8164
  -OEChem-04252405253D

 32 31  0     0  0  0  0  0  0999 V2000
   -3.2872    0.5204   -0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -1.2765   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    0.4021    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.4414    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.4328    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.3949    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    0.4582    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.4951   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.3634    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.3308   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -0.0728   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907    0.9755   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    1.0196    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.0925   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -1.1023    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.0895   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -1.1106    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.0559   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    1.0101    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    1.0807   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.1274   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.1117    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.1658    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.1245   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.9992   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.9973    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    0.9509    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    0.9880   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -0.3251   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    1.5908   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    1.5921    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    0.4919   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  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
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 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
 11 12  1  0  0  0  0
 12 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>
8164

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00001FE400000001

> <PUBCHEM_MMFF94_ENERGY>
1.2497

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18342176695840789354
12091667 2 18114183038399535201
12815109 37 18411138030627553004
13533116 47 17023173896008940344
14123238 8 17458061564762225806
1420 363 17703795829443410334
14251718 22 18408886248025417986
17834072 33 18411701027899454748
17834076 25 16805324392109932112
187816 3 15913329095897896666
20621476 8 18335140834666254173
20645477 70 18129947763521498910
20767249 213 14923948959775895934
220451 1 17603866693477822298
23402539 116 18410289216256610613
23521765 1 18341894090834070560
366044 4 18334013900031307714
42788 4 18410855464428416832
4463277 17 18410573989863513612
57483677 66 18412260627757682326
8209 1 18412262835344102468

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
16.68
0.92
0.6
6.62
0.06
0
-1.18
0.58
-0.71
0
0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.209

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$