439223
 OpenBabel05082101313D

 44 43  0  0  1  0  0  0  0  0999 V2000
   -4.1447    1.6178    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.2625    0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2900   -0.2931    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.6476   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.1321   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.5257   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    1.0567   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    0.6627    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    0.8072    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.8773    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.4870   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.4902    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.3041    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -0.5709   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -1.7356    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.4192   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -1.5636    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -0.8312    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.5653    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041   -1.3761   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.4743   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -0.7278   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    0.6450   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -3.2986   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -2.3425   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -2.9371    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    2.0331   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    1.0437   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    0.5264    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    2.8133   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.1078    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.2910   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    2.3414   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.0199    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.2392    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.3301    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    0.1958    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    2.4418    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -1.6290    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -1.8122    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -2.6724    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.5325   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.4796   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -1.2264   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  3  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 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439223

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
309
192
153
171
215
6
326
196
50
82
185
98
220
188
136
39
278
126
255
253
77
268
232
43
317
299
200
194
78
291
140
41
73
79
235
263
256
163
274
72
13
22
70
11
323
154
213
162
222
133
15
297
199
142
290
270
180
148
252
110
134
124
3
159
277
279
234
24
216
315
207
174
48
167
149
184
264
293
166
121
227
102
240
243
57
66
320
94
330
191
245
313
307
46
211
238
287
107
312
247
56
8
151
322
203
168
61
197
127
2
209
301
233
59
26
273
189
156
241
257
205
261
76
269
262
40
160
75
18
288
324
122
28
91
195
69
108
327
226
147
132
106
182
318
111
283
101
42
109
198
286
36
62
179
7
83
161
328
314
236
60
275
33
172
175
303
165
248
201
114
23
125
146
289
143
310
276
120
51
67
223
190
176
29
54
300
259
14
128
89
129
228
177
225
25
55
204
280
123
145
99
21
169
306
87
44
164
258
321
284
285
16
224
302
35
202
74
115
251
37
103
32
311
31
52
45
64
260
292
193
305
68
254
130
155
152
170
295
38
113
86
112
119
47
178
139
186
158
242
265
219
95
30
116
308
81
88
173
218
210
281
296
250
181
231
244
27
53
157
65
212
63
237
294
9
187
230
229
97
137
208
5
118
206
221
183
304
329
104
58
331
267
10
90
272
49
319
217
141
96
138
246
92
150
249
214
266
298
131
100
85
144
316
19
20
80
135
71
93
84
34
271
17
4
105
282
239
12
325

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
27 0.15
37 0.15
38 0.4
5 0.14
7 -0.29
8 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 6 hydrophobe
3 14 15 16 hydrophobe
4 9 10 11 13 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006B3B700000135

>  <PUBCHEM_MMFF94_ENERGY>
33.8893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.632

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 9583246097669674314
11128504 68 16298109795882198374
11405975 8 18341612650317565777
11796584 16 18272937137141198542
124424 183 17489307507870509601
12555020 224 18410844478588253111
12596602 18 13973956610593440030
13167823 11 18338233872539095291
13583140 156 17201912850301698225
13675066 3 17775280595008223136
14123238 8 8142086459603514289
14251731 8 18412265012660575565
14251758 9 17775568615383224212
14251764 18 18272091621436890889
14366163 111 15574714716274104236
15183329 4 18411419488350534975
15531645 54 18413388713960971805
17349148 13 12391512000865450603
17834072 33 18410573998268533073
17834072 8 18412827979704110780
18186145 218 16226323827996955252
19141452 34 18411980282193638927
19489759 90 17203611463123792329
20281475 54 18335697286397323652
20374829 77 18407757040977952658
20645477 70 18342459270482245164
20832881 197 18408323268060058056
21267235 1 18335989744206855395
2215653 11 18343300353421392919
22485316 2 18340485672431843376
22950370 63 18260269646339187004
23016692 55 18342750594050944556
23402539 116 18202277027389213317
23559900 14 18272083950135015032
3004659 81 18187086114510181838
351380 180 10663818576757101854
4214541 1 18411981373437026929
5104073 3 18271807972789848481
542803 24 13912316876480547589
559249 180 18339638949868352867
58051976 100 18409448115589104055
633830 44 17530961448841473864
77779 3 18338516451396319017
960060 61 18040158435492651438

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
12.76
2.02
0.96
1.77
0.47
0.14
3.56
0.92
-0.35
-0.05
0.73
0.14
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.628

>  <PUBCHEM_SHAPE_VOLUME>
201.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
