80606
  -OEChem-09042104203D

 24 23  0     0  0  0  0  0  0999 V2000
   -1.2479    0.2893    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.6302   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.1882   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.7955    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    0.5358    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    0.0824   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.4201    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -0.4825    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.4357    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    0.5823   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.9169    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -0.7577   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3445    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.5339   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.2617   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.0642    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -0.6432    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -0.4486   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    0.8044   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -1.0216   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -1.2088    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    1.0121    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    1.2656   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.0296   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  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
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80606

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.3
2 -0.57
22 0.15
23 0.15
24 0.15
5 0.06
7 0.66
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00013ADE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.5622

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17748545939608525049
11401426 45 18202279212651704520
114248 4 15339115753724585640
14123238 8 9439402428213311440
14252887 29 11386361509173829184
14325111 11 18411702105598713811
17834076 25 16370444449179943392
18342897 14 16226047794822917204
187816 3 17346601880447204626
20645477 70 18272091530958202694
20719005 15 18412826897414478568
20828058 44 13623535666341266545
21119208 17 16486972899199870573
21293036 1 17846779611211084033
23402539 116 18060413616681580332
23402655 69 18200868475383979501
265663 24 17275384296102426932
366044 4 18412544323068876754
42788 4 18259985981082214108
449060 50 14706928449527609066
81539 233 18260829263361576558

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
9.65
1.01
0.65
1.16
0.26
0.01
-2.55
1.03
-0.04
0.03
-0.18
-0.03
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.112

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$