68374
-OEChem-09032120143D
18 19 0 0 0 0 0 0 0999 V2000
0.2082 -2.5333 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 0.3429 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -0.0160 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 1.2789 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 -1.0855 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 2.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 -0.1977 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 1.0697 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 -1.3877 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 1.3398 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 -1.0351 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 0.1960 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 2.2336 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 1.7649 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -0.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 -1.6444 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 -1.6443 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 -1.8789 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 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 9 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
68374
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.04
11 0.26
12 0.69
13 0.37
14 0.15
18 0.37
2 -0.57
3 0.05
4 -0.49
5 -0.49
6 -0.57
7 -0.24
8 0.29
9 0.71
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 3 6 10 cation
5 3 6 7 8 10 rings
6 4 5 7 8 9 12 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>
6
> <PUBCHEM_CONFORMER_ID>
00010B1600000001
> <PUBCHEM_MMFF94_ENERGY>
19.8397
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.672
> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410288082633391541
12423570 1 10327586872873927204
13380535 21 18120388789269139924
13380535 76 18268423723529088396
14325111 11 18410855503405083745
16945 1 18338797814656179815
193761 8 18050287269350802694
20645476 183 17823437026862115630
21040471 1 18194402414260850688
21501502 16 18194960966431388150
2334 1 18194683889348285679
23402655 69 18051111628948752117
23463225 33 18263361383005937634
23552423 10 18117841220822184836
23559900 14 18198358441121110772
241688 4 17546168497807271219
2748010 2 18337674242648024455
5084963 1 18202281394331573697
528886 8 18411132541358610067
> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
3.78
2.09
0.57
1.07
0.49
0
-0.15
0
-0.59
0
-0.03
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
469.879
> <PUBCHEM_SHAPE_VOLUME>
118.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$