638500
 OpenBabel05082101313D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.8897   -0.1829   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    0.8728    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    1.8908   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.2533   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    1.4273   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -1.1283   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.7095   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    1.4567   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -1.5657   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.8746    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -0.0326   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -2.8659   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -0.8684    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -0.7982    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -1.2307    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253   -2.2886    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.1742    2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    0.8109    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484    1.8396    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    2.9870   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    1.5404   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.0002   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    0.2025   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.1260    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -1.8557   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    0.4094   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    1.9149   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    1.8605    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    2.9525    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.3588    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.6920    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -0.5429   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.0568    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -3.3839   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -3.5718   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -2.6986   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -1.4112    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -2.1341   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -2.7715    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -2.6993   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -2.5532    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -0.5762    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -0.4103    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.9106    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    2.6299    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.2847   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945    1.3792   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  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 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638500

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 -0.29
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
17 0.14
18 0.66
19 0.06
2 -0.57
26 0.15
3 0.14
32 0.15
33 0.15
4 0.14
5 -0.28
6 0.14
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 14 16 17 hydrophobe
4 3 5 8 11 hydrophobe
4 4 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0009BE24000000CF

>  <PUBCHEM_MMFF94_ENERGY>
24.0278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 13335319635854869657
10692045 39 18271253707377018927
10730089 43 16271638014383341160
11089746 13 14620526605577641132
11128504 68 10303817574743833108
12107183 9 18409729525888058642
12422481 6 18261673675369305559
12467345 10 18335420127752125528
12633257 1 18341331171082733196
12670546 177 10663830658462967957
13135754 10 15864341399115227647
14251732 14 10881406426140917461
14251758 9 18186516575316948821
14251764 18 18336265738071989020
14251764 30 15068623781446998601
14251764 38 15913334610393052944
14466204 15 18272937115608424209
14528608 73 10807939279829324826
14767858 380 9871458816308205848
14774955 27 13254791378551147242
14951699 99 17702939374669144368
15003188 100 11671773897743670858
15537594 2 18040435525418841054
15728490 83 17246374610224395738
173720 79 18272092712474641767
17818456 19 18342463633747167420
1813 80 16877942745984511302
19078846 21 18129381665024369772
20429552 37 18262519178215402854
20554085 129 17703786973727313435
20621476 21 14779268591983495896
20765182 33 18333732381793206893
212916 134 17632579370127168734
21315759 148 16226341411820223961
21403212 168 18260821554459269395
21421861 104 18334016095123151172
23016692 55 12035448363562133443
23559900 14 17559979700014144350
2838139 119 16128380324643149905
3117164 225 18408325492520872459
341906 21 17346324838034959850
345986 75 18261943056172123024
4072396 5 17988646276544007196
43658 37 10519978284496066134
445580 126 18271250401169982361
495365 180 16630263432280493030
5104073 3 18262799691118939448
5207 217 10807923877833923756
5312625 73 9871457721123395462
573450 72 18271242849493674359
6422251 121 17170669978544451346
7064713 232 18200867474461784526
7918774 8 15140684674056674401
8217 86 10519690195243599269
8509985 295 18272655653432147840
88748 71 17096628926223442314
9981440 41 18271819982399817579

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.88
2.59
1.76
5.57
0.81
0.4
-1.38
8.71
-0.1
-0.49
-0.72
-0.05
-2.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
719.762

>  <PUBCHEM_SHAPE_VOLUME>
234.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
