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68841
  -OEChem-09232115453D

19 18  0     1  0  0  0  0  0999 V2000
    2.2312    0.1578   -0.0234 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.1779    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -0.0787   -1.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.2660    0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    1.6617    0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.3451    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    0.7321   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.7430    0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.6836    0.5145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1492   -0.9147    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    0.6115   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.6154    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -0.9887   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -1.8431    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.8118   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.5520    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.0654   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.4846    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    2.5038    0.4206 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  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68841

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.28
11 0.66
15 0.36
16 0.36
17 0.5
18 0.5
19 0.5
2 -0.55
3 -0.77
4 -0.77
5 -0.65
6 -0.7
7 -0.57
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 5 7 11 anion
4 1 3 4 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010CE900000001

> <PUBCHEM_MMFF94_ENERGY>
-21.8947

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18343585156918551765
12932741 1 18272660051436136214
12932764 1 18335713749033492386
14325111 11 18408318895514234034
14390081 3 18411136943779352600
15310529 11 18343018938569098570
15775835 57 18114183020892839268
19973954 147 18341617031258067032
20653085 51 17488193599343623897
21028194 46 18187927231571372567
23552423 10 17967814937813245474
3248919 1 17703792500627426178
369184 2 18409166623374443435
5084963 1 17894912923076563323
8030462 33 18260274078729839526

> <PUBCHEM_SHAPE_MULTIPOLES>
190.03
4.98
1.52
0.99
1.56
0.06
0.35
-0.52
0.25
-0.53
-0.28
0.18
-0.13
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.389

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x63c0388>