.4673    0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4727    0.1480   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -1.1024   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.4039    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.0173    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -1.0220   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.8192    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.2488   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    1.9827    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.9835   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.1757    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    2.6061   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    1.1300   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.6741   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.8939   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.7561    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -0.3816   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    1.1018   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.8545   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.1936    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.7399    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    1.0986    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    0.8580    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.5262    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  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 11  1  0  0  0  0
  9 24  1  1  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11105826

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.28
7 0.28
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00A9762200000030

>  <PUBCHEM_MMFF94_ENERGY>
19.373

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18335987488610566197
11401426 45 18334292076551853463
124424 183 12107787414800979454
12932764 1 17846206744452658350
13214271 11 18343580724734069541
13237642 15 18272651285587363282
14123238 8 18343302591479077338
14325111 11 18337676321639062070
15219456 202 18200600185371279262
17802600 8 18335136518361434108
18186145 218 16845572015840713102
187816 3 17458062698887001131
190213 19 15574717993297025984
1986462 14 18411706452295456654
200 152 15213016067875103587
20645477 56 18264493892814863709
20645477 70 17130986452392738502
20828058 21 18408325475905193990
22485316 2 18343584027347700582
23048698 100 16225768532366046716
23402539 116 18335133224369515983
23557571 272 18341345408883488772
23559900 14 18266460915201659534
3248919 1 16732998491665658458
42 15 18040994000068905482
449060 50 17489588991442286474
573450 72 17821999883512507568
6333449 129 18411136909641095429

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.95
1.3
0.86
7
0.28
0.1
-0.54
1.41
-1.13
-0.16
0.48
0.07
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.121

>  <PUBCHEM_SHAPE_VOLUME>
144

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
