18218233
  -OEChem-06042102493D

 37 37  0     1  0  0  0  0  0999 V2000
    2.9637    1.1800   -1.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -1.5315    1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    2.0698    1.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    2.0437    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -0.6437   -0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -3.6804   -0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    0.2254    0.3152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5530   -2.2677   -0.2769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9882   -1.9722    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    0.4909   -0.6414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4527   -1.4627    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -0.5295   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.7864   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    1.5179    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    0.4087    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.1353   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    1.7409    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.1969   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    2.1350   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.2492    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.0456   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -2.2232    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -2.6168   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    1.1511   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.5885   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.4231   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -1.3583   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -0.5457   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -3.8901   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -4.2604   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.1174    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.8565   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.3552   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    2.4710    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    1.5042   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    3.1724   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    2.9153    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218233

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.28
11 0.57
12 -0.14
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.37
29 0.36
3 -0.65
30 0.36
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 -0.73
6 -0.99
7 0.36
8 0.33
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0115FCF900000001

> <PUBCHEM_MMFF94_ENERGY>
34.5876

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18113611296548242005
12202030 40 13684857655089919893
128993 33 18186811304447118933
13294875 104 18265872736330500642
14251745 187 18343863299301619944
14251751 93 18040726873913162342
14386348 128 18335426772203694961
14713325 29 16740058666750478540
15775835 57 18260547792779540365
16945 1 18268428108316339842
18186145 218 18273495688694382120
18219364 16 18337403642808010849
18981168 100 18268981145527284074
21524375 3 18334573525532394187
22802520 49 18057893643452281882
22907989 373 18116439322222368639
23402539 116 18129667383708083900
23557571 272 17839452637453964914
23559900 14 18271534135393844916
238 59 17610021660970501005
25 1 18265617580770941499
2748010 2 17765713911611964867
3084891 72 18269839722754763118
5262128 65 17346877870782800929
5283173 99 18411708686422638892
6049 1 18127136492070824602
6438718 38 16125883337936596840
7226269 152 18339923719654575016
81228 2 17761213610683294115

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
6.24
3.07
1.44
2.11
1.78
-0.02
-2.7
2.7
-0.6
-0.47
0.33
-0.45
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.296

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
