11819187
-OEChem-12282221183D
21 22 0 0 0 0 0 0 0999 V2000
-1.2593 0.2148 -0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 -1.4584 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 -0.1846 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 -0.6557 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8220 0.9492 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 1.5761 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 2.0585 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 -1.1548 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 0.7653 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 -0.5343 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 -1.5763 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1279 -0.0948 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -1.4956 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2876 2.0910 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 3.0978 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -1.7255 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -1.8050 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 -0.3213 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 1.6031 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -0.7270 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 -2.5960 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 11 2 0 0 0 0
3 5 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11819187
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 -0.15
11 0.16
14 0.15
15 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.11
4 0.26
6 -0.3
7 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 5 6 7 rings
6 2 3 5 9 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>
1
> <PUBCHEM_CONFORMER_ID>
00B458B300000002
> <PUBCHEM_MMFF94_ENERGY>
14.8179
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.41
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340770458896898035
10857977 72 18410844473649311146
11471102 22 18192444167146187099
12032990 46 18411423912314828766
12897270 3 18410569552929818196
161256 15 18342179976958524124
16945 1 18340761662677223372
20201158 50 18333728044098167275
20871998 184 18129377107578596703
20871998 22 18342189838209048327
21040471 1 17619626887155456700
23552423 10 18261958431854004380
23559900 14 17335341533693874246
241688 4 18337671893301082648
2748010 2 18340760451638974756
29004967 10 18409729594670767433
5084963 1 18202280290809724258
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.84
1.97
0.71
0.96
0.45
-0.04
-1.61
-0.51
0.04
-0.04
0.22
-0.07
0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
466.856
> <PUBCHEM_SHAPE_VOLUME>
119.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$