5356544
 OpenBabel05082101313D

 42 41  0  0  1  0  0  0  0  0999 V2000
    3.5665   -0.3287   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    0.4079   -0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5379   -0.3749   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.8102   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -1.8262    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -1.7946    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -1.8121   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    1.7488   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.5400    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.6029   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.7752    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.6785   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.7097   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.5491    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    2.9386   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.7521    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.1854   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -0.4541   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -2.3155   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -2.3933   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -1.9146    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -1.8547   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -2.7280   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.3797   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    2.2994   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    1.5963   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.7858    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.6893   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.6179    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.8134    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.5562    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.9671    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -0.4745   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.7761   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.7197    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.3928    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    2.8547   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    3.1123    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    3.8168   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    1.6936    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    2.6975    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.9598    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5356544

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
96
107
246
43
300
309
311
214
104
308
84
318
142
134
109
97
202
137
77
180
249
267
108
79
118
286
273
297
90
94
218
31
247
265
190
209
301
130
138
315
59
304
261
39
186
252
121
92
237
281
64
52
115
296
290
207
23
285
157
155
229
280
40
73
11
34
257
312
208
172
213
200
295
294
127
235
259
93
72
314
132
299
150
216
173
88
270
69
105
182
36
268
223
102
89
219
81
198
277
256
7
141
289
238
174
248
144
16
292
66
22
284
303
47
250
164
298
116
228
125
279
263
183
163
168
76
25
38
86
153
258
145
199
46
56
32
65
124
283
91
146
313
293
231
251
18
176
61
234
195
19
276
139
188
307
13
68
136
197
305
193
12
215
45
53
236
44
37
71
211
187
54
271
203
26
154
133
83
254
156
181
103
55
222
15
194
232
244
275
48
266
177
191
241
167
63
60
274
14
226
95
227
225
101
21
161
204
131
171
4
33
288
162
149
169
242
184
185
175
306
143
27
74
151
29
114
41
310
99
106
110
189
119
253
135
302
282
24
291
111
85
221
245
8
166
178
196
192
264
6
17
113
262
217
239
75
165
230
278
317
158
100
62
269
42
82
78
316
272
240
159
98
9
287
201
1
140
120
179
255
123
70
233
50
220
224
112
10
117
58
57
35
20
129
147
30
243
160
170
260
87
28
206
80
148
212
205
49
210
122
67
51
5
128
3
126
152

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
16 0.14
2 0.42
21 0.15
27 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.29
6 -0.28
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
3 13 15 16 hydrophobe
4 6 7 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0051BC000000006B

>  <PUBCHEM_MMFF94_ENERGY>
27.4666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

>  <PUBCHEM_SHAPE_FINGERPRINT>
128993 33 18123200008547138697
13132413 78 17688580568421528666
13693222 7 18266166237089058605
13764800 53 18188219791927479867
14251711 518 17543341013641486240
14251745 187 18343581832919956220
14251764 3 15766351947806059786
14386348 128 18127135182222103633
14817 1 13058294687359592873
15775835 57 18198345048462911221
16945 1 18267282374519588583
18981168 100 18114474348725071555
192875 21 18118936226786817493
20510252 161 17897449620993200771
21524375 3 18268711598065300295
22802520 49 18268453294168126542
23402539 116 18270104833737401423
23419403 2 14252002442401856439
23557571 272 17985524861986115471
25610 171 18263076789650868107
3286 77 16916227817956921334
44154327 71 18336552625161582413
549884 4 17773030839477716417
81228 2 18339636858287637377

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.87
2.89
1.68
1.49
0.79
0.79
1.4
-0.13
-1.57
-0.09
0.31
-0.08
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
614.419

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
