68355741
-OEChem-12282221233D
20 21 0 0 0 0 0 0 0999 V2000
2.4591 0.7218 -0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -1.0217 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 1.7261 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 -0.6569 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 0.0220 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 -0.2962 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 0.6752 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 -1.4314 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 1.3405 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 -0.5545 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 -0.5250 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 -1.1984 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3574 0.5063 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 -2.5067 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 1.5628 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 2.1539 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -0.7248 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 0.3692 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6335 -0.7700 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -1.3513 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
68355741
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 -0.3
14 0.15
15 0.27
16 0.15
17 0.15
2 -0.57
3 -0.57
4 0.26
5 0.17
6 0.14
7 0.11
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 11 hydrophobe
1 2 acceptor
3 1 3 7 cation
5 1 4 7 8 10 rings
6 2 3 4 5 7 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
0413069D00000002
> <PUBCHEM_MMFF94_ENERGY>
16.5399
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.579
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343305872470309047
11206711 2 18261961730093670829
12032990 46 18409459076076832363
12897270 3 18408044000348318943
14128692 85 18202280342391568719
14325111 11 18410858745904860753
14993402 34 18202282532672032687
15477762 27 18341045332751682447
16945 1 18409174332703557176
20201158 50 18334012795934367235
20645477 70 18410570657116812631
21040471 1 17544480752144057120
21501925 9 18335972078774394954
23402655 69 18337943507739770133
23552423 10 18116443539680019938
2748010 2 18265616476869472460
29004967 10 18335148599961714240
5084963 1 18272371923512931578
> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
4.79
1.45
0.71
2
0.32
0.04
-1.33
0.79
-0.32
0
0.31
-0.06
-0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
457.734
> <PUBCHEM_SHAPE_VOLUME>
116.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$