ECMDB: Showing structure for #

17
  -OEChem-09042100283D

19 19  0     1  0  0  0  0  0999 V2000
    3.5177   -0.1791   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -1.8572    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -0.8671    1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.8606   -0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -0.5684   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.1813   -0.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590    1.4792    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    2.2380    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    0.1467   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.6173   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7440   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.5860   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.3744   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    2.1042   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.2896    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    3.3136    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    2.1298   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -0.7709    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3524    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.14
11 0.66
12 0.72
16 0.15
17 0.15
18 0.5
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.7
6 0.31
7 0.14
8 -0.29
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 2 11 anion
3 3 4 12 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000001100000001

> <PUBCHEM_MMFF94_ENERGY>
20.9278

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.719

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342446024518228672
14128692 85 18342460360929314500
161256 15 18342450486957964288
16945 1 18338236097316375828
20201158 50 18260545645032382131
20645477 70 18198898305060527791
20653085 51 9799113206438086206
20711985 344 18042389262622814685
20871998 184 18129381492745454645
20871998 22 18200607924759869830
23552423 10 18334580148208252460
2748010 2 18340760481646048308
3312278 4 18334017159594564802
81228 2 18193841439971598529

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.38
1.93
0.81
0.36
0.84
0.07
-2.27
-0.12
0.19
0.24
-0.4
-0.14
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.359

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb2c66be8>