385
-OEChem-09232116113D
23 22 0 0 0 0 0 0 0999 V2000
-4.9033 -0.6385 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8872 -0.6423 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 1.3684 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.3740 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 -0.7050 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 0.1560 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 0.1631 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 -0.6835 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -0.6921 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 0.1466 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7865 0.1533 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -1.3594 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 -1.3520 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 0.8295 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 0.7960 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2655 0.8044 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.8320 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 -1.2696 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -1.3710 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 -1.3312 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 -1.3243 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 -0.1067 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 -0.1189 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
385
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
29
4
72
8
71
9
7
75
38
59
51
57
47
68
30
32
17
61
64
70
36
11
14
15
62
40
2
76
74
43
25
46
23
16
49
34
58
65
19
13
5
50
54
60
69
3
67
28
66
73
27
10
77
55
6
24
12
39
20
21
45
37
22
44
48
56
26
18
52
31
35
41
53
33
42
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
11 0.66
2 -0.65
22 0.5
23 0.5
3 -0.57
4 -0.57
8 0.06
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 10 anion
3 2 4 11 anion
5 5 6 7 8 9 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000018100000001
> <PUBCHEM_MMFF94_ENERGY>
4.0376
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411700988891360038
13081056 2 18410573998110491932
14123238 8 18113056047339001239
14325111 11 18410855455907216423
17834072 33 18342173414264385183
17834076 25 17385726898242130886
20645477 70 18130230350456973806
20719005 15 18410573989451810114
23402539 116 18130498673937258133
23402655 69 18272933821510634076
42788 4 18410855464423168071
77779 3 18410575084668477103
> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
10.73
1.07
0.58
0.16
0.25
0
0.71
-0.04
-0.01
0
0
-0.01
-0.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
378.704
> <PUBCHEM_SHAPE_VOLUME>
126.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$