5362696
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.8553   -0.8395   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -0.7322   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    0.6353   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.3785   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    1.6463   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -2.7039    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    1.2366   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.5554    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    1.1476    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -0.0665    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -0.5005    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -1.3994   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -0.6197    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.5061   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.0408   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -1.5052   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -0.7966    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.6001   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8181    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -3.4416    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -2.5866    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -3.1021    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.7334   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    2.1363    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.8722    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.8066   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.2859    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.3841    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -1.1372   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5362696

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
135
51
79
159
55
4
93
58
24
161
123
142
92
40
91
36
31
165
29
167
22
147
127
108
64
32
48
69
160
66
14
44
27
8
148
168
23
41
153
2
156
38
67
150
90
95
65
46
18
85
143
102
121
163
99
5
80
144
6
81
105
117
152
73
42
136
54
155
17
146
111
49
45
157
112
120
62
166
101
164
133
72
84
94
154
116
28
145
47
56
12
11
53
70
131
110
139
61
63
115
151
15
57
106
9
122
114
52
149
124
86
3
21
30
98
140
77
76
87
118
132
158
75
26
97
33
89
78
7
113
59
100
34
35
128
107
129
126
19
16
130
138
74
103
125
162
134
88
68
137
71
25
10
20
50
83
39
119
82
109
37
60
13
96
141
104

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.29
11 0.42
23 0.15
24 0.15
25 0.15
26 0.15
29 0.4
5 0.14
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D40800000087

>  <PUBCHEM_MMFF94_ENERGY>
14.9606

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 16385350219233252930
11987891 36 18408612456476259122
14251711 518 17323522886504111122
14251717 144 18409445907712202150
15375462 189 18271815618142884235
15757776 16 18410011035461787054
19021347 11 18408046212478067978
20201158 50 18260833691308964843
20645477 70 18343584062245217159
20724930 33 17832420891633513690
23552423 10 18336557027044020937
257057 1 17829035521027366778
2871803 45 18410576192780530757
449060 23 18059030392567788260
581208 293 18340204193202564848
58999712 38 18409171034200361338
59345605 21 18269541892816928815
8199 65 18409169921904324802

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.96
2.37
0.9
4.38
1.09
-0.08
1.66
-1.55
-1.45
0.49
0.3
0.06
-0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.035

>  <PUBCHEM_SHAPE_VOLUME>
139.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
