106823
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    3.1757   -0.1569    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -1.0752    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    1.5647    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.8091   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.3572   -0.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2492    0.6156   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    0.8320   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.1470   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.4084   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.9107   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -0.8054    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -1.9691   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    2.4643   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    1.4314    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.0580   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    2.6868    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.5392   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    0.3675    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -0.1984   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    1.6684    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.1318   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.6967   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.0338   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.1904   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -1.2463   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.0407    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -1.5978    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.1961    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -2.7970   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.5485   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -2.3482   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.6761    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106823

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
129
189
58
85
186
169
6
135
71
187
153
110
167
180
39
31
188
55
21
34
7
164
82
92
90
168
89
5
30
184
22
3
142
116
175
73
109
151
126
43
53
65
10
185
132
150
183
181
9
28
99
68
163
93
113
60
178
139
174
17
172
145
19
173
8
112
81
76
14
122
115
171
11
46
162
57
148
111
47
75
149
147
177
23
77
91
152
27
95
2
84
176
38
105
117
26
48
160
128
134
69
144
86
146
51
131
80
98
49
13
61
119
12
127
50
94
79
179
161
170
107
159
29
64
24
114
96
45
20
78
104
18
25
130
54
63
120
137
36
102
156
141
103
62
52
118
138
66
123
88
56
143
74
16
108
124
35
44
67
40
106
154
59
83
182
121
33
70
125
72
4
41
158
42
140
157
100
101
32
97
87
37
133
165
136
15
166
155

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.45
12 0.06
2 -0.57
32 0.4
5 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
3 3 4 5 hydrophobe
3 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001A147000000BD

>  <PUBCHEM_MMFF94_ENERGY>
27.7975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.531

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343580750392966868
11132069 177 18343011220449401822
11769659 78 16660914509227182632
11987891 36 18335142003060765365
12032990 46 18409735032278751182
12382932 28 18340206276398860049
12932764 1 16988842735636129749
14251717 144 18271241716160073087
14252887 29 18342470222580323491
15375358 24 18338792330526352949
15757776 16 18335691750416587799
16945 1 18273214205138448732
18186145 218 16845291652891364352
201361 129 15339130004399713263
20201158 50 18335139787131960195
20279233 1 18334859403277350975
20511035 2 17975420427256534132
20645477 70 18411414051375638877
20871998 22 18340217284468254221
21061003 4 18202280307879356409
23380061 330 18341323474532811671
2748010 2 18126003758702150821
568465 68 18272936063230251451
57812782 119 17530677719128219529
81228 2 18121224169072681605

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.76
1.77
1.1
3.45
0.07
0.16
0.79
1.48
-0.28
-0.46
-0.07
0.37
0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.957

>  <PUBCHEM_SHAPE_VOLUME>
147

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
