11379
-OEChem-09042105593D
19 20 0 0 0 0 0 0 0999 V2000
-1.0528 -1.1112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -0.7554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 -0.6133 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0879 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 -0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5118 2.7207 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 2.3301 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 -2.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 1.8023 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 0.7548 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 -1.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 -1.7630 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1426 -0.1984 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 2 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11379
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.9
4 0.31
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.41
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
3 1 2 9 cation
6 1 3 4 5 8 9 rings
6 3 4 6 7 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00002C7300000001
> <PUBCHEM_MMFF94_ENERGY>
38.0837
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127035242243680
11206711 2 18335985268107173764
11471102 20 18410288121145477533
12032990 46 18410300215399141827
12897270 3 18409729551663078684
14128692 85 18412268298415895980
14325111 11 18410856542486579968
16945 1 18410575114854521988
17844478 74 18113627785048724241
193761 8 17761773966359890951
19973954 147 18339362950779713748
20201158 50 18408321094495453923
21040471 1 18410573981252187680
21501502 16 18338238158911130000
23402655 69 18267848507703432581
23463225 33 18335700512149845458
23552423 10 18261115132073461070
23559900 14 17406273227782690006
241688 4 18263363590365959312
2748010 2 18338796689295640180
369184 2 18411135801233584305
5084963 1 18343302548191833424
528886 8 18339356478300863626
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.22
1.67
0.6
0.87
0.17
0
-0.71
0
-0.08
0
-0.03
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
476.235
> <PUBCHEM_SHAPE_VOLUME>
115.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$