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439263
  -OEChem-09042107083D

31 31  0     1  0  0  0  0  0999 V2000
    0.0680    1.5991   -1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.2042    0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0007    1.1442    0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0049   -1.3117   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -0.0818   -0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4666    1.0277    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -1.4205   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.1111   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.2085    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.0106    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.4438    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.4783    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.9124    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -2.2904   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -1.1248   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    0.1886   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.9825    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.8314    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -2.1838   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.7669    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.1107   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.7370    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -0.9775   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.4802    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    0.9184    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.9827    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    2.0024    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -1.8178    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -1.3358   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -2.2095   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.9296   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439263

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
31 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006B3DF00000001

> <PUBCHEM_MMFF94_ENERGY>
20.112

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411140233993242155
10857977 72 18334571369189286169
12032990 46 18409455764904992947
12524768 44 18411981360246267422
14325111 11 18342739602533398857
14993402 34 18335708255706842077
15219459 52 18188219795947945887
15775835 57 18130791195554003746
161256 15 18336825299707683150
16945 1 18340766039159233672
193761 8 17548694540141739707
207724 885 18333735732010226451
23235685 24 18342172280519482995
23402655 69 18198043791753422861
23463225 33 18410857620581406546
23552423 10 18191870234702861678
2748010 2 18266175037239697333
29004967 10 17748827435938752992
369184 2 18131628980438283282
5084963 1 18261396577148872490
7364860 26 18202283602693849994

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.77
1.65
0.81
0.51
0.08
-0.1
0.56
0.78
-0.43
-0.13
-0.01
-0.19
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.937

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa9accde0>