16291223
  -OEChem-04162419223D

 63 65  0     0  0  0  0  0  0999 V2000
    4.2181    1.1795    0.8556 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -2.8696   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.4846    2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    2.9854    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -4.3039    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.6704   -2.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -2.7449   -1.4263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.0139   -0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -2.3270    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1403    1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -1.3718   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -0.2124   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -2.1597   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -3.0170    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -0.0562    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.3956    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    1.0426   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.6761    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    1.9310    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.8962   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    1.1287   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    2.1143   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -3.4994    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -2.4468   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -3.2031   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    3.0543   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    1.5368   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    3.4360   -2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    2.6886   -2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.4762    2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    3.6016    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -0.0583    4.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    4.1830    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -3.0503    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -2.0038    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.7429    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -1.4595    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -1.0024   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -2.0378   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.5216   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -2.9880   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -3.8964   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -2.3604   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -1.3718    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    1.1973   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -3.4312   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    3.0877   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -2.9339    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -4.2775   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    3.6428   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    0.9620   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    4.3295   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0014   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.5508    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -1.4547    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    4.3983    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    2.8735    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -0.7817    4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.0274    4.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.9254    3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    4.6738    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    3.3975    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    4.9122    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 46  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16291223

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.18
11 0.14
12 -0.14
13 0.3
14 0.06
15 0.2
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.43
20 0.04
21 0.23
22 -0.15
23 0.66
24 0.57
25 0.34
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.28
31 0.28
4 -0.36
44 0.15
45 0.15
46 0.37
47 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.57
7 -0.73
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
5 1 8 15 20 21 rings
6 12 16 17 18 19 22 rings
6 20 21 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00F8959700000001

> <PUBCHEM_MMFF94_ENERGY>
65.5839

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18197767817464006878
11513181 2 17056381212082317751
12107698 1 18117568318943134281
12788726 201 18053103105591726447
150020 26 16184713557890064825
20739085 24 18188193335419690022
21860390 5 17968380031334869818
25265897 201 15475350450260278245
3493558 16 18197200456884757383
35225 105 17202747255099567148
463206 1 18341039796554759627
469060 322 17831034772548448219

> <PUBCHEM_SHAPE_MULTIPOLES>
643.67
8.42
5.77
3.27
0.52
0.85
1.55
-1.14
-2.06
-3.22
-0.35
0.95
-0.92
-4.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.467

> <PUBCHEM_SHAPE_VOLUME>
369.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$