520682
  -OEChem-04192411113D

 19 18  0     0  0  0  0  0  0999 V2000
   -1.2769    1.6777   -0.3035 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.1129   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -0.0955   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -0.4221   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.3879    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -0.9275   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    0.2682    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.2010   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.5066   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    0.2481    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.2397    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -1.4296    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.9996   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -0.7225   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -0.7344   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.3567    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.0272    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    2.1834    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.3398    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520682

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
2
9
4
3
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
18 0.18
19 0.4
2 -0.68
3 0.23
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0007F1EA00000001

> <PUBCHEM_MMFF94_ENERGY>
14.5391

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14303889929715232147
16714656 1 18343294877527903365
21040471 1 18052527781774409661
23552449 1 18342449339916807724
24536 1 17676777512854781974
29004967 10 18266174122638587891
3248919 1 17676206866810563582
5084963 1 17988640830725753718
5943 1 12203233197836472697

> <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.02
1.28
1.1
2.66
0.64
0.34
-0.08
-0.39
-0.81
-0.13
-0.46
-0.27
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.296

> <PUBCHEM_SHAPE_VOLUME>
97.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$