8468
-OEChem-09232115533D
20 20 0 0 0 0 0 0 0999 V2000
2.2270 -1.2769 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 1.4275 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 0.6003 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 -1.5824 -0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -0.3850 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 0.0653 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -0.8386 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 0.9724 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8736 1.4226 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 1.8762 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 -0.4076 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7933 -1.8737 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 -1.8992 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 2.1603 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 2.9362 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 -2.4502 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 -1.1092 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -2.5523 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 2.3908 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 0.2710 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8468
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 0.08
6 0.09
7 -0.15
8 0.08
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
0000211400000001
> <PUBCHEM_MMFF94_ENERGY>
42.9289
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504
> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18339360760499211393
12932764 1 17749104461608965231
14128692 85 18338241470541801430
14325111 11 18411983602287644237
16945 1 18265897054082045037
17990270 104 18410293657062994315
19021347 11 18265613371660728470
20201158 50 18263361554625112499
20645477 70 18411133650077929223
20653091 64 18336265661221442074
20711985 365 18265895752881261533
20871998 184 17912353235093811462
20871998 22 18198911305641572318
21501502 16 18411700976228160141
21501925 9 18339911679996314795
21650355 55 17614541667721211754
23402655 69 18343291571120874325
23463225 33 18411138013194411300
23552423 10 18334582368632231597
2748010 2 18411698759814032565
528862 383 18337103561948610094
53812653 166 18200874105379372296
63268167 104 18412831308583424529
7364860 26 18343865520052646656
> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.59
2.03
0.66
1.45
0.12
-0.03
-1.61
-0.37
-0.9
-0.16
-0.15
-0.08
-0.34
> <PUBCHEM_SHAPE_SELFOVERLAP>
469.411
> <PUBCHEM_SHAPE_VOLUME>
126.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$