5352463
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.4896   -0.5009    0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.5375   -0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.8376   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.2546   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -0.7172    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    1.2127    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.0539    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.0737    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -0.4121   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.3492   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.3967    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.3391   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.8981   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.3559   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816   -0.8180    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.2130    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    1.6315    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    1.7939   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    1.3531    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.4411   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.4713    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    1.1225    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    0.0448   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -1.4406   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    0.6299    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   -0.9360   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -0.8692    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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>
5352463

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
16 0.15
2 -0.57
20 0.15
3 0.14
5 -0.29
7 -0.29
8 0.42
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 6 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>
0051AC0F0000001E

>  <PUBCHEM_MMFF94_ENERGY>
3.2579

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411138034817083730
11287383 113 18335422412795980979
114248 4 18335138708683777239
12119455 92 12468631746770092227
124424 183 11891334244352931214
12932764 1 17560501933361211043
14123238 8 18409167727059712575
14897335 6 16153425043207809138
15242433 33 17275106132556271935
17834072 33 17275099578768285965
17834076 25 17989489632106299530
19107657 47 12251901503317650407
20279233 1 18260556623475167002
20281475 54 16917345918066062951
20606313 2 18410855499495465684
20645464 45 8574430958858560073
20645477 70 18270967843413204502
20724930 37 14417847047118019690
20871999 31 18261659464103693215
21293036 1 18272932726077695714
22169311 14 8358250445502904726
22485316 2 17346877845060158175
23402539 116 17967526891731575279
23402655 69 18411978027209208117
23557571 272 18342183228201625940
265663 24 13118280390980316769
53428517 58 18410856585683899950

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.61
1.09
0.86
0.15
0.28
0.05
-0.04
-1.01
0.46
-0.12
-0.16
-0.02
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.825

>  <PUBCHEM_SHAPE_VOLUME>
136.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
