245286
  -OEChem-04242408333D

 28 28  0     0  0  0  0  0  0999 V2000
    1.5406   -0.9107   -1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348    1.2411   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    0.8988   -0.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -2.3920   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.5884    1.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.0833    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.7097   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.4836    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.6735    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.7057   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -1.1456   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.6480    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    0.3263   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    1.5159   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -1.9453    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.5412    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.7409   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -1.2924    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.6397   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    0.1909    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    2.2941   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -2.2680    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   -1.8283    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -2.7327    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -2.5659    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -3.1876   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.0433    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.0981    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
245286

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.57
12 0.57
13 -0.15
14 -0.15
15 0.14
17 0.4
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.37
26 0.37
27 0.37
28 0.37
3 -0.87
4 -0.8
5 -0.8
6 0.49
7 0.1
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 donor
1 6 anion
6 7 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003BE2600000001

> <PUBCHEM_MMFF94_ENERGY>
45.1416

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338513045482153957
107287 299 17988928876918050852
11132069 177 18058723757519611602
12382932 28 18409166627727452609
12500047 106 18043530508325967223
12553582 1 17900283063070084779
12716758 59 18189338961852398873
12932764 1 17489864938400662725
13296908 3 18412551989706624551
14252887 29 18265632024983673099
15219456 202 18341612581508164572
15375358 24 18410004434345161285
16945 1 18269264819490320373
18186145 218 18123187905545570045
18380122 1 18341896328580603595
19049666 15 18197778808543468337
20201158 50 18411980256481694969
20279233 1 18409449168003635031
20361792 2 14779540145770323002
204376 136 17559941285937606616
20510252 161 18338516331754809761
20645476 183 16154007754717157267
20645477 56 18187365381562687085
20645477 70 17917428658097915303
20715346 28 18271813410434754767
20871998 184 18338517555550924335
20871998 22 18263942067121949787
21061003 4 17845659277803767433
21730867 7 18201725050243477964
232386 152 17603583032262290713
23402539 116 18114732854216520651
23557571 272 18409456894607713061
23559900 14 18335701573070233654
2748010 2 18340211799642231375
3248919 1 18409443661655484821
474 4 15481240899185278464
495365 180 17844511224429029793
6049 1 18270978846575409133
633830 44 16128104458899255960
7615 1 16370732542991297519
77492 1 16515688835839924005
81228 2 18187093832249875817
88987 49 17968100776629345989
9709674 26 18410009905980600039

> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
6.42
1.97
1.21
0.23
0.66
-0.03
-0.23
1.32
0.66
-0.17
-0.99
0.2
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.773

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$