1808117
  -OEChem-05201305233D

 30 30  0     0  0  0  0  0  0999 V2000
    3.7887    0.1352   -0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    1.9408   -0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -0.4794    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -2.1520   -0.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -2.7298    0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.0055    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.8104   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    1.3311    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -0.3082   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.8330    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    1.0135    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    0.2059    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.2421    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.9761   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    0.7535   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866    0.1410   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -1.6137    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.9938    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -1.4839    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.9359   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    2.8604    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.4041   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    1.2549   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -2.7256   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.5216   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    1.4239   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.7701    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    0.7536   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -0.3285    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -0.6688   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1808117

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.15
11 -0.15
12 -0.05
13 0.08
14 0.28
15 0.71
17 0.49
18 0.15
19 0.4
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
3 -0.6
4 -0.9
5 -0.56
6 0.1
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001B96F500000001

> <PUBCHEM_MMFF94_ENERGY>
53.2097

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341894129990514543
12107183 9 17690843354571146929
12236239 1 18409729564732687740
13631057 29 18269834379942307291
13760787 19 18342173358466856807
15442244 35 18122624959643944745
15669948 3 18131342025753534431
17834072 33 18341611495161221430
200 152 18343580759199179209
20279233 1 15791735183113587139
20645477 56 18413671292902533089
20645477 70 18341613651024151999
21054139 6 18339071700389320662
21267235 1 18339650031063220607
21709351 56 18336260227776829996
23402539 116 18341891917971178100
23402655 69 18411418392917596725
23557571 272 17775010080645932401
23558518 356 17609781156103583394
23559900 14 18202274831606000752
2916195 48 18058722637235131528
300161 21 18410848833389399389
3545911 37 18411138030685666241
4214541 1 18413671322518904733
441001 317 18202846547656277361
474 4 18040720298212860548
4990 188 18059864965248969134
5104073 3 18409449154733826626
542803 24 17749109997573967940
58051976 378 18342458153326719503
59755656 215 18272377438794323926
59755656 520 17313103072901250827
9709674 26 18410860949571827819

> <PUBCHEM_SHAPE_MULTIPOLES>
323.17
12.16
2.06
0.69
7.91
0.9
-0.01
-3.23
1.03
-0.28
-0.13
-0.13
0.05
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.419

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$