5318532
-OEChem-09032120103D
21 20 0 1 0 0 0 0 0999 V2000
-0.4835 -0.3308 1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7239 1.5056 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -1.7198 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 2.5000 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6031 -0.2521 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -1.0646 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -1.1582 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 0.3687 -0.3733 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4193 -0.7514 0.5122 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5927 0.8049 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 1.5731 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -1.1721 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 -0.3033 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 0.0330 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 -1.6431 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 1.6449 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 1.1477 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 0.4450 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 2.2819 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -2.0010 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 -0.9772 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 11 2 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5318532
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
2
26
41
19
9
46
39
37
29
34
25
38
24
22
13
28
27
16
42
36
32
31
44
5
40
30
35
15
23
12
43
7
20
3
18
14
45
6
11
4
21
10
17
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
18 0.4
19 0.5
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
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 11 anion
3 3 6 12 anion
3 5 7 13 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0051278400000001
> <PUBCHEM_MMFF94_ENERGY>
14.7746
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.008
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17822008752619895527
10702982 57 17533206471254853181
12138202 97 18265321824985806604
12423570 1 15435893513013190344
12716758 59 18195242213769485876
13024252 1 17095533876259285497
14713566 1 18191569874828991904
16945 1 18189621535876806037
19837323 101 18055068766073306345
20871998 184 18342181029151593828
21296965 67 18335703904978940955
369184 2 16343705400329479378
6333449 129 18340201886741628460
81228 2 18335991882383364984
> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4
1.96
1.19
2.83
1
0.15
-1.7
-0.03
-1.11
-0.24
-0.25
-0.19
0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
448.184
> <PUBCHEM_SHAPE_VOLUME>
133.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$