160355
  -OEChem-09052306113D

 52 54  0     1  0  0  0  0  0999 V2000
    5.4705   -1.8798    1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    2.6930   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.0430    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.2939   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    2.7410   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.9228    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    0.1841    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    3.1743   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -2.1325    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3426    1.3902   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    1.4417   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -3.5383   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.2262    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.8468    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.4661   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    2.8163    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.7060   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -1.8133    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -3.9101   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.0384    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.7586    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155   -0.5606    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.7019   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861   -0.3015    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.4427   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700   -0.2425    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    4.2697   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.4264   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -4.2858    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -3.6072   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.8867    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    4.5460   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    1.7385    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    3.3057    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    3.1440    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    2.9601   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    3.1880   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.6233   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -0.8145    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -2.5324    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    1.0733    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -4.8886   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.9718   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -3.1781   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.6948   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.5919    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.2152    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.6024    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.8544   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -0.1451    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -0.3963   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1370   -0.0404    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 47  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160355

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 0.11
11 0.23
13 0.41
14 0.72
15 0.04
18 0.28
2 0.05
20 0.51
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.87
31 0.4
32 0.15
4 -0.57
41 0.4
47 0.4
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
6 -0.62
7 -0.87
8 0.26
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 3 donor
1 7 cation
1 7 donor
3 2 5 15 cation
3 8 16 17 hydrophobe
4 3 4 6 14 cation
5 2 5 10 11 15 rings
6 21 22 23 24 25 26 rings
6 4 6 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0002726300000001

> <PUBCHEM_MMFF94_ENERGY>
57.0875

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.026

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266179422813204734
10693767 8 18202292419934805006
11135926 11 18338233894019401821
11265709 11 18337670815142848507
12107183 9 18127141767045116513
12236239 1 17775010145798201685
12730499 353 18190469440083797657
13073987 5 18340494460931723099
13140716 1 18266456516585923456
13533116 47 18413110580732236931
13782708 43 17676493869732659467
13785724 45 18127424353643188863
13955234 65 18411701023293225458
14739800 52 17346030186135905689
14790565 3 17614851037862189356
15042514 8 17689720757700181434
15081414 286 18187930625049834621
15250474 111 17987224703153390191
15420108 30 17983844855874788834
15475509 84 17988085482912719177
1577012 14 18059581317646651433
15927050 60 17979074113813717526
17980427 26 17556555953575559261
1813 80 18271251499610659959
18222031 100 18341896238407961063
1979834 28 18271795831529426970
20645477 70 18335134323970593391
21033648 29 17385997387388707631
2132832 1 18272374135774907297
21478907 32 18122344575547229251
22182313 1 17895737565798936637
23559900 14 18410571816483559131
24771293 8 18272640256259215730
25147074 1 18342189833998717641
314173 85 18339080376523873827
3411729 13 18188489202414870328
3421961 26 18410576179953638075
394071 54 18412825785113375802
4394409 98 14377075626599555407
5104073 3 18337117864812484723
5385378 56 18339367473348914033
59755656 215 18335986462261465484
70251023 43 18264777570872297282
8863177 126 17822869679363661923
9841814 1 18260261919767290778

> <PUBCHEM_SHAPE_MULTIPOLES>
499.31
14.7
4.64
1.25
26.95
0.36
0.04
-6.5
-1.42
-10.72
1.26
-0.32
-0.51
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.684

> <PUBCHEM_SHAPE_VOLUME>
278.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
