5365027
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.5690   -0.4547    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.0660   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -0.9128    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8993   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.0802    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.0025   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    0.8847   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.8488   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.7974    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.1154   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.5826   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.5843    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.5764    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.5595   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.5695    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -1.5314   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.7544    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.4802    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.6665   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -0.6245   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    0.3709   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252    1.3441    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.6985   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    1.5940    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    1.4902    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    0.3916   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.0584   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -1.0199    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365027

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.42
24 0.15
25 0.15
28 0.4
6 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DD2300000052

>  <PUBCHEM_MMFF94_ENERGY>
3.6135

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10665232540178308094
11401426 45 14779543495976630671
12815109 37 11097854103742337220
12932764 1 16629945651913417414
13549 16 9511463316338135571
170605 34 18202281373247276758
177051 138 14634863112006511984
17834072 14 14706927354073598094
17834072 8 10447936065591524056
18186145 218 14692561100906696474
18342897 14 17346599668597141097
20201158 50 13045944573023923144
20211469 26 15213016029426028836
20528008 55 17095524010935684480
20645477 56 16056585591431015938
20653085 51 14620499168915006158
20671657 53 13479137877859614583
20742870 56 9439402428413719542
20767249 13 13479131306780983000
20828058 21 18060700585068980164
21119208 17 10303813185318866154
21501925 9 15285359518194143374
22485316 2 16443059491339201147
23402539 116 14562522986509351711
449060 50 18408885152871970190
581208 293 15936411113577289882
58999712 48 11384120738846319688
9882013 296 18334575741560919306

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.95
1.02
0.96
0.03
0.01
-0.03
1.18
2.38
0.22
-0.04
-0.02
-0.06
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.661

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
