82397
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4909    1.3130    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -2.3828   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    0.4874   -1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    2.2315    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.8883    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    2.3444    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.1460    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.7131   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.5907    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    0.4524   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.3872    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -0.5281   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.8170    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -1.5783   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.0351    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    2.3812    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    2.3365   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    3.3039    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -0.0060    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    1.5244   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -0.1584    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -0.8495   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.2047    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.6772   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.5710    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -2.5713    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -2.5449   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -2.6256   -1.0809 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 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82397

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 0.28
14 -0.15
19 0.15
2 -0.68
20 0.15
23 0.15
24 0.15
27 0.15
28 0.4
3 -0.57
4 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
6 5 7 8 11 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000141DD0000000E

>  <PUBCHEM_MMFF94_ENERGY>
24.5522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17754455982016541539
12400797 292 18188510050223048580
13299463 15 17822014236987352781
14251711 518 18338510966628435323
15001771 113 18337677412334096808
15775835 57 17676777456867349903
16945 1 18335705971116757592
17990270 104 18196650915724087099
19766037 51 18340219556189533663
20201158 50 18265043811736911899
20645476 183 17756725043282982916
20645477 70 17618215548460727191
21634736 98 18263098690195408878
22713034 7 17770484636914673319
22721475 48 18411706499418829363
22802520 49 18128828460098593702
232386 152 18261375729435919762
23419403 2 13215007448343645793
23559900 14 17839735964574865090
2748010 2 18338509875722007833
2897 32 17114099963260046314
549884 4 18261111889230864355
576247 118 17916328098297632628
66348 1 18411416193984076939
81228 2 17841424835044841528
90525 40 17686630034635332104

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.23
2.56
1.18
0.5
0.23
0.14
-1.74
0.72
0.5
-0.28
-0.21
-0.05
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.066

>  <PUBCHEM_SHAPE_VOLUME>
157.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
