5352450
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.1475    0.3538    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.1871   -1.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.7344    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.1238    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.2755    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.0848   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.2688   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.2609   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.5916   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.9361    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -1.2238    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.5994    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.1303   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.1662    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    0.8818   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -1.1725    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -0.5991    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -1.9496   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.8627   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -1.3818   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    1.5532    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    2.3427    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.9360   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.8232    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -1.9667   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -0.3439    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -1.6373    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  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 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352450

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
51
140
42
96
62
58
57
90
120
133
142
141
157
82
91
63
98
122
23
74
77
129
10
100
69
87
161
19
70
67
72
65
73
34
143
146
150
93
117
2
160
36
103
111
12
49
37
81
144
32
75
41
31
104
136
137
3
108
84
53
16
132
97
38
134
101
64
126
114
25
131
71
123
119
92
46
40
20
43
158
115
164
106
14
138
27
147
135
47
107
116
139
124
83
50
30
80
8
54
22
109
118
79
121
105
56
127
78
24
66
6
45
21
85
61
110
156
44
130
18
15
125
59
95
11
28
33
163
88
26
39
89
68
159
13
35
148
48
155
112
102
7
9
17
5
162
86
4
52
153
154
145
152
29
60
128
55
151
113
149
94
99

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
11 0.14
2 -0.57
24 0.15
5 0.28
7 -0.12
8 0.71
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AC0200000033

>  <PUBCHEM_MMFF94_ENERGY>
16.9036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 15410892976951113986
11062470 55 11025790998707571554
12032990 46 18342741818789264546
12932764 1 17203316849599575296
14325111 11 18411697682088302128
14993402 34 16732702778566425995
15219456 202 17845943931018944287
177051 138 18410576214297623494
17834074 16 18412546504928288758
190213 19 18272928310983158360
19026448 4 18342735208992948976
19422 9 18334016086069018612
1986462 14 18335702710872407700
20645477 70 17274536512898201542
20711985 327 17240205438683057492
21293036 1 15140958482522094875
22485316 2 18059851787762063338
23402539 116 16950555559309040078
42627469 27 14405188369399255431
449060 23 18187362181342416547
528716 315 17458064871786999083

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.62
1.27
0.94
2.76
0.07
-0.17
-2.22
0.32
-0.88
0
0.22
-0.01
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.764

>  <PUBCHEM_SHAPE_VOLUME>
135.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
