31353
  -OEChem-10271506173D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.4783   -0.3153    0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.0964   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -1.1954    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8731   -0.3167    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    0.7885   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -2.1723    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -1.8353   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    1.5365    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    1.2520   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.9090    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -3.0697   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.1021   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    2.0417    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    0.0758   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.2840    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    1.3979   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422    0.6671    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    2.3490   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.9836   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.1609    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.9646    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.5061   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    0.3973   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -1.6487    2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -2.9765    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.6699    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -1.2060   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.3934    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -3.4044   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -3.7623   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    2.4291   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    1.4121    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    2.8949    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.5340   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.5961   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    0.4263   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -1.3050    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    1.7061   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672    0.3828    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    3.3735   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    2.7240   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31353

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.63
11 -0.3
12 0.09
13 0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 0.42
30 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
5 0.14
7 -0.29
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
3 9 13 14 hydrophobe
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00007A7900000001

> <PUBCHEM_MMFF94_ENERGY>
49.8969

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17544195338524899195
11796584 16 11455889126866431021
12390115 104 18341061722494869393
12403259 415 17987799756107652344
12516196 113 7925912573793983132
12596602 18 16009033938001665984
12730499 353 18341905064744862075
12788726 201 17101458255822654450
12916748 109 18334298707897105392
13464514 151 18338522936934047106
13544653 18 8862946095531345436
13740256 8 9295287248669465296
14123255 52 18411134740382034397
14251751 93 18340482365333302036
14713325 29 18267305519824501242
15163728 17 18337692865921755916
167882 2 18343025463400284342
17834072 32 18409729573317646392
20374829 77 11095884852236022229
20645477 56 18128538356912205376
20645477 70 17489321780505562684
21250096 35 9007062361406979524
21524375 3 18336547208943623290
21756936 100 18189046654999842674
23114952 82 18056482755375196927
23227448 37 18339360867894629365
23557571 272 18188506764684044579
23559900 14 18052816945027767583
2838139 119 18410847755231548900
2916195 48 18340763853527756664
314194 84 8358250445498097696
38570 142 16299820683752766140
474 4 17822296785837697861
5104073 3 18042692702594878441
56616090 163 18412833464393366863
59682541 35 18188782755483235121
59755656 215 18339930316333899876
6138700 20 18266746788541632726
6327066 14 18409160030405082653
633830 44 18333724711346145642
7364860 26 18269273460985917831
77188 2 17397534312942467546
7808743 9 18409162238139195681
9981440 41 18260830418660125275

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
11.48
2.98
1.01
5.12
1.09
-0.1
-10.57
0.62
0.48
0.4
0.47
0.56
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.056

> <PUBCHEM_SHAPE_VOLUME>
220

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
