69762113
  -OEChem-04192415023D

 55 58  0     1  0  0  0  0  0999 V2000
    0.8122   -2.4137   -1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.6116   -1.2415 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2017   -1.4438    0.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.5070   -1.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.4904   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    1.7973   -1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    3.0209   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -1.3423   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    3.3550   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -2.0138    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -0.9620   -2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.3868    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.7301    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.9871   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    4.2264    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.7928   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -2.1031    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.7747    2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -1.2699    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    4.5358    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    3.1021    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.5491    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    3.9737    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -0.7125    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -0.9657   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -1.6475   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.0119    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -0.8029   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782    0.1626    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -0.2451   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.2760   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    0.6132   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    1.9902   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    1.6961   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    3.8888   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.8601   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -0.6148   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -2.0487   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -0.5147   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.8643    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -3.2632    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    4.6690    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    2.1139   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -2.1370    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -3.3331    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.1240    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    5.2138    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    2.6644    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -0.4008    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    4.2143    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -2.0909   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    0.3349    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -1.1146   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    0.5965    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4370   -0.1310   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69762113

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.09
11 0.37
12 -0.15
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.12
2 -0.84
20 -0.15
21 -0.15
23 -0.15
24 -0.15
25 0.31
26 0.16
27 -0.15
28 -0.15
29 -0.15
3 -0.55
30 -0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 0.37
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
7 0.14
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 donor
1 4 acceptor
6 22 25 27 28 29 30 rings
6 4 19 22 24 25 26 rings
6 8 10 12 13 17 18 rings
6 9 15 16 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04287C4100000001

> <PUBCHEM_MMFF94_ENERGY>
110.6164

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18340758309231048184
10675989 125 18194977450374575705
11331351 85 18268983198996996510
11456790 92 18041846096063959553
12156800 1 16231063664138093900
12166972 35 17676768673891591486
12539745 222 17832119664788499338
12677640 9 17545019960056486434
12788726 201 18265907864562000562
13009979 54 17972874766281967450
13692114 37 17189814546411260449
14150022 121 18049416199324834394
15297060 5 17055301496243385233
17980427 23 17987216971446950151
18681886 176 18131075973551060598
19026451 147 18408884040096015882
19734167 9 17479451240841827312
21033648 29 16515673468922141623
2132832 1 18116149974549498570
21344244 78 18263067843366165226
21591340 35 18195245739785097120
21792965 20 16302276884922570171
21927370 108 17751627768524423434
22122407 14 18336281050680490929
345986 75 18336264531212636937
376196 1 17623857129400184620
4058900 60 17903646520162412548
4066623 53 18263904606707962221
513532 50 17631739403573751228
5252454 2 17972323077210057173
57124632 79 18046058521628853685
5895379 119 17488486133950889689

> <PUBCHEM_SHAPE_MULTIPOLES>
596.57
11.19
5.51
2.14
16.95
8.07
0.07
-7.05
-0.25
-5.8
-2.36
-1.83
-0.18
-2.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1300.041

> <PUBCHEM_SHAPE_VOLUME>
322.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$