14639240
-OEChem-12292206213D
21 21 0 0 0 0 0 0 0999 V2000
0.4559 0.8731 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 -0.5546 0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 1.7707 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7584 -0.0157 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 0.1955 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 -0.2304 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 0.4413 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 -1.5084 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 -1.6121 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 0.6406 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 0.8609 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 -0.8671 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5389 -0.6814 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 1.0498 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1741 1.3344 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4874 -0.4107 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 0.5893 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 -2.3803 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -2.5777 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 2.6897 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 1.6471 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14639240
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
10
8
6
3
4
2
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
10 0.72
18 0.15
19 0.15
2 -0.62
20 0.4
21 0.4
3 -0.9
4 0.14
6 0.17
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 7 hydrophobe
4 1 2 3 10 cation
6 1 2 6 8 9 10 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>
6
> <PUBCHEM_CONFORMER_ID>
00DF608800000001
> <PUBCHEM_MMFF94_ENERGY>
20.232
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261112971863231765
10857977 72 17022906752747251943
12932764 1 17895189970332459911
14325111 11 18411701015051398045
15775835 57 18201721790421608369
16945 1 18337943498458784222
170605 34 18272938245110580173
20871998 22 17910394978999283734
21040471 1 18265611177122383310
23235685 24 18337105760724062728
29004967 10 18114744828332127835
> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
5.01
1.53
0.71
4.82
0.08
-0.02
-1.47
0.81
-1.35
0.05
0.2
0.02
-0.1
> <PUBCHEM_SHAPE_SELFOVERLAP>
383.014
> <PUBCHEM_SHAPE_VOLUME>
108
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$