Showing structure for FDB011115 (6-Methylquinoline)

7059
  -OEChem-09042105103D

20 21  0     0  0  0  0  0  0999 V2000
    1.7510    1.2570    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.6258   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -0.2211   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -1.1075   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    1.6259   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    1.1472   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.4956   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.7371    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.3835    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.1798    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    2.7023    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.8569    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -2.5736   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -0.9246    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.0217   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -1.6691   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.8372    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7059

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
19 0.15
20 0.15
3 0.31
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 8 10 11 rings
6 2 3 4 5 6 7 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>
00001B9300000001

> <PUBCHEM_MMFF94_ENERGY>
31.4133

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342178894764064903
10857977 72 18411408510192522115
11206711 2 18335704888399825629
11471102 20 18410288125477316127
12032990 46 18410018749212832355
12897270 3 18409729551641953679
12932764 1 17275094033501296116
14325111 11 18410573972287869121
16945 1 18410856585435973604
17844478 74 18113345210607800073
193761 8 17762055441505458631
19973954 147 18339362946442496468
20201158 50 18407759248427794435
20645477 70 18411412900319622327
21040471 1 18410574006979728480
21501502 16 18338238154573932216
21501925 9 18336814325960903002
23402655 69 18267848529167544149
23463225 33 18408886221965424854
23552423 10 18261115132026033774
23559900 14 17334215629423446998
241688 4 18263645069558490008
2748010 2 18338795589768175157
369184 2 18410572851327570809
5084963 1 18271806800205779714
528886 8 18339637948877176906

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.46
1.66
0.61
1.05
0.2
0
-0.89
0
-0.09
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.706

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI