376
-OEChem-10221910493D
20 19 0 1 0 0 0 0 0999 V2000
-0.0042 -1.0345 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5361 -1.1762 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 0.8332 -0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6493 -1.1702 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 0.0158 0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2677 0.8535 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 0.8381 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 0.0276 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 0.0383 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8352 0.7744 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 -0.4658 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 1.6455 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 1.3103 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 1.3075 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 1.6221 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 -1.6374 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 0.0865 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8643 1.2078 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 1.5609 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 0.3205 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 8 2 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
10 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>
376
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
59
31
19
56
9
74
17
71
73
11
67
53
51
2
62
35
6
12
38
72
68
58
32
5
28
30
29
25
24
70
16
8
33
65
48
26
52
41
42
66
40
57
55
64
13
44
37
15
39
27
50
69
18
7
36
46
10
49
1
3
45
47
21
43
61
34
22
60
20
63
54
4
23
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.06
16 0.4
2 -0.57
20 0.5
3 -0.65
4 -0.57
5 0.28
6 0.06
7 0.06
8 0.45
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion
> <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>
000001780000000E
> <PUBCHEM_MMFF94_ENERGY>
9.9354
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342177743438458077
11062470 55 18259985968091862641
12932764 1 17703782643645878736
14325111 11 18411138038937945233
15775835 57 18342739628213479724
20201158 50 18341896260114438343
20645477 70 18339358556907208166
23402539 116 18409719652628761381
3248919 1 17022908977197432848
> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
6.24
1.16
0.65
0.22
0.17
-0.03
-0.81
0.28
-0.03
-0.01
0.05
0.05
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
343.503
> <PUBCHEM_SHAPE_VOLUME>
112.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$