132317487
  -OEChem-06192423303D

 30 31  0     1  0  0  0  0  0999 V2000
    0.4455    1.5675    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.7484    0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2864    0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.2741    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.3633   -0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -1.1734   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    0.1654    0.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8879   -0.1647    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.6949   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -0.1719    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    1.9571   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.5698    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.6410    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -0.0338   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    0.0495   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195   -0.8623   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -0.3896   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.2372    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    0.3690    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.2921    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.9772   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -1.1505    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.5938    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    1.4151   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    3.0249   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.5873    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    1.0057   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    0.4339   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.4892   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851   -1.9120   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317487

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.26
11 0.28
12 0.62
13 -0.3
14 -0.14
15 0.08
16 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
30 0.15
4 0.31
5 -0.42
6 -0.23
7 0.28
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
5 4 5 6 13 15 rings
6 1 3 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
07E3012F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.2804

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187364341795005177
12251169 10 12031783673509669585
12596602 18 14477238275630944118
12670546 177 18040155140693553468
13675066 3 11023829478495518512
14178000 29 18272083950535662149
14911166 2 18113330929962782259
14943859 89 11818992985179355993
14993402 34 18334010609838055747
15048467 5 16153701016821880943
15375462 189 14333124131564002278
17834072 8 18335690642953413621
17959699 21 16370722634264524917
187816 3 17676205775551208537
200 152 17918273151510068705
20281475 54 18201158724503966354
20374829 77 18408879637812325651
20645477 56 8358257059694628729
20645477 70 18337386170796745429
20871999 31 18259982643861080725
21637258 2 17275094020685232631
22094290 60 18411141307387114536
22926399 37 16298390153787642709
23402539 116 18260545619309752302
23402655 69 17385718080410391749
23500284 214 8070023380734002885
23557571 272 18340491071459202044
23559900 14 18264205975413764712
2871803 45 18409448064055011422
2916195 48 11674878909542286719
3286 77 17418089923156427968
4047638 21 11674874472624596912
42 15 11815898959258171864
4259306 186 18201717327697419566
465052 167 15697718207011809069
548570 60 11963392950834946030
57096353 35 17821732702171016458
58051976 378 18408323281040060898

> <PUBCHEM_SHAPE_MULTIPOLES>
297.61
10.12
1.6
1.05
0.91
0.46
0.01
-3.81
-3.8
-0.51
-0.25
0
-0.15
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.567

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
