23623724
 OpenBabel05082101323D

 46 46  0  0  1  0  0  0  0  0999 V2000
   -0.3318    0.7936   -0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    1.3217   -1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -1.0399    0.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1451   -0.1063    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -1.0620   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -0.5409   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -2.4513    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.4339   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.2856   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    0.5595    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -0.6901    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    1.0158   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    1.7299    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    0.8236    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.3008    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    0.6395    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -0.5113   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514    0.1554    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -0.9955   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039   -0.6621    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -0.6696    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.9204    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -0.0823    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -1.4880   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -1.7444   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -0.5639   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.5519   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -3.0647    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -2.4314    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -2.9600   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    0.0887   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    1.4126   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    0.1497   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.0088   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -1.4108    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2954   -0.4824    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -1.1580    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    2.6295    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    1.8154    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    0.1032    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.7931    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    1.2738    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.8307   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574    0.4139    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636   -1.6407   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062   -1.0412   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  1  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23623724

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.28
11 0.14
12 0.66
13 -0.3
14 0.2
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
38 0.15
39 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 3 4 5 hydrophobe
3 6 8 10 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0168782C000000C1

>  <PUBCHEM_MMFF94_ENERGY>
39.628

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.608

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 13182731559419746178
10447042 23 17313100843449304699
10613725 11 8430597219493673979
106641 1 17918276489195614187
10670039 82 7997699675625166167
10803635 8 14779267536080793827
11315181 36 17775287184294994929
11719270 70 16660360377079302490
12236239 1 17632581543311879464
12516196 113 18410296917154363393
12596602 18 17989210325924478483
12916748 109 17203613670884772624
13533116 47 18186798038116100810
13668630 136 15068341203032841104
13914758 101 13407064882221657981
1420 363 17676491635589353350
14251751 18 14779847000056997857
14251752 14 13117993409866062437
14251757 52 16630528418798528784
14251758 9 10231752292878027990
14251764 18 11095877168423329273
14341114 176 17203337684348622175
14341114 328 17917431991019092315
146900 427 18343018887361677306
14848160 23 15936411147604588632
14849402 71 17987796466084368744
14933364 13 16845578621068021168
15475509 8 10015598228437642994
15716309 27 18413388735045197239
17834072 8 10807933765054257062
18222031 100 14779553357754578454
19377110 9 18410852127455190626
19489759 90 14345793842568258437
20281389 69 15123511393526527858
20735858 18 18186237334203344698
22079108 93 18341611534169121110
2215653 11 9439404631848168756
22224240 67 18411135857121153634
23035841 295 18343868805159569175
23402539 116 12684810030816272151
23559900 14 15647626682360288581
29717793 49 10881400920509821786
300161 21 18412827950261649855
347723 3 11386364846510786701
4325135 7 18410855460128181303
4340502 62 18408041806295562834
465052 167 16443069404914920108
5104073 3 18042682793414216704
5283173 99 15068611674224303183
559249 180 13117998911904071161
5758199 1 18341615940684260706
59682541 35 18260832648085527776
59755656 215 12324233949914867904
6328613 192 12391506516583091258
6913067 236 17676202472642249870
8988823 20 13479135714119003398

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
19.14
1.55
1.33
3.8
0.31
0.13
-2
-5.23
1.15
-0.33
-0.15
-0.08
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
795.168

>  <PUBCHEM_SHAPE_VOLUME>
236.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
