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46173244
  -OEChem-10081917563D

16 15  0     0  0  0  0  0  0999 V2000
    2.8600    0.3936   -0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    0.7051   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -1.0164    0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -0.8140   -0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.0431    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -1.5416   -0.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    1.1665    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    1.2854    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.2058   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.0703    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    2.0476    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.8867    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    2.2585    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -2.2817   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -1.8212   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -1.0629   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46173244

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
20
14
9
4
17
10
18
12
3
21
16
5
11
13
19
2
7
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.15
10 0.71
11 0.15
12 0.37
13 0.15
14 0.37
15 0.37
16 0.4
2 -0.57
3 -0.57
4 -0.4
5 -0.54
6 -0.8
7 -0.04
8 -0.14
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
02C08C3C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.0272

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.348

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18186800275002432820
12932764 1 17749096795034384485
14128692 85 18410014376703919061
14325111 11 18410574028143484524
15310529 11 16660636311352690489
20201158 50 18412544284319141183
21293036 1 18113343037354361380
22485316 2 18343016683959032182
23552423 10 18261390121897662981

> <PUBCHEM_SHAPE_MULTIPOLES>
172.36
5.55
1.33
0.62
0.17
0.06
-0.02
1.63
0.8
-0.27
-0.04
0.11
0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.949

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa3d0c8f4>