12367
  -OEChem-09042105463D

 30 29  0     1  0  0  0  0  0999 V2000
   -3.4969   -1.3287   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.5073   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.2044    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.3426    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    0.6335   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.3322   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.0794    0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2041   -0.4821    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538    0.7530   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    0.2111   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    0.7192   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    1.4709    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.3994    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.1768   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.5723    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -1.3014   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    1.6014    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.8320   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.2882    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    0.5781   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -0.2815    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -0.6958    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.4488   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    1.7255    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    0.9149   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819    0.2304    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.4147   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.1672    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.4035   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.7687   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12367

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
30 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000304F00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8837

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17822012003683311280
11401426 45 18333730217013735984
14123238 8 11239996754703880368
15242439 84 17917709097665727761
15501527 16 18335985251676877565
17834072 33 18339082691706061428
17834076 25 17312823770713540256
190213 19 17418096520162864752
20279233 1 17060626598549469943
20645477 70 18058733481616246702
20719005 15 18408323285329435120
20767249 13 14979954761568218212
20828058 44 18202282515275898311
22485316 2 18412260623325292114
23402539 116 18334289868495499796
23402655 69 18261107439639451412
366044 4 17821449057924877803
42788 4 18334013887040520744

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.6
0.92
0.66
5.63
0.11
-0.01
-0.41
0.8
-0.59
0.07
-0.02
0.02
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.748

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$