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10880539
  -OEChem-10081923133D

27 27  0     1  0  0  0  0  0999 V2000
   -2.9442    0.1858   -0.0911 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.8633    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -2.6876   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -1.6303    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    1.1417   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.7590    0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.6800    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    0.2045   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    1.4175    0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -1.3929    0.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3114   -0.4597   -0.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1741   -0.8609   -0.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3471    0.6137    0.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1199    1.4329   -0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6577   -0.9070    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.4339   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.5016    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.0088   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.7097    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    1.5140   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.9088    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -1.9072    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -2.6004   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -2.5617    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.0595   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    2.7079    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081   -1.5084   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10880539

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.38
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.11
2 -0.56
23 0.4
24 0.4
25 0.4
26 0.4
27 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
6 2 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00A6061B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.632

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.166

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337953497021193591
10130415 120 18261670377019174898
10219947 1 18411135809950268850
10608611 8 18333728022749768925
10967382 1 18410858797454920400
10980938 120 18410295804567747818
11471102 20 18410007728521591925
12654215 9 18189321403561979868
12932764 1 17346873451503546299
13380535 76 18335704987179084219
14144814 61 18411983550658353065
14251717 144 18411131429036173759
14325111 11 18409732863225308121
15219456 202 18186516601223947863
15442244 35 18339365141075806929
15775835 57 18337677523950239247
16945 1 18340764935378940888
17844478 74 17895199891849202021
18186145 218 18334580105195074646
193761 8 17907015432595240570
200 152 18271515469102174527
20201158 50 18263360300500164075
20606313 2 18409727356913658838
20645477 70 18409724033142176679
21501502 16 18409733919887606705
21524375 3 18261957478265964418
21639500 275 18339066190072386693
2334 1 18411420587973049496
23402539 116 18201999902865941070
23402655 69 18412538804510460501
23463225 33 18336827490061947890
25 1 18408042918037568494
2748010 2 18193280908147587498
528886 8 18411135870148188042
53812653 166 18340205314457957152
63268167 104 18409729564537528536
7364860 26 18341613754224374456
77492 1 17775564234669465495
7832392 63 18126571115635220777
81228 2 17186148769905715099

> <PUBCHEM_SHAPE_MULTIPOLES>
265.59
5.81
2.27
0.81
3.27
0.12
0.18
0.25
0.1
-1.46
-0.14
0.45
0.05
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.931

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <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:0x9ccd9528>