6263
  -OEChem-04192418113D

 16 15  0     0  0  0  0  0  0999 V2000
    0.0042    0.2663   -0.4566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.5786    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.7364    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.7342    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -0.1868   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.1873   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.7576   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.7555    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.7548    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -1.7560   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.8321    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276   -0.1609   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.8127    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -0.1621   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.8314    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -0.8148    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6263

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.11
2 -0.5
3 0.19
4 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000187700000001

> <PUBCHEM_MMFF94_ENERGY>
-2.7769

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655576309543265407
16714656 1 18342459227057902862
23552333 60 17604141532893428506
23552449 11 18270672190205474529
29004967 10 18410858775911655114
5460574 1 10375872974048399351
5943 1 13889058941093272716

> <PUBCHEM_SHAPE_MULTIPOLES>
121.46
3.7
1.12
0.69
0
0.37
0.04
-0.71
0.18
0
-0.14
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
195.009

> <PUBCHEM_SHAPE_VOLUME>
85.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$