118928
  -OEChem-09042105313D

 32 31  0     0  0  0  0  0  0999 V2000
   -4.6575    1.4041   -0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    0.2298   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.6094   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -0.6044   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.2240   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    0.2798   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -0.6260    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.5564   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    0.1785    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    0.3124   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -0.6092    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    0.3767    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.9731    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    0.7879   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.3638   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.1536    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.1557    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -1.3468   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.7365   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    1.0081    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.8495   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.0100    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -1.1589    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.3668   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -1.2559   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -1.1614    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.9138   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680    0.0636    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894   -1.3492   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -1.1045    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3034    1.0218    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.2063    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118928

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.06
12 -0.3
27 0.15
31 0.15
32 0.15
7 0.06
8 0.14
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001D09000000001

> <PUBCHEM_MMFF94_ENERGY>
2.5034

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18342738520191097174
117890 112 18343021069168244072
12091667 2 18342738524802601551
12714333 28 16773797004733378098
12815109 37 18131351912493670144
13533116 47 18338513041999713306
14123238 8 18408604759826188886
1420 363 18410580590843054251
14251718 22 18131069341983898275
14251764 46 18113616798126761651
15242439 84 10015862085310572182
15501527 16 18201719565375198527
17834072 33 18272088331032882932
17834076 25 18260829306337123050
187816 3 14764630815231875799
20281389 69 18334292067782895428
20645477 70 16845022199981972142
20767249 13 15574714702988190846
20767249 213 17917992797931265888
21130983 4 17846781836531768232
220451 1 13183024011989785629
23035841 295 9943808885003166973
23402539 116 18410851079266905422
23521765 1 18341895198951535158
300161 21 17774996891217870566
366044 4 18408886243409152075
42788 4 18410293609976492662
59345606 91 18202001019130169840
8209 1 18410011044304968159

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
16.85
0.92
0.67
4.79
0.11
0.03
1.61
2.06
-0.61
0
0.31
0
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.32

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$