5281535
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.9330    2.4933    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -2.5801    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -2.1243    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -1.9666   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.5258    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.0572    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.0021    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -2.9305   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.4676   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    1.6836    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.2647   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    1.4906   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -0.2419    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    2.4933    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.7409   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.7255   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -2.3166    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -3.6741    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -2.2363   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -2.3892   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -0.9247    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.8989    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -0.5310    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.2965    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    1.3451    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -2.6099   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.8748   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -3.9934   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.0435   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    0.1041   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -1.3329    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    0.1272    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    1.9773   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.6646    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    3.0220   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    2.1202   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.6446   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    0.2338   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281535

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 -0.12
12 -0.15
13 0.14
14 -0.3
15 0.5
16 -0.3
2 0.14
23 0.15
29 0.15
3 -0.28
33 0.15
34 0.15
35 0.15
36 0.06
37 0.15
38 0.15
4 0.14
5 0.14
6 -0.29
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 8 hydrophobe
4 2 3 4 9 hydrophobe
5 5 6 7 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
005096FF000000A7

>  <PUBCHEM_MMFF94_ENERGY>
24.1543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18193551392587870023
128993 33 18261395610465005748
13618510 140 18408879629385973293
13764800 53 17970070156499922195
14123250 116 16885293174284552716
1420 336 17832984219185022893
14251711 518 17469871651068785538
14251745 187 18271256035486092484
14251751 93 18335433382248054180
14251757 17 17984172329671340990
14386348 128 18190176965321224157
14713325 29 17681586897485721382
15775835 57 18115865376799403468
17357990 137 18114733941048883914
20539926 19 18408318899756538200
20671657 1 18412260610292963530
21524375 3 18262229027389014506
22802520 49 17909844458738498644
2334 1 17689707988804264105
23419403 2 16887011423427532962
23526113 38 17845114976835507756
23557571 272 17485357112525700522
23559900 14 18341901844511355500
2637199 183 18336847336815678932
2748010 2 17834372550115078862
3797600 57 17532663535917519089
44154327 71 18188491397179873861
5283173 99 18266474281472701124
81228 2 17475231782880847139

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.47
3.5
1.29
2.17
0.87
-0.09
-2.44
-0.57
0.3
0.01
-1.04
-0.05
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.916

>  <PUBCHEM_SHAPE_VOLUME>
196.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
