5463910
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
    3.4346   -0.8301    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.1391   -0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6981   -0.9326    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -1.3994   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -0.2125   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.4127    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.7966    0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5051   -0.9913   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.2207    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.9498   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.1252    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    0.7318   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -1.8218    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.3423    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.1127   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.9556    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    0.2837   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.6158   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.4092    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    1.0567    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    1.2105    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.3958   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.4057   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.8327   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.7281    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    0.5848   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    1.9850   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    2.4889   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    1.5932   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    2.6628   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.5904    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463910

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
22
212
128
23
50
132
109
235
54
2
152
116
93
234
210
40
72
114
209
7
26
223
3
227
180
60
35
206
173
127
105
146
219
15
124
41
89
200
135
207
224
44
86
92
218
143
98
28
161
103
121
4
11
214
27
154
110
85
221
63
222
171
83
194
160
215
153
231
64
56
213
45
71
220
189
12
141
112
175
230
138
177
39
129
208
30
118
55
111
181
102
67
191
133
228
13
162
95
225
165
217
65
157
108
169
178
73
80
136
37
179
201
193
59
151
211
183
137
25
233
21
174
34
81
78
205
24
53
74
232
117
203
88
202
32
188
134
20
147
10
192
17
176
126
119
144
186
31
226
187
77
184
190
101
229
1
104
90
123
36
29
216
159
204
158
145
87
100
163
149
42
150
9
164
47
79
199
156
99
8
46
166
185
122
167
52
148
70
155
84
68
139
198
107
38
94
51
125
18
172
97
96
48
19
170
6
106
131
142
58
115
66
69
195
62
5
120
196
113
16
61
82
91
130
197
49
168
57
75
43
182
14
140
33
76

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
3 2 3 6 hydrophobe
3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00535F6600000080

>  <PUBCHEM_MMFF94_ENERGY>
12.9113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.705

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18340496641799591769
12162725 195 18340483460523562575
12897270 3 15482400814758318231
12932764 1 17417257661478901231
13571099 52 17989485233927867658
13922767 16 18334294227892781137
14325111 11 18411138077645346499
14390081 3 17704075083927173899
14897335 6 17988358179091677271
15757776 16 9871461002583787584
15775835 57 18342741844427452873
17834069 15 18187356584983802844
18511873 20 18408600349242981186
20201158 50 12103842367080395652
20279233 1 14979958081540943509
20653085 51 18270976716298166447
20711983 138 14997100541538832580
20711983 171 18342741857301688460
20715346 28 16153980343750518926
21293036 1 13038896729586580681
22169311 14 17458070352260175481
230 275 18272663306878908729
23402539 116 17059762335144538825
23557571 272 16271923873988728555
305870 269 18340767040045258907
3248919 1 18337666528834182126
5084963 1 18337655520838160390
94968 8 8934707890697685281

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.19
1.58
1.08
1.97
0.38
0.09
2.04
-0.85
-0.27
0.27
0.04
-0.05
-0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.647

>  <PUBCHEM_SHAPE_VOLUME>
140.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
