71235358
  -OEChem-04242422253D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.8976   -0.3671   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    2.2940    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -1.2982    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    0.7800   -2.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -1.4407   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    1.5012    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.0983   -0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.0796   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7360    1.0838    1.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6710   -0.1149    1.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6301   -0.2970    0.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1796    0.8364   -1.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4581   -1.5726    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    0.4034   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -0.8001   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -0.4884    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -1.6976   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    2.0611   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    1.0916    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    0.0230    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    0.5640    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    1.6765   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.8556   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -1.7267    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -2.4512   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    2.3016    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -1.1619    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    1.0339   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.1349   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -1.6080    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -2.2613   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -0.1619    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    0.3420   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.0242   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   -1.4519    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -2.5355    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71235358

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
26 0.4
27 0.4
28 0.4
3 -0.68
31 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043EF71E00000001

> <PUBCHEM_MMFF94_ENERGY>
27.753

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.024

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18337669836280558765
11127187 94 15719401658569496299
11132069 177 13758080718320435713
11315181 36 18410012092735943834
122479 349 10879993570873962682
12251169 10 15697999656334727634
12403814 3 16917343740564993257
12916754 54 18334295345217157596
13024252 1 13118292459801702985
16945 1 17749391524522711993
187816 3 15574429925318779679
19862831 5 14129063616928681890
200 152 18413385445132046426
20374829 77 17822003233265498114
20871999 31 16515398547595649278
21637258 2 18130212848491525167
22620623 9 17749649853920782071
22713019 99 17676201416228306131
23402539 116 18343581824314138955
23557571 272 17458895046311477596
23559900 14 18336823190747177600
27216 239 10951750994106025382
2748010 2 15432021325539854613
3286 77 18412546530934962648
4072396 5 16630255779086516575
45790113 50 18272373104834919588
76465 3 18131064995756803511

> <PUBCHEM_SHAPE_MULTIPOLES>
309.66
8.32
1.78
1.51
10.04
0.09
-0.51
-6.1
-0.33
-0.47
0.33
-1.03
0.48
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.275

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$