5463875
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.8482    0.4211   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    0.2331    1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -0.4822   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.9562   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.2201    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.6949    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    1.2764    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.2000   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    1.0388   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    1.5263   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.2503    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.6919    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -1.0549   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.5676   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -0.7990   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -2.0337   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -0.1673    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -1.7578    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.6003    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -0.4286    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.4925   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    1.7509    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    1.7508    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.9022   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.7458    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    1.9862   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    2.2762   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -2.2504   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.7818   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -2.1129    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463875

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 0.66
12 0.06
2 -0.57
24 0.15
25 0.15
6 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00535F430000005D

>  <PUBCHEM_MMFF94_ENERGY>
14.5428

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 12535624998782246510
11132069 177 18409169913192876015
11615757 297 17703787037603216008
11987891 27 16515681143827751578
124424 183 11530478922084624110
12932764 1 18336832987509375414
13237642 15 18340483473619506810
13549 16 8502381031094486950
14289901 80 18260830388853465536
14445660 50 17988932162478367963
15239154 128 15267341821065447122
177051 138 17603587409208628434
17834072 32 12319194879503720347
17834072 33 16988553624418498517
17834072 8 9367079864747344730
18186145 218 17988928829968900710
190213 19 17418092100799733714
20279233 1 18411134697611618815
20645477 56 18116995486091045421
20645477 70 17559666235999797726
20742870 56 10809335638390750116
21079973 296 18335420213641031931
21501925 9 17822009839236143580
22169311 21 18261104115530047166
22485316 2 18408319982214949247
23532345 42 18187081776266068084
57812782 119 16877662366050302604
581208 293 12757155688642811648
9882013 296 18342457092575058402

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.48
1.46
1.05
3.83
0.09
0.15
-0.71
1.93
-0.45
-0.1
-0.09
0.07
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.476

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
