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105
  -OEChem-03112022403D

16 15  0     0  0  0  0  0  0999 V2000
   -2.4921   -0.0226   -0.0049 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.6076   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.9989   -1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.9624    1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.0636   -0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -1.6629   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.4268   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.5890   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.3054    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -0.4474    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    0.3752    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    0.9227    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.9314   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.4305   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505    1.3776    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    0.0773   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
4
10
11
2
6
7
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.51
11 0.72
14 0.5
15 0.5
16 0.5
2 -0.55
3 -0.77
4 -0.77
5 -0.7
6 -0.57
7 -0.65
8 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 11 anion
4 1 3 4 5 anion

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000006900000001

> <PUBCHEM_MMFF94_ENERGY>
-19.3922

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894633673256714070
10857977 72 16660652859861766397
11062470 55 10809337849697611814
12932764 1 18041001695917018235
14325111 11 18410855486050933378
14390081 3 18260824899568873605
18186145 218 18413112753600722476
190213 19 17917711296699435236
21028194 46 18334576875516694494
3248919 1 18059850619509788359
8030462 33 17631722790608023491

> <PUBCHEM_SHAPE_MULTIPOLES>
189.14
6.19
1.3
0.81
0.01
0.03
0.01
-0.1
-0.02
-0.24
-0.01
0.63
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.389

> <PUBCHEM_SHAPE_VOLUME>
117.5

> <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:0xa2af7ccc>