94403
 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  3  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  3  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>
94403

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000170C3000000C9

>  <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

$$$$
