338
-OEChem-09032120113D
16 16 0 0 0 0 0 0 0999 V2000
0.2626 -2.1794 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 1.3945 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -0.6561 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 0.2094 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -0.9983 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 1.4075 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -1.0077 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 1.3979 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 0.1904 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 0.2418 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0796 2.3632 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 -1.9410 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 2.3304 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 0.1831 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 -2.9057 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 1.4077 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
338
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 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>
4
> <PUBCHEM_CONFORMER_ID>
0000015200000001
> <PUBCHEM_MMFF94_ENERGY>
27.8862
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18117839897809013233
14325111 11 18410575080400026481
16945 1 18338238133267777341
18185500 45 17976820109853530318
21040471 1 18412824694054012216
23552423 10 18335140869041894566
241688 4 17185599014007255723
2748010 2 18410856602710879397
29004967 10 15647048283024173044
369184 2 18413102879165031913
5084963 1 18202282476673803808
> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.22
1.81
0.63
0.61
0.36
0
-0.49
-0.06
-0.05
0.09
0.04
-0.03
-0.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
398.38
> <PUBCHEM_SHAPE_VOLUME>
105.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$