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23615184
  -OEChem-10081916373D

18 18  0     1  0  0  0  0  0999 V2000
   -0.0901   -1.2689   -1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -1.1620    1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.5844   -0.5303 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3317   -0.8638    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -0.9376   -0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8388   -0.6220   -0.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5779    0.2074    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    0.8450   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.4676    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.7990   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.0491    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -1.8137    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.1219   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    1.1291   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    2.2811    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    2.8477   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -2.0693   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.0103    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23615184

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
11 1.05
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 -0.68
3 -0.9
4 -0.9
5 0.42
6 0.42
7 -0.39
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
016856D000000001

> <PUBCHEM_MMFF94_ENERGY>
16.6428

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411978104518457065
12423570 1 14713123359836442431
13024252 1 17895462653183795125
15076042 46 18265890268186471042
16945 1 18410569557224960737
18185500 45 17192054766575676199
20645464 45 17131535211679319714
20653085 51 12319465432087777282
20871998 184 18272647960971322735
21040471 1 18126842690406196364
23235685 24 18271242695122842657
23419403 2 14899100099692911751
23552423 10 18113899317033758922
241688 4 15966537401117658659
2748010 2 18128542556888950599
29004967 10 18114740554966210616
369184 2 17676202438055820169
5084963 1 18124022434554203056

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.37
1.62
1.02
1.38
0.34
-0.1
-0.08
0.57
-0.62
-0.06
0.07
-0.45
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.457

> <PUBCHEM_SHAPE_VOLUME>
114.6

> <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:0xa0895a1c>