12921101
-OEChem-12282222253D
21 22 0 0 0 0 0 0 0999 V2000
1.9447 0.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 -1.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.4350 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 -0.8733 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 0.0098 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 1.5535 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 -1.0982 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 1.3113 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 -1.0342 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 1.3720 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 -0.2056 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 2.5641 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 -2.1111 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 2.1618 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -1.4111 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 1.9746 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 1.9749 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 0.9516 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 -1.1524 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 0.5889 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9925 -0.2212 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 9 2 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12921101
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 0.26
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.15
4 0.23
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.04
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 9 cation
5 1 2 3 4 9 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>
1
> <PUBCHEM_CONFORMER_ID>
00C5290D00000001
> <PUBCHEM_MMFF94_ENERGY>
19.7805
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.33
> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410288112666384181
12423570 1 17844517816971922207
12524768 44 18411423881970333495
12897270 3 18410013221341703845
13380535 76 18409445933751109266
14325111 11 18410575067641712129
16945 1 18410575123439214309
17844478 74 18041288698970273945
193761 8 18050567335346268101
19973954 147 18267585702026066048
20201158 50 18335137600803780523
20645477 70 18339918226222955775
21040471 1 18338797922278295046
21501502 16 18339364037285178889
23235685 24 18336540620310966189
23402655 69 18340471293762408989
23552423 10 18262802847920070455
2748010 2 18337952264471146173
29004967 10 18334019397341032985
369184 2 16588015831553872016
5084963 1 18200872855469717714
528886 8 18339356482421653675
53812653 166 18199464535783218656
63268167 104 18413109467882169505
7364860 26 18271525308608570270
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.37
1.72
0.6
1.23
0.03
0
0.38
0
-0.6
0
0.02
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
470.034
> <PUBCHEM_SHAPE_VOLUME>
122.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$