443736
-OEChem-10012102093D
20 20 0 1 0 0 0 0 0999 V2000
-1.1650 0.8651 1.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8753 2.5221 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 1.0103 -1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 -3.0775 -0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 -0.8785 -0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7330 -0.8723 0.3453 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -1.4355 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3884 0.6681 0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 1.3279 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0445 0.3836 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3204 -0.1689 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 1.3041 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 -1.9168 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 0.2684 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -0.9839 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2322 1.6492 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 1.6579 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 3.1437 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 2.2669 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 1.1960 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
443736
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
8
14
15
4
6
16
12
10
2
17
11
9
13
7
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.7
11 0.45
12 0.66
13 0.84
14 0.69
15 0.37
16 0.37
17 0.4
18 0.5
19 0.37
2 -0.65
20 0.37
3 -0.57
4 -0.57
5 -0.57
6 -0.73
7 -0.66
8 -0.49
9 -0.8
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
3 2 3 12 anion
5 6 7 10 11 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
12
> <PUBCHEM_CONFORMER_ID>
0006C55800000003
> <PUBCHEM_MMFF94_ENERGY>
26.6487
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.176
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17976256841988250142
12138202 97 18262502767271504526
12932764 1 18260558831262137984
13024252 1 15574990719114163937
14614273 12 18337389443461702190
14817 1 14181355066805910337
16945 1 18338508746108809123
20653085 51 18336266721751602184
20711985 344 18192415579617199795
21296965 12 17895755080306180765
21524375 3 17970340417206233493
23211744 25 17985798524511980937
23419403 2 17268890773918594531
23559900 14 18270967818281587310
241688 4 18049440640949558435
25 1 17760089514451485076
2748010 2 18264779752689134134
369184 2 18342181076538665216
74978 22 18410573947172017682
81228 2 18262800812137240435
> <PUBCHEM_SHAPE_MULTIPOLES>
238.84
3.93
2.5
0.99
4.8
1.12
-0.05
-1.33
0.48
-1.64
0.23
-0.6
-0.37
0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
506.089
> <PUBCHEM_SHAPE_VOLUME>
134.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$