16792802
  -OEChem-05102420573D

 33 34  0     0  0  0  0  0  0999 V2000
    0.1610   -1.8379    1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -1.8561   -0.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.2661    1.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743    2.3265    0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -2.0079   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.8721   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -1.7455   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.8933    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -0.9381    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    0.2563   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.3047   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.2525    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    0.1241    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    1.3186   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    0.3552   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    1.6865   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.5613    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    2.3085    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -2.9540   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -2.1162   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -2.2629   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.2604    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -1.8840   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -1.8108    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    0.3204   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    0.0609    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    2.1927   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -0.1381   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    2.2385   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    2.0000    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    3.3454    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    2.2790    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    3.1447   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16792802

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 0.17
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.73
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.9
5 0.2
6 -0.14
7 0.44
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 3 11 15 16 17 18 rings
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
01003CE200000002

> <PUBCHEM_MMFF94_ENERGY>
49.5666

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341609356035535853
10968037 57 10953725678150364433
11137873 295 10087640420749104447
11615756 256 18410013238542782396
11715629 250 18341326803201343054
12173636 292 18271518792885005671
122479 349 18335986440665134002
12363563 72 9151180869518584676
12596602 18 15430330181803070804
12824470 246 11098148725503347055
1420 369 8214140763649248005
14251764 30 15069726497964215202
14341114 328 16733272347217496284
14848178 96 18411134693427862813
15295992 7 18114469972090308194
15342168 16 18411702054628851157
15422964 175 11242787328443164122
17834072 14 8358261423544905739
17868525 174 17900533476373377130
1798214 55 18412543236478989692
18186145 218 17846501460671078746
21475661 188 18190457152203709885
21503847 285 18336550400125533550
21864079 5 18412821412762418516
22182937 141 18339366378200480939
22646028 28 8935006966355039604
22749437 52 18411128151997323276
23403322 49 9655578500345825589
23503958 25 18338243781070773904
26353 1 14189578567467630666
2637199 183 18335430062449116198
27216 239 18335140933898875403
3009799 131 18059306396689762726
38570 142 16517398680365735692
474 4 18335699425285781759
49207404 50 18114473317832576915
5048184 11 18411699919434291804
633830 44 18409445869078693246
7808743 9 18119254110792354228
8988823 20 14057291955906647543
960060 61 11887949969011060625

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
9.41
2.69
1.23
1.56
0.08
-0.08
6.95
-0.28
-0.24
-0.09
-0.32
0.12
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.269

> <PUBCHEM_SHAPE_VOLUME>
194.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$