513
-OEChem-09032121163D
24 23 0 1 0 0 0 0 0999 V2000
-1.4843 0.5230 -1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 2.0989 1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 -1.1001 1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 1.9089 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 -1.6485 -0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 -1.7211 -0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -0.7295 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 0.2317 0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4090 0.3716 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8013 -0.9954 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 1.5764 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 1.4861 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 -0.8964 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 -1.1056 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 0.1100 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 -1.9266 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -0.9335 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 1.5654 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 2.5200 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 1.5836 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 -0.2781 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 2.9118 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 -1.9139 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -1.8098 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
513
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
123
64
39
63
54
126
104
108
55
71
77
27
128
7
127
78
95
112
14
119
130
28
75
97
85
122
74
73
125
25
110
50
81
61
105
53
88
98
60
19
129
67
100
51
34
13
106
121
66
47
118
90
45
62
92
101
83
111
109
68
49
33
26
20
115
35
48
42
10
76
107
120
94
52
24
91
117
102
2
89
114
86
23
57
21
93
30
38
116
58
31
96
131
80
17
113
43
84
59
11
32
36
65
99
9
40
72
12
29
82
56
79
8
124
46
3
44
16
37
103
18
87
41
15
70
22
4
6
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
12 0.66
13 0.66
14 0.66
2 -0.65
21 0.4
22 0.5
23 0.5
24 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 0.06
9 0.34
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 4 12 anion
3 3 5 13 anion
3 6 7 14 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000020100000001
> <PUBCHEM_MMFF94_ENERGY>
21.9113
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.012
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15302008662158610092
14128692 85 18336277777123750030
16945 1 18123461692108554668
17841504 4 18341895207536123737
17990270 104 18411136952495868218
20082192 1 17749941267188350117
20645477 70 18265889349586566647
20653091 64 18261115205193523736
20711983 138 18054796078768475378
20711985 344 17905322932023155696
21061003 4 18340775857623524378
21501502 16 18408606989199214429
23552423 10 18261114127114423821
2748010 2 18336256907635182460
5084963 1 18114735040186082209
528862 383 18193551388160949254
7364860 26 18200314449834418480
81228 2 17907573632351976832
> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
4.07
2.16
1.19
0.82
0.64
-0.02
-2.07
0.29
0.26
-0.03
-0.1
0.07
0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
491.809
> <PUBCHEM_SHAPE_VOLUME>
145.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$