86589049
-OEChem-12282222093D
23 23 0 0 0 0 0 0 0999 V2000
-0.9906 0.6774 -1.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5006 -0.5192 0.9522 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 0.0058 -0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -0.0465 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 -1.2726 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 0.8732 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8258 -0.9543 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 0.8249 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 1.8117 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 -1.4004 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -1.7058 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 -2.0767 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 1.5870 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 0.9899 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -1.0285 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -1.6402 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 1.5037 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 1.5521 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 2.2679 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 2.6015 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 -0.9377 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 -1.6730 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -2.3444 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
86589049
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 0.27
13 0.15
14 0.36
15 0.36
16 0.06
17 0.15
2 -0.9
3 -0.62
4 0.68
5 0.06
6 -0.29
7 0.33
8 0.02
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
6 3 4 5 6 7 8 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>
1
> <PUBCHEM_CONFORMER_ID>
05293E7900000001
> <PUBCHEM_MMFF94_ENERGY>
29.6245
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518
> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18188762847539372607
12423570 1 18051962916297028104
137420 1 17833501930247857051
16945 1 18335987578889275362
20711978 78 17275117127709362390
21040471 1 17971464100925665213
21922407 69 16153417351032170668
21930827 45 18262511481818384449
2748010 2 18272931596638297548
29004967 10 18060706086922118826
5084963 1 18411986896501147610
> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.1
1.65
1
0.21
0.15
0.01
-0.3
-0.03
-0.71
-0.18
-0.09
0.13
0.73
> <PUBCHEM_SHAPE_SELFOVERLAP>
380.415
> <PUBCHEM_SHAPE_VOLUME>
110.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$