6306
-OEChem-10221911173D
22 21 0 1 0 0 0 0 0999 V2000
1.7318 1.0709 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 0.4785 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 -1.6112 0.9265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 -0.1966 -0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5599 -0.8012 -0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3284 0.7162 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 -1.2949 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 1.3375 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 0.3007 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 0.4240 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8584 -1.4200 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 1.5338 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 0.1596 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 -1.9957 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 -1.8650 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 -0.8738 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 1.8589 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 2.0653 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 0.5847 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 -1.0328 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -2.0056 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 1.7712 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 9 2 0 0 0 0
3 5 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 7 1 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6306
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
15
2
4
16
10
14
5
7
12
13
6
9
11
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.33
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
3 1 2 9 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
000018A200000001
> <PUBCHEM_MMFF94_ENERGY>
8.591
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58
> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17988923340795149985
15775835 57 18342177743407050089
18185500 45 18410566280106755181
20653085 51 18130244734222865096
20711978 78 16950847990193428539
21040471 1 18201444623196706381
23552423 10 18410576175601031871
24536 1 18187651335593753062
29004967 10 17168424844207875553
5084963 1 18188757461608289094
> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.29
1.53
1.05
0.65
0.29
-0.04
-1.32
0.1
0.61
0.06
-0.36
0.02
-0.55
> <PUBCHEM_SHAPE_SELFOVERLAP>
311.09
> <PUBCHEM_SHAPE_VOLUME>
106.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$