74885
  -OEChem-10101915303D

 32 31  0     0  0  0  0  0  0999 V2000
   -6.3783   -2.2668   -0.4507 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.5767   -0.8418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -1.6420    0.5792 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.8224   -1.7457 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.7053   -1.8776 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -0.9915    1.7885 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.6933    1.7508 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    1.7888   -1.4418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.9970    0.3504 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.8358   -0.2912 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.4205    1.4430 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    1.5940    0.8621 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.0658    1.5436 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.2164   -1.6668 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.2567   -0.8994 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -1.2924   -0.8561 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -0.4087    1.1282 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -1.9182    0.4553 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -0.7942   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    0.1012   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -0.0846    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    1.0827   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.8250    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.5329    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.2367   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -0.4354   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.8539    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -0.9351    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.0623   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -1.3033   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.4552    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   -0.0890    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74885

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 0.68
2 -0.34
20 0.68
21 0.68
22 0.68
23 0.68
24 0.68
25 0.68
27 1.02
28 0.19
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0001248500000001

> <PUBCHEM_MMFF94_ENERGY>
24.5585

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530970176257126691
10863032 1 17895210933983240704
11132069 177 16298393499525098120
11578080 2 15480685705447577298
12011746 2 17312821593555602227
12592029 89 16988854873113598847
12633257 1 16343424024717616191
13140716 1 14691990523233905747
13224815 77 17967249797468272213
13581323 91 18412542089785810868
13583140 156 18270945874217141693
13675066 3 16845571980795328473
14787075 74 18335425724474352337
15142383 8 15195301806756241555
15183329 4 16153973717798026127
15209289 33 18409731737875506243
15375358 24 9007055768621409761
16752209 62 16732973220246777053
16945 1 17967806188959387121
17349148 13 17458627826431032879
18186145 218 17775558732943096220
18222031 100 17968090967261586791
18785283 64 16772943873667199969
200 152 17168142338934905567
20028762 73 17988079010719023607
21267235 1 18272096001797371118
21304253 335 10375866389895501851
23402539 116 18334012752931732461
23559900 14 17386012818140708273
2871803 45 17748821943155538403
296302 2 15574711404986083493
3286 77 18411698789847141969
439807 62 17973724977356733155
465052 167 18130511941640147455
5104073 3 17917709067585353955
5283173 99 13912864425161826623
7495541 125 18272932747388891571

> <PUBCHEM_SHAPE_MULTIPOLES>
464.51
10.22
1.93
1.49
9.76
0
0.05
-5.88
-0.03
0.82
0.07
-0.29
0.12
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.462

> <PUBCHEM_SHAPE_VOLUME>
265.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$