20748
-OEChem-09042103383D
24 24 0 0 0 0 0 0 0999 V2000
2.0872 -0.5441 0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 1.3591 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 0.0764 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 1.1459 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -1.3315 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 1.0377 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -1.4070 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 -0.3717 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 0.3957 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -0.3605 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 0.1070 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 2.1531 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 1.0380 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 -1.6406 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 -2.0702 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3569 1.3264 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 1.7464 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 -2.4107 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 -1.2525 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 -0.6050 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -0.4228 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 -0.4021 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9598 -1.1731 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 0.5915 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
20748
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
6
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
3 0.06
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
0000510C00000001
> <PUBCHEM_MMFF94_ENERGY>
8.6837
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 9294994769807103455
12716758 59 18059565858819637059
12897270 3 18335977670341603855
13024252 1 16081096990847386459
137420 1 13067594446738183081
14128692 85 18271240633364032134
15557651 10 15647041668858803503
15775835 57 18040997285011979277
16945 1 18341038649471138491
20653085 51 17822012025168898821
21040471 1 18268410366212453049
23235685 24 18341048506542473489
23552423 10 18263638618496401730
29004967 10 14549016610841908411
369184 2 13686299045507866982
5084963 1 18408600362043428305
> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.74
1.46
0.99
2.54
0.07
-0.1
0.39
1.16
-0.52
0.03
-0.14
-0.03
-0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
380.228
> <PUBCHEM_SHAPE_VOLUME>
115.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$