7009608
-OEChem-12282219003D
32 31 0 1 0 0 0 0 0999 V2000
0.9344 0.3247 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 2.4481 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 2.8916 -0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 -2.1494 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -2.0552 -0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 -0.0752 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -1.6594 -1.0807 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 -0.0298 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 -0.9332 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8566 -0.1579 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 0.6003 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0693 -0.8471 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 1.0674 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -0.0177 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 2.0879 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -1.4952 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 0.4802 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -1.6784 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 0.5069 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7405 -1.3359 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -0.2031 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 -1.6202 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 1.7046 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 0.6522 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 1.7164 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 -0.4334 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6183 0.4843 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 0.1121 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -1.0093 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -2.2772 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 3.4117 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 -3.1074 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 16 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7009608
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
62
46
52
40
65
6
44
12
41
8
48
37
61
26
39
47
60
4
64
56
45
73
29
34
36
69
49
11
35
72
30
57
42
5
28
32
63
58
67
74
53
15
33
23
50
2
38
16
31
18
7
70
9
59
25
17
71
51
54
24
20
68
66
19
43
55
10
3
21
27
13
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.57
11 0.36
14 0.06
15 0.66
16 0.66
2 -0.65
26 0.37
29 0.36
3 -0.57
30 0.36
31 0.5
32 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 16 anion
3 8 12 13 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
006AF54800000001
> <PUBCHEM_MMFF94_ENERGY>
21.8412
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.94
> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17846212310556252474
12500047 106 18049162172571144236
12553582 1 18196385925075127479
12824470 246 17531515542588330946
13296909 8 18337381656649012684
13693222 15 18409729586160064682
14178342 30 18116430349809177802
14289901 80 18410006629089228634
14787075 74 17900824056939081496
15375462 189 18192156116469135251
15375462 6 18343866610821365798
18219364 16 16772645828759376322
18380122 1 18060706082479497534
20671657 53 17095800018139660542
20715346 28 17916864608706686334
20871998 184 18343869896518943471
21061003 4 17418094351188699417
21069387 34 16805317803799145842
23388829 49 18263365952634882516
23419403 2 17828448643505360053
23532345 11 18335981956777052322
23557571 272 18201729409530139212
23559900 14 18197781007862155574
23598294 1 18411421700089829232
2748010 2 18059017168278990438
3086196 2 18335692836684604579
5902787 121 18191590950418162355
6049 1 17988374650222672886
7097593 13 17972585603266097178
7615 1 17530975661194192300
81228 2 18339092488505397025
88987 49 18263656056221814540
> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
6.65
2.59
1.19
3.15
1.12
-0.12
-2.53
1.96
-2.53
0.16
0.59
-0.34
0.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
563.299
> <PUBCHEM_SHAPE_VOLUME>
174.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$