160437
-OEChem-09032120363D
25 24 0 1 0 0 0 0 0999 V2000
2.8757 1.5925 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -1.9532 0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4638 -0.5266 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -0.2404 -0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 -1.4238 0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 0.7550 -0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 0.5134 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 0.8864 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 0.3586 0.8027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3553 1.0286 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 -0.7213 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2525 -0.2693 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 1.3018 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -0.4183 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 0.1188 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 1.8313 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 0.1116 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 1.3154 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 1.8256 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 1.5041 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -2.6476 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 -2.2673 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9068 -1.4672 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 0.6161 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 1.6772 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 10 1 0 0 0 0
4 12 2 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
160437
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
14
97
81
7
2
102
18
93
16
36
63
3
76
56
99
62
39
87
27
90
15
75
46
83
96
69
71
86
67
51
19
30
98
8
44
85
84
79
68
22
52
58
100
9
25
34
10
80
24
73
53
12
13
48
33
5
94
54
4
42
40
47
41
91
77
29
61
65
59
49
45
31
57
20
17
88
101
50
43
82
28
78
95
72
26
32
21
89
38
70
6
74
66
23
11
37
55
35
64
60
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.25
11 0.66
12 0.55
2 -0.65
20 0.4
21 0.5
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.57
4 -0.7
5 -0.85
6 -0.85
9 0.34
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
3 2 3 11 anion
4 4 5 6 12 cation
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
000272B500000001
> <PUBCHEM_MMFF94_ENERGY>
17.3054
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.718
> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 9367339340727634527
124424 183 17489586728100315625
12932764 1 17274811497852650017
13296908 3 18409726279230366865
13922767 16 9007067850570115708
14252887 29 18261395597885903321
14325111 11 18411978083349588465
177051 138 18342458179455004783
17834074 16 18412825798066491507
190213 19 18131912667502629473
19107657 162 18334012830605290163
19107657 47 15913325767408836761
20201158 50 18410855434516977514
20279233 1 18335411374787935505
20281407 28 18408042896805422521
20606313 2 8070027765843195838
20645477 70 18059568075133616343
21293036 1 16226055491298692941
22096605 113 11025811893660150119
22485316 2 18409444782678554007
23402539 116 17313098636336884750
449060 23 18040151816673708949
449060 50 18200871914924919777
581208 293 18341039809091157370
94968 8 18411422804128870414
> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
7.43
1.49
0.87
4.94
0.35
-0.03
1.64
-0.3
-0.44
0.07
-0.48
-0.05
0.62
> <PUBCHEM_SHAPE_SELFOVERLAP>
407.104
> <PUBCHEM_SHAPE_VOLUME>
130
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$