169132
  -OEChem-04192402243D

 34 34  0     1  0  0  0  0  0999 V2000
    4.5593    1.8823    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    1.0759   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.0450   -0.8589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    0.3115    0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    0.3454    0.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5834   -1.9287   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -1.1578   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    1.0593   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.1035   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.3363   -0.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0412    0.9887   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.5564    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -2.3208    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -3.2476   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    1.4612   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.6964   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.2241   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -1.6954    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    2.0899   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.1474   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.0838   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -1.5981   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.3241    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.8929   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    2.0634   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.5941    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.0910    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    0.3640    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -2.9977    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.4670    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.8407    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -3.8710   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -3.0566   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -3.8312   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 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 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169132

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
207
158
172
127
92
55
135
244
143
109
222
87
19
26
171
191
259
221
208
250
224
15
166
190
223
265
89
266
182
226
163
273
142
49
270
38
225
253
228
85
136
230
211
209
193
138
21
84
206
194
242
198
173
75
146
169
27
104
122
238
67
212
183
213
151
263
139
204
239
233
189
165
96
126
7
157
116
237
235
93
179
192
164
69
130
18
199
16
78
245
196
98
5
60
262
6
95
76
205
20
79
12
131
219
258
132
125
246
268
113
51
220
232
23
100
227
117
186
218
170
58
174
247
231
243
115
70
57
149
176
134
184
77
195
187
162
61
59
65
216
210
257
106
234
254
35
154
40
83
188
160
133
185
252
141
33
159
50
148
64
150
37
236
52
215
201
103
10
255
180
74
36
91
177
161
140
217
168
120
101
41
121
32
54
63
264
71
56
88
271
178
47
240
25
1
43
90
128
102
4
94
24
108
152
48
260
72
200
175
272
248
99
53
66
267
167
256
123
22
86
45
202
44
269
29
31
80
145
34
62
147
39
124
97
112
68
144
129
13
82
197
137
251
14
156
181
114
249
111
81
9
46
17
119
2
110
30
42
203
261
107
241
153
105
11
118
229
28
8
214
73
155

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.49
10 0.25
11 0.25
15 0.79
16 0.79
2 -0.49
3 -0.55
4 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 6 13 14 hydrophobe
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000294AC00000003

> <PUBCHEM_MMFF94_ENERGY>
43.1051

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 18186795906957603756
12532896 13 18337392755103189454
12592029 89 18187642479650653674
13083527 12 18044638815920418243
13380535 76 18335707160400620946
14817 1 15184104547426054938
15061688 2 18409167748666541288
15775835 57 18409166645007587304
15852999 172 18187098255469884010
15906896 17 17973168614758848882
16945 1 18053123747373621798
17539 30 17696747040707737830
187816 3 17846503663852417944
19765921 60 18413385453568948402
19784866 34 18343585144387363769
204376 136 18410298055125498588
20645476 183 17387716009387345390
20645477 70 18337671889575730111
20820808 20 18413670192841999899
21054139 6 18269260426430055583
212916 134 18269538576891218824
21452121 103 17969212352962953717
21499 59 18411699902465075037
21524375 3 18408605881176630404
22182313 1 18195273163103978086
228727 97 17489315148290346705
23402539 116 18342450499837585276
23419403 2 17616870596072652498
23557571 272 16226611750310155269
23559900 14 16806181951140128938
2748010 2 18194149445256637230
298252 57 18335984263227153768
3060560 45 18410577275180991348
3071541 37 18335146349456957878
33824 294 18335703810732240599
366044 4 18410292548993125884
394222 165 18335698317136857754
4072396 5 18187069642403299096
42630746 31 18411135801507819551
4340502 62 18409452492482440987
474229 33 18265899232005107947
5104073 3 18116439146603989441
53917941 68 18198605821407059828
58051976 378 18411982468527262549
5845 1 7869165670503929542
7364860 26 18267867181471960358
81228 2 17543619185703800986
81539 233 18260267430109669199
84936 182 18129665188405354584

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
6.88
2.71
1.1
5.23
2.44
0.45
-6.28
-0.84
-2.04
-0.18
-0.11
0.26
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.394

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$