53677348
-OEChem-12282221223D
17 18 0 0 0 0 0 0 0999 V2000
2.0486 0.8657 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 -1.1594 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 1.6631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 -0.6735 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 -1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7746 -0.1967 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 -0.3622 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 1.1578 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 -0.6501 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 -2.4034 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 1.7573 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 -0.4328 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2817 1.9014 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 -0.2822 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -1.7432 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 -0.2813 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53677348
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.14
11 0.15
12 0.27
13 0.15
14 0.15
2 -0.57
3 -0.57
4 0.26
5 0.11
6 -0.15
7 0.17
8 -0.3
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
3 1 3 5 cation
5 1 4 5 6 8 rings
6 2 3 4 5 7 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>
3
> <PUBCHEM_CONFORMER_ID>
03330D2400000001
> <PUBCHEM_MMFF94_ENERGY>
17.2367
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.505
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127052437878689
12032990 46 18410301314916135311
12897270 3 18409729551631436687
14325111 11 18410855443022275553
16945 1 18410575114754230246
18185500 45 18339641247353966422
20201158 50 18335137605014527171
21040471 1 17834113039796266272
23402655 69 18267565933304745477
23552423 10 18188778232033339086
241688 4 18264209114744350616
2748010 2 18339078164256500597
29004967 10 18335706065183869731
369184 2 18410570652267392019
5084963 1 18272088262329295426
> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.82
1.49
0.59
0.93
0.24
0
-0.86
0
0.01
0
0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
418.995
> <PUBCHEM_SHAPE_VOLUME>
103.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$