18218196
-OEChem-09042101373D
31 31 0 1 0 0 0 0 0999 V2000
-4.7536 0.1982 -0.0835 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 0.2106 -1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 -2.6080 0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -3.5503 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -0.1744 0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 1.2671 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 2.7201 0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 1.2575 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 -1.1704 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6461 -1.1760 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -0.0473 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 1.4812 0.4879 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5621 0.4411 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 -2.5549 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 1.7206 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 -0.0279 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 2.0128 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4615 -0.9504 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -2.1186 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -1.1139 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 0.0372 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4474 1.1822 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6938 2.0633 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 2.4858 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 1.6252 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 -0.8730 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 2.6033 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 3.4683 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 3.0921 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 -3.5173 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8532 0.7321 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 17 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 26 1 0 0 0 0
17 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18218196
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
23
21
66
12
90
91
97
50
55
27
78
67
63
81
42
64
52
51
46
10
3
38
73
8
18
65
100
95
92
31
87
17
11
19
62
24
93
84
96
70
83
34
98
49
4
60
79
29
40
16
2
33
94
76
15
37
35
41
80
99
56
45
75
20
36
59
72
89
28
9
88
30
7
85
43
54
69
74
58
5
14
71
47
82
6
86
39
32
48
61
77
44
68
25
53
22
26
57
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.41
10 0.18
11 -0.33
12 0.33
13 0.57
14 0.66
15 0.23
16 0.08
17 0.04
2 -0.57
21 0.37
25 0.27
26 0.15
27 0.36
28 0.36
29 0.15
3 -0.65
30 0.5
31 0.18
4 -0.57
5 -0.73
6 0.03
7 -0.99
8 -0.57
9 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 14 anion
3 6 8 17 cation
5 6 8 11 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
0115FCD400000001
> <PUBCHEM_MMFF94_ENERGY>
20.2155
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807
> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335133168766737725
10922049 32 18412830165948063351
12173636 292 18411978100191912676
13764800 53 18335423516560248234
14123255 52 18410008819079723388
14787075 74 18341046402541092455
15342168 16 18259990370264880845
15490181 8 18267012877969633866
15775835 57 18259985972497619252
17134986 127 18409450254630445486
1741750 31 18411694418034385674
20510252 161 18268997659676680242
20645477 56 18339360876743240992
20671657 1 18193840344918455182
21499 59 18409442557911875101
21524375 3 18334856082766692178
23402539 116 18271236213837455532
23557571 272 18052832622000795876
23559900 14 17907567035556159403
23566358 27 18198341758787417103
25 1 18339924801321610644
2637199 183 18338243678281605028
3060560 45 18339359643865840806
458136 41 18269004106792006059
474 4 18338515210245677129
474229 33 18409730694773466219
58051976 378 18341326674510482295
6333272 397 18409730634168865099
633830 44 18200315407775812069
7364860 26 17980482265358487487
7832392 63 18335701697888113660
81228 2 17902220440663863794
81539 233 18265049146196972439
8272917 22 18124035629094805817
> <PUBCHEM_SHAPE_MULTIPOLES>
316.17
7.54
3.23
0.82
1.07
2.19
-0.11
-4.88
-0.66
0.14
0.08
0.14
0.03
-0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
630.327
> <PUBCHEM_SHAPE_VOLUME>
188.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$