53423642
 OpenBabel05082101323D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.6631    2.9389    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -0.9018    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.9134   -0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    1.6989   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.3159   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    1.6440   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.3742   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.8418   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.1840   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    2.9638    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -0.1019   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161   -1.0071   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.8240    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -2.3148   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -2.1655    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -2.1976    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -2.1674   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.7823    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    1.6974   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    1.8952    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    1.7808   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.2203   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    3.9365    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -0.7046   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.4345    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -3.2286   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -3.0236    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -2.9027    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -2.9373   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53423642

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 -0.01
11 -0.04
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.01
17 -0.01
2 -0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
4 -0.18
5 0.36
6 -0.04
7 0.36
8 -0.15
9 -0.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 6 8 10 rings
5 2 9 12 14 16 rings
5 3 11 13 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
032F2E1A00000105

>  <PUBCHEM_MMFF94_ENERGY>
13.5084

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412268319980442358
116883 192 18411419466680656149
117890 22 18341615922992980758
12363563 72 18410578387503881895
12506688 2 18341051899382112080
12553582 1 18338813267874820195
13140716 1 18412267198735528337
13583140 156 13541919962115230501
14081887 123 18195791999838289962
1420 336 18263932046398823842
14251705 54 18338801220481102866
14848160 33 18337388361135588615
14866123 147 18052258384820384803
14916288 52 18411423890497256910
15342168 16 9006793011692729063
15352361 1 18410570686685555338
15422964 175 18412536613681519972
15635459 17 18118968233120685315
16752209 62 17972588892926325633
19141452 34 18270120102541128793
19591789 44 17690848856836170393
19930381 70 18410009957610573387
20291156 8 18410014333743612090
20645477 70 17975966885084242919
21452121 199 18336536205332778800
21634736 98 18261122841961828590
2255824 54 17905896133868924941
23184049 29 18410013191546016484
23559900 14 18411125953211795440
23728640 28 17977103453167388891
314173 41 18337118950652946911
33824 294 17907859853014068921
474229 33 18194400220340002328
568465 68 17489295340159484290
58807428 26 17405720176910825161
5902787 121 18408881815571728272
6338986 31 18411136947995062097
7364860 26 18124031501283133353
81228 2 18265906752065439160
8809292 202 18266461997021416206
9709674 26 18127125265247839574

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.18
3.53
0.8
0.48
0.95
-0.01
-5.83
0.03
-0.36
0.14
0.14
-0.26
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
728.928

>  <PUBCHEM_SHAPE_VOLUME>
182.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
