13651
-OEChem-09042105103D
21 22 0 0 0 0 0 0 0999 V2000
3.5197 0.0003 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 -0.0004 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7247 -0.0005 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 1.2078 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 -1.2083 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 -0.0001 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 -0.0005 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 1.2083 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -1.2077 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 0.0005 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 0.0004 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.0001 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8912 2.1584 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -2.1591 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 0.0001 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -0.0007 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 2.1490 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 -2.1480 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 0.0008 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 0.0008 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 -0.0001 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 9 2 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13651
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.15
11 0.16
12 0.16
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 3 6 7 11 12 rings
6 2 4 5 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>
1
> <PUBCHEM_CONFORMER_ID>
0000355300000001
> <PUBCHEM_MMFF94_ENERGY>
38.4979
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15913329095924036560
10608611 8 17775562035366940785
10857977 72 18272649082232093377
11031198 65 16487254408747394152
124424 183 17917987235769366962
12932764 1 18411134740476817739
13296908 3 17632298977392272767
13538477 17 17967533514534150923
13581323 91 18408318891171800411
14144814 61 17748826310641386601
14993402 34 17748827423075002159
15219456 202 17561362893878385984
15279307 12 17676486155021673971
15669948 3 18335421313284554519
15775835 57 17749393650125439037
16945 1 18410575085116707589
17844478 74 17489593367676468177
18175812 5 17703788145393502989
18186145 218 17561087955942198065
190213 19 17676487250206198139
19049666 15 17559404556231811397
19422 9 17676489444918818227
200 152 16443059530400140659
20201158 50 17418377977912344014
20279233 1 17703789219145869991
20645464 45 17918269857475926411
20645477 70 16128379203335140493
20715346 28 17632293505614396107
21639500 275 15864641698680382086
23402539 116 18272076180691929869
23559900 14 18272371928435646318
3248919 1 17676487245964114939
369184 2 15626506094740228623
474 4 17025166373781364636
57812782 119 17775562035377145575
6333449 129 18202561774529350295
77492 1 17676206870430252163
8030462 33 17822009830445631811
> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.92
1.11
1.08
0.18
0
0
0
0
-1.04
0
0.99
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
526.333
> <PUBCHEM_SHAPE_VOLUME>
130.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$