17848643
-OEChem-12282221373D
20 20 0 1 0 0 0 0 0999 V2000
-1.1205 -0.6547 -0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 1.2053 -0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 0.1314 0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1850 -0.3227 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 1.0054 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -1.3104 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 -0.7878 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 1.3456 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -0.9700 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 0.3579 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7628 0.5469 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7037 -1.2439 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -0.2323 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -1.6031 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 1.8097 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 -2.3465 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 2.3803 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -1.7390 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 0.6230 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2848 0.8653 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 2 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 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
10 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
17848643
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
8
5
9
4
6
10
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
3 0.56
4 0.08
5 -0.15
6 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
6 4 5 6 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0110594300000001
> <PUBCHEM_MMFF94_ENERGY>
27.213
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.333
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202847634361890430
10857977 72 17968095356396331945
12032990 46 18341057315736902846
12932764 1 18059853999590917677
14325111 11 18411136952353417377
15775835 57 18058172893546223361
16945 1 18202280290788618652
17844478 74 18261401056836860929
19973954 147 18409450267331036261
20201158 50 18409166589025345491
20715346 28 18409727361314186165
20871998 22 17985275066967852702
21040471 1 18197493141947481084
23402655 69 18270665469099082645
2748010 2 18125998261528977660
29004967 10 18408605842426940378
3248919 1 16515692142980611731
5084963 1 18410296942739317129
> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.92
1.41
0.7
2.59
0.09
-0.02
-0.17
-0.62
-0.35
0.05
0.15
0.01
0.37
> <PUBCHEM_SHAPE_SELFOVERLAP>
393.319
> <PUBCHEM_SHAPE_VOLUME>
113.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$