8262
  -OEChem-04262404393D

 29 28  0     0  0  0  0  0  0999 V2000
   -1.4947   -0.3774   -0.0045 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -0.3774   -0.0045 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -1.0900   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -1.1154    1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -1.0900   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.1153    1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7063   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5808    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.5855   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    0.7104    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.7104    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.0639    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -0.0639    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.2344    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.2344    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.9749    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    2.2385   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    2.2386   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.9834   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    1.3287    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.3481   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.3482   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.3286    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.6226    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.6952   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -0.7136    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    0.6227    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.7136    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.6951   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8262

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.09
10 0.11
11 0.11
2 1.09
3 -0.65
4 -0.65
5 -0.65
6 -0.65
7 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000204600000001

> <PUBCHEM_MMFF94_ENERGY>
9.4741

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.411

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17704075105127820565
11062470 55 18409730664043848937
11132069 177 18131061667246527648
12423570 1 14158401159326256364
14115302 16 17313396637757101534
14993402 34 17775001293348215821
15775835 57 18410570686616762699
16945 1 17749934640122026792
18175812 5 18411418453495570740
20201158 50 18412266124993684562
21028194 46 9079114466328678755
23402539 116 18041268915839127997
23526114 1 17771898604341449872
528886 8 17894627080123381008

> <PUBCHEM_SHAPE_MULTIPOLES>
251.76
5.85
1.44
1.23
0
0.27
-0.01
-0.42
0.04
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.958

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$