5352438
  -OEChem-09042105223D

 30 29  0     0  0  0  0  0  0999 V2000
    0.3502   -1.3056   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.8758    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.0791   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.7601    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -1.2487    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.1114    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.7408    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -0.6242   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.5548   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.7233   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.6995   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    2.0897    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.5898   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    0.8363   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    1.4291    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    0.0095    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -1.8871    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -0.5185    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -2.6388    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -2.8832   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.2932   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    2.0348    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    0.9047   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    2.3368   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    1.4130    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.6220   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.0628   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    2.8747    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.2281    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    2.4645    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 11  2  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352438

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
2 -0.57
21 0.15
27 0.15
3 0.06
5 0.14
6 0.28
7 0.66
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0051ABF600000002

> <PUBCHEM_MMFF94_ENERGY>
3.243

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18339359673761877901
10681291 71 18269008521717887657
11769659 78 10159701291820542822
12491281 212 18408045125956759232
13618510 140 18340204064395847869
13764800 53 18409174307255513451
13839132 238 18341334413645963079
14123255 52 18267027158936443945
14123260 362 18042133196920352540
14251764 38 18057031635517761456
15775835 57 18260263027615469725
1741750 31 18411980269361348186
18342897 96 18201998794405747397
19107657 9 18341049622954609992
20112054 60 18339642355698186908
20300324 65 18200589318929765196
20304884 271 18343019943754976265
20653085 51 18128824049262152255
20671657 1 18051418370473921751
20671657 53 13901901177023911554
20711983 171 18272369763297368988
20828058 19 8357959049399744529
21524375 3 18339070510656680831
21713013 43 14907600342557105941
22802520 49 18058187041189719190
22959321 54 18409161100194193845
23402539 116 18268421524327004951
23557571 272 18197224864988962294
305870 269 18040426694675994970
4175511 71 17468184557744943258
568465 68 14345794946200955420
9882013 296 12468941830602939838

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.57
2.31
1.07
5.28
0.23
0.13
4.78
-0.53
-1.27
0.34
-0.27
0.07
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.903

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$