24723
  -OEChem-04252407323D

 33 32  0     0  0  0  0  0  0999 V2000
   -0.1451   -0.8677    0.7571 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    0.1317   -0.5318 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.5250   -0.3955 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -0.9467    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.0673   -0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -1.2757   -1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.2682   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.4648    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -0.7490   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    1.9441    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -0.2917    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -1.2135    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    3.3563   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9030    0.1028   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -0.8176   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    0.7908   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    0.0916    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -1.5261    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -1.3239   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.3101   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    1.8967    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    1.6460    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -1.3694    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    0.2305    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -1.0795    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -0.6539    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -2.2706    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    4.0615    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    3.4203   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    3.6603   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    1.1814   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897   -0.4206   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7137   -0.1584    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24723

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
244
189
129
8
256
132
43
59
85
306
273
109
188
124
245
153
295
212
36
15
218
7
200
73
280
54
138
14
186
310
166
275
86
115
126
128
271
17
279
254
98
21
83
56
48
57
117
6
229
286
289
32
242
49
3
301
236
145
41
67
22
288
230
277
106
317
95
52
77
282
51
2
116
174
71
318
184
29
16
135
159
55
165
23
260
90
222
61
72
140
131
147
155
25
316
113
144
276
39
240
107
149
296
202
46
146
231
130
232
70
99
164
307
185
31
223
252
150
11
151
177
250
92
76
198
40
84
274
37
283
111
190
127
35
143
291
9
81
79
209
139
118
42
270
27
26
278
215
24
181
148
199
87
65
264
168
191
110
315
308
157
211
28
69
281
33
197
300
210
122
152
125
163
105
311
220
133
287
4
102
80
30
243
262
103
170
214
64
261
34
74
259
100
267
248
196
294
173
50
141
93
53
179
235
312
213
82
192
265
45
88
121
97
297
158
10
58
13
266
193
205
309
75
175
195
12
134
142
5
221
313
156
268
304
172
169
314
96
290
246
112
187
176
104
303
91
161
293
19
225
60
255
20
233
18
182
68
272
162
120
78
180
241
302
136
284
119
305
226
201
94
269
38
219
228
89
62
263
101
234
251
63
114
66
238
257
160
137
285
194
171
44
208
249
253
298
108
216
123
167
47
299
247
154
227
183
237
258
204
217
224
207
178
239
206
292
203

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.48
10 0.28
11 0.23
2 -0.46
3 1.49
4 -0.55
5 -0.55
6 -0.7
7 0.23
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 6 acceptor
4 2 7 8 11 hydrophobe

> <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>
0000609300000001

> <PUBCHEM_MMFF94_ENERGY>
5.4368

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18334852806450248823
11405975 8 18337112366869236475
12616971 3 18201717384322901861
12815109 37 15697995224171461163
13911882 115 10879706645705358909
14115302 16 17275385438542901439
14170010 4 18411415141954745768
14251718 22 12463566279943175283
17802600 8 18334575720397540101
17834072 33 18201438130050212759
17834076 25 15769771343048127011
18006028 8 18335417925304463802
19433438 28 17967250902055699509
20645477 70 18342745143315471839
212847 35 18186806889209792869
21315763 129 18410573977479700229
23402539 116 18343292657156730183
23557571 272 16056607512617054009
23559900 14 17385729127456725723
3286 77 18260830392853176877
7495541 125 18260272974986398739

> <PUBCHEM_SHAPE_MULTIPOLES>
282.05
13.41
2.17
1.01
19.77
2.89
0.2
-2.7
-1.91
-3.52
-0.1
-0.32
-0.28
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.623

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$