1982
-OEChem-09292109253D
20 19 0 1 0 0 0 0 0999 V2000
-2.2041 0.7350 1.0825 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 0.2663 -0.2061 P 0 0 1 0 0 0 0 0 0 0 0 0
-0.6617 -1.3110 -0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 1.1333 -1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 -0.1844 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 0.4770 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 0.2210 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 0.4783 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 0.4846 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -2.3001 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 0.8003 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 1.4722 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 0.4275 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -0.2779 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5798 0.6980 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7474 -0.5506 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 1.1517 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 -2.3318 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -2.1000 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 -3.2715 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 10 1 0 0 0 0
5 7 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 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
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1982
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
113
71
92
30
124
69
37
28
123
100
45
82
25
103
66
6
91
84
48
40
57
108
111
99
105
58
75
110
97
35
128
24
38
46
109
80
118
21
60
115
62
53
112
76
120
54
34
26
93
49
43
42
67
90
15
55
126
106
122
12
104
61
18
81
77
117
47
98
101
107
59
88
116
39
27
13
51
44
85
29
52
64
8
121
94
119
16
68
102
87
63
19
5
50
83
32
9
7
127
89
17
72
14
96
86
125
74
78
79
20
36
31
1
4
33
10
95
2
73
65
22
41
56
23
11
114
70
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.48
10 0.28
11 0.37
2 1.48
3 -0.55
4 -0.7
5 -0.57
6 -0.69
7 0.57
8 0.06
9 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
1 6 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
000007BE00000003
> <PUBCHEM_MMFF94_ENERGY>
5.6512
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18114191808838973481
12932764 1 18040701594326638440
14325111 11 17418097581241606057
14993402 34 18187093879209361293
15775835 57 18334850615157098130
20653085 51 15769231469721599457
23235685 24 18130780157662262776
5084963 1 17560809783858888681
528862 383 18116143372773821307
> <PUBCHEM_SHAPE_MULTIPOLES>
190.91
4.92
1.56
1.18
0.07
1.31
-0.16
-1.69
1.05
0.53
0.19
-0.13
-0.24
0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
321.378
> <PUBCHEM_SHAPE_VOLUME>
130.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$