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95308
  -OEChem-10081919473D

20 19  0     0  0  0  0  0  0999 V2000
   -1.3823   -0.6889    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.3156   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.8958   -0.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -0.0660    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -0.1948   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.1747   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.6925   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.1272   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.2699    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.6097    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.9753    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    0.2424   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    0.3582   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.2207   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -1.7527   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.8805   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    1.6005    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    1.4844    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -1.8858   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336   -0.4286   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  3  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 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
M  END
> <PUBCHEM_COMPOUND_CID>
95308

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
8
9
6
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
15 0.15
19 0.4
2 -0.57
20 0.4
3 -0.9
4 0.28
5 -0.04
7 -0.14
8 0.71
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0001744C00000003

> <PUBCHEM_MMFF94_ENERGY>
18.9491

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341897411081193287
10857977 72 18114744944343665881
11062470 55 17967532376367609599
12897270 3 18334295353089712678
12932764 1 17530960297980188091
14325111 11 18341895220642584523
14390081 3 18411418431830895233
20201158 50 18408886209064971578
29004967 10 18187935009625283497
3248919 1 17060347326717044951
5084963 1 18202563951856262346

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
5.32
1.12
0.72
1.55
0.28
-0.01
-0.62
0.31
-0.64
0.02
0.32
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.773

> <PUBCHEM_SHAPE_VOLUME>
105.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x74764cc8>