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189062
  -OEChem-10012103573D

26 26  0     1  0  0  0  0  0999 V2000
   -1.1613   -0.5902    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -2.0984   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.6382    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3813    0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    1.6735    1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    0.8454    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.9268   -0.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445   -1.0150    0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9610    0.2215   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    0.0949   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    1.1773   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.0521   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4138    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.5922    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.6933    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -1.6923   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -1.9176   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -1.2468    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.0419   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    2.0679   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.7680   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.9422   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -2.6403   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -1.6849   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.5469    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    2.5187    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189062

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.29
11 -0.15
12 -0.15
13 0.71
14 0.09
15 0.71
16 -0.3
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.5
26 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 0.42
8 0.42
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 4 13 anion
3 5 6 15 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0002E28600000001

> <PUBCHEM_MMFF94_ENERGY>
42.159

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.875

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17313107432029266236
11132069 177 18260264157175895013
11471102 22 17168141269277175692
12138202 97 15554162665943505613
12251169 10 17968096451370444720
12382932 28 18334857212158305617
12696612 119 17967256420281469196
13296909 8 18341610460179377319
13583140 156 16916772011894019754
14178342 30 18187652418200286275
15209294 21 18340198708919685672
15375462 478 18338796835614743567
15775835 57 17775567537388526849
16945 1 18334584550496762591
18186145 218 13110969738182986834
200 152 18265602359787068823
20281407 28 16298380271210312866
20388701 513 17749947760978279613
23382010 3 12319446727779438058
23402539 116 18201993348893520981
23402655 69 11527686179524454482
23557571 272 17560814276732049727
23559900 14 18059017181190668598
25 1 13182754666185218006
2748010 2 17679569052645164158
3060560 45 14333120858435068944
4175511 318 16558746862198002688
568465 68 15285367214338090832
7364860 26 17987245438616801462
81228 2 16589703444500576157

> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
6.51
1.69
1.28
1.12
0.27
-0.26
-1.01
2.73
0.12
-0.15
-0.31
-0.32
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.617

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <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:0x9a81ca64>