21364048
-OEChem-12282221173D
21 22 0 0 0 0 0 0 0999 V2000
1.3448 -1.1053 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -1.1548 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 0.8750 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 -0.5027 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 -0.1477 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 1.0885 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 1.6919 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 -0.3193 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 1.0682 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -0.5157 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 -0.9781 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 2.0422 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 -2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 2.7743 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 1.6676 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 -1.1058 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0021 -1.1072 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 0.3744 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0333 -0.6917 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 -2.0689 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 -0.6880 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 8 2 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 11 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>
21364048
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.18
11 0.14
12 0.15
13 0.27
14 0.15
15 0.15
2 -0.57
4 0.11
5 -0.33
6 -0.15
7 -0.15
8 0.17
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 4 7 8 9 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>
0145FD5000000001
> <PUBCHEM_MMFF94_ENERGY>
17.2598
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.484
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340475733729814624
11206711 2 18335419041178153597
12032990 46 18410580608033511923
12897270 3 18409445881995041997
12932764 1 17203315702927579814
14128692 85 18410578409004884292
14325111 11 18410856538523850592
16945 1 18410575076104838308
193761 8 17833548994657742063
20201158 50 18409448089703411431
20871998 184 18202282476768808087
21040471 1 18122626050460448004
21501925 9 18337662096701966640
23402539 116 18342727529491275191
23402655 69 18195508317755161733
23463225 33 18263079929651736946
23552423 10 18260269650475853260
23559900 14 18198338456442511870
2748010 2 18338793536826743477
369184 2 15195280906754002852
5084963 1 18341895194656626496
528886 8 18339073792153957473
7364860 26 18269838790889525036
8809292 202 18187651365769736043
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.01
1.5
0.6
1.07
0.35
0
-1.62
0
-0.44
0
0
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
470.892
> <PUBCHEM_SHAPE_VOLUME>
118.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$