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648
  -OEChem-09032119363D

17 17  0     1  0  0  0  0  0999 V2000
    3.0312   -0.0906    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.4856   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    2.0383   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.6333   -1.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.2152    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -0.2070   -0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.1452    0.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1865   -1.2197    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -1.3809   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    1.0854    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.2664   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.3489    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.3648    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -2.0169    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    2.1377    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.3057   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.0197   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.69
11 0.66
15 0.37
16 0.37
17 0.5
2 -0.57
3 -0.57
4 -0.57
5 -0.73
6 -0.49
7 0.36
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 1 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000028800000001

> <PUBCHEM_MMFF94_ENERGY>
20.5499

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.694

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977666403110253839
10702982 57 18261672562930609974
12138202 97 18343586209570629036
12423570 1 12625797991522146186
12716758 59 18343298137450317986
13024252 1 17313678173032042522
16945 1 18411411838887193298
18185500 45 18187354450279581186
20653085 51 18115327591354820548
21040471 1 18267573633231170633
241688 4 15745849994348475595
29004967 10 16414929650563590954
4369600 1 17701240448219303233
5084963 1 17458343060971134348
528862 383 17900540069137412555

> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
2.76
2
0.98
1.5
0.55
0.04
-0.53
0.47
-1.54
0.13
0.27
0
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.524

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xaba1637c>