11377
-OEChem-12282222223D
19 20 0 0 0 0 0 0 0999 V2000
1.2980 1.4874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 0.7534 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 0.6236 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 1.0997 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 0.2322 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 -1.1424 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -1.2530 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -0.3653 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 0.9835 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 2.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 -2.7236 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -1.8307 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -2.3217 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 -0.7191 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 1.7244 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 0.1267 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 1.7540 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 2 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11377
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 -0.15
11 0.16
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 0.1
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 1 3 4 9 10 11 rings
6 3 4 5 6 7 8 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>
00002C7100000001
> <PUBCHEM_MMFF94_ENERGY>
41.7724
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403
> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18412268298268410846
12897270 3 18411138051933526060
12932764 1 17385433319662471214
13380535 76 18411415120158129671
14325111 11 18410856581257219749
15775835 57 18335708247101206460
16945 1 18410575063267454662
17844478 74 17968106313053225769
193761 8 17762337315819149797
19973954 147 18337956812762189762
20201158 50 18413107230003929950
21040471 1 18338797926388587558
21501502 16 18338232781590969934
23235685 24 18412257324632094761
23402655 69 18341600479097732317
23463225 33 18335417916207996970
23552423 10 18189335826183517902
23559900 14 18342466946232238668
241688 4 17332251892195086602
2748010 2 18338799047211573598
369184 2 18410291436454125971
5084963 1 18201717310475046810
528886 8 18411414012045667146
53812653 166 18342733044303097280
63268167 104 18411704261630014128
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.23
1.65
0.6
0.7
0.18
0
-0.68
0
-0.06
0
-0.02
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
476.701
> <PUBCHEM_SHAPE_VOLUME>
116.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$