61416
 OpenBabel05082101303D

 45 44  0  0  1  0  0  0  0  0999 V2000
   -2.2546   -1.3893    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.3682    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -1.7923   -0.8270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9572   -1.3541   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.0030    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.0992   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -3.0660   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.4188    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    0.4366   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    0.5950    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    1.2790   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    1.2502    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.4160    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    2.2685   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    1.5435    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.9551    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    3.3805   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.0035   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.4817   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -2.0322   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.0740    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -2.7683    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.2632    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.7679   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079   -3.9172   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -3.3239   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -2.9317   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -2.6184    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -3.3456    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.0224   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    1.3237    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    0.0842    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    1.7902   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.5327   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    2.7082   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    1.7508   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    2.6106   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.9904   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881    1.2572    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    1.4527    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    2.9888    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    2.0229    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    3.8479   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    4.1575   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    3.0197    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61416

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
45
173
275
271
44
92
5
80
53
177
150
72
202
151
197
277
47
148
219
115
81
239
257
82
165
262
12
112
51
266
55
126
114
191
208
237
244
14
77
279
123
116
268
229
7
98
96
140
241
155
248
168
169
154
67
104
162
221
42
15
230
28
18
211
228
139
100
205
138
87
50
57
79
122
255
276
196
125
247
267
30
232
223
144
227
39
234
105
240
213
48
118
261
130
27
121
183
6
38
137
26
106
23
1
89
142
184
117
224
64
111
52
175
68
70
74
278
181
90
263
33
134
129
269
62
214
128
93
46
69
225
102
61
119
236
195
91
158
101
83
71
132
4
88
163
19
201
75
13
204
174
8
216
166
189
193
124
99
222
66
120
147
171
152
108
22
25
97
131
176
272
199
17
41
231
265
149
179
274
256
36
161
215
212
188
203
34
63
24
238
110
113
254
145
136
252
58
109
20
200
182
65
146
141
253
127
85
242
233
170
54
11
258
84
207
153
76
2
209
178
164
251
270
220
59
198
159
192
259
10
49
185
217
156
273
186
206
218
16
133
40
250
260
35
86
235
172
246
78
56
160
29
157
31
43
210
249
60
194
226
135
180
73
95
32
167
21
37
103
9
243
245
190
143
264
107
187
94

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
12 -0.28
13 0.66
15 0.14
16 0.14
2 -0.57
30 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 12 15 16 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFE8000000AD

>  <PUBCHEM_MMFF94_ENERGY>
16.6361

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17265514220744131222
11552529 35 16300366122691732138
11725454 13 18410854365096579074
12403259 415 18337966600997997222
12549972 3 17534931605136374299
12596602 18 16226615233228230856
12633257 1 16660366965152939580
12892183 10 17821732771012313162
13103583 49 16081088190765624824
13134695 92 17694233161826425742
14123255 352 18411135861859122076
14251732 17 18262512598868343696
14251740 79 11743853485940278932
14251764 30 11819559139395035560
14251764 38 18193832648162883657
14957384 54 18339630252928798520
15295992 7 17608946287306854155
17834072 32 18336263461781896732
19752476 56 17981039722165132557
20645477 56 17915191323940226478
21315764 268 18127408076175839088
21401589 2 18188213109248823289
21713013 43 12031784742930146059
23466295 7 12640930089499509701
27216 239 18259707821830695097
329604 57 10303807709831890136
43658 37 18191301573070703797
5486654 36 8574434252866530431
633830 44 17058956401785114734
8217 86 10303519654817653808
9862522 239 18409726304884067966
9981440 41 18114179714158379595

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
10.18
3.8
1.59
8.88
0.11
-0.34
-11.85
-0.38
-2.36
1.1
-0.86
0.3
2.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.719

>  <PUBCHEM_SHAPE_VOLUME>
212.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
