62484
  DSViewer          3D                             0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.7206   -1.6401   -0.2659 O   0  0  0  0  0  0  0  0  0  1
   -1.5095   -0.7268    0.8769 O   0  0  0  0  0  0  0  0  0  2
    0.2758   -0.3684   -0.7088 C   0  0  2  0  0  0  0  0  0  3
    1.3875    0.6586   -0.4917 C   0  0  0  0  0  0  0  0  0  4
   -1.0170   -0.0025    0.0117 C   0  0  0  0  0  0  0  0  0  5
    1.8270    0.7895    0.9621 C   0  0  0  0  0  0  0  0  0  6
   -1.6844    1.2897   -0.3843 C   0  0  0  0  0  0  0  0  0  7
    0.0537   -0.4487   -1.7789 H   0  0  0  0  0  0  0  0  0  8
    1.0786    1.6418   -0.8634 H   0  0  0  0  0  0  0  0  0  9
    2.2645    0.3550   -1.0769 H   0  0  0  0  0  0  0  0  0 10
    1.0043    1.1293    1.5986 H   0  0  0  0  0  0  0  0  0 11
    2.6367    1.5218    1.0433 H   0  0  0  0  0  0  0  0  0 12
    2.1970   -0.1625    1.3550 H   0  0  0  0  0  0  0  0  0 13
   -1.1312    2.1359    0.0290 H   0  0  0  0  0  0  0  0  0 14
   -1.7312    1.3631   -1.4737 H   0  0  0  0  0  0  0  0  0 15
   -2.7061    1.3075    0.0058 H   0  0  0  0  0  0  0  0  0 16
    0.0481   -2.2926   -0.5262 H   0  0  0  0  0  0  0  0  0 17
  1  3  1  0  0  0
  1 17  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62484

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
17 0.4
2 -0.57
3 0.34
5 0.45
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000F41400000005

> <PUBCHEM_MMFF94_ENERGY>
1.2608

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16100725206143772166
16714656 1 17977124653199977228
20096714 4 16916519141230214704
21040471 1 18116156579972076173
24536 1 18113904844508891461
5084963 1 17987521566411586172
5943 1 8443085549997985127

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.33
1.38
0.96
0.04
0.24
-0.11
-0.8
-0.41
-0.03
0.06
0.12
-0.03
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.022

> <PUBCHEM_SHAPE_VOLUME>
85.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
