7353
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.2139    1.1083    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.2356   -1.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    0.4948   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.2177    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    0.0723   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    0.7313    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    0.1905   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.7185    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -1.6694    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -1.1929    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.3984   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -0.3095   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -0.1454    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.8778    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.1038   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.1538    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    1.5480    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    0.4575    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    0.6744   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    1.7569    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -1.9847    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -2.3357    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.8112   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.0105    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -1.9829    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.5686    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7353

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 4 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001CB90000006C

>  <PUBCHEM_MMFF94_ENERGY>
20.3895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18272936002921646928
10857977 72 17632584871884997710
11062470 55 13686294664704613145
11769659 78 18261390074415691434
124424 183 18201998807116679729
12897270 3 14923937972711521464
12932764 1 18337963384051817569
14325111 11 18408325514064085840
14390081 3 10303818682871840682
14577589 140 17917992776113538245
15310529 11 18408323310962342348
18186145 218 14057003836335701614
18511873 20 18335706013923973441
19422 9 18187933910034599266
20201158 50 18408605829553029738
20281407 28 18412266138152802248
20645464 45 14979959172626225428
21028194 46 10953459630896381224
21293036 1 12757160077640439326
22485316 2 18408038524507596778
23402539 116 18201151080137600949
23552423 10 18191871329940705549
3248919 1 17458906062427343984

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.99
1.29
0.93
1.85
0.48
0.15
1.38
-0.49
-0.32
-0.17
0.08
-0.02
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.143

>  <PUBCHEM_SHAPE_VOLUME>
123.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
