25238
 OpenBabel05082101303D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.6006   -0.6276    0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    1.9012    0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -2.8896    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.2160   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.4802    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.7853    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -0.0724   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.9192   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.5239   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -1.4851   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.4366   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.6190    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -1.8052    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -0.7437   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669    0.8873   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    0.0158   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    0.2730    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.9040   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    1.5969   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.4604    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.1561    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.9151   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.8132   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    1.9115   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.4551   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -1.3028   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -2.3768   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -2.6277    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -1.7708    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    1.1403   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -0.9146    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    0.0340    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.9343   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    2.3884   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    2.7771    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.7376    2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    3.3363    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    1.1488    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    2.1094    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25238

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.23
10 -0.15
11 -0.14
12 -0.15
13 0.66
14 -0.15
15 -0.15
16 -0.29
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 -0.3
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.14
5 0.08
6 0.08
7 0.28
8 -0.15
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
6 11 14 15 17 18 19 rings
6 4 5 6 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000629600000098

>  <PUBCHEM_MMFF94_ENERGY>
80.2703

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18187366502516976685
10366900 7 18260544529247934771
10906281 52 18200613448457018912
12293681 160 18272088245202323760
12788726 201 18058733481615928320
12916748 109 18186809058300276079
14790565 3 17981613662940215305
14931854 50 18341609257757866229
15196674 1 18336264535665879327
17959699 21 18334861640823729356
18186145 218 18060131051294671539
18222031 100 12247679366394193478
18608769 82 18336267950819189291
18769570 83 18040994046981509052
200 152 16128660743010517042
20645477 56 18260831518076598950
21279426 13 18339643313728971900
22079108 93 13407085846141574750
221357 26 18343579634271286213
22224240 67 12251907022551222061
23402539 116 18408600370448669022
23402655 69 18341330007278354207
23558518 356 17695077595562191514
23559900 14 18412546505803397438
25 1 18336262366797390247
2637199 183 18334579010405805307
26918003 58 9151170944250226847
2916195 48 18409444795405382276
293599 30 18334859385517265599
3004659 81 18263084327941237678
34934 24 18413666920557403398
4072396 5 18410002227127766042
5104073 3 18187647951207068763
5283173 99 18413106135183304632
7226269 152 18411978053464471064

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
11.69
2.4
1.09
5.04
0.07
-0.19
-3.7
2.66
-0.98
-0.83
0.21
-0.18
0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
877.02

>  <PUBCHEM_SHAPE_VOLUME>
229.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
