5352774
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.6399   -0.5501   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.9828    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    0.4127    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -0.7618    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -0.0067   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -1.1723   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.9873   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.4647   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -0.6068    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.1003    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.3505    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    1.1832    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -0.4404    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.5679    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.6015   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    0.8606   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.7425   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -2.0726    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.3982   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.8772   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.9557   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -0.8871   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    0.1120    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.5036    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.5541    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -0.1261   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    1.2794   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352774

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.28
2 -0.57
20 0.15
21 0.15
3 0.14
4 0.14
6 0.06
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0051AD460000001D

>  <PUBCHEM_MMFF94_ENERGY>
8.0541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13326858833269484118
11401426 45 17917990577232746261
124424 183 17989208161545778144
12932764 1 15430583086815324118
13690532 89 18334294270989945742
14123238 8 10303812085743954249
17834072 33 18337955713793978676
17834076 25 18113617876807007717
18511873 20 18335702775460421436
190213 19 17240204352520580700
20279233 1 16630535054491306750
20645477 70 12396563114940916720
20724930 37 16200150993570164300
20767249 213 13542455489245798626
21119208 17 18409448098324728217
22485316 2 18187643635345086834
23402539 116 17775559841065764365
265663 24 17704069607480024158
351380 180 17418371393891042184
366044 4 18341895199215623599
42 15 18411419514220572002
42788 4 18410855464428410348
522135 26 17530964692132463532
57812782 119 17489873747462800940

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.85
1.05
0.74
2.22
0.05
0
0.61
-0.86
-0.03
0.02
0.16
-0.04
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.807

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
