6435866
 OpenBabel05082101313D

 18 17  0  0  1  0  0  0  0  0999 V2000
   -1.2700   -1.6008    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -0.2142   -1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    0.6309    0.6618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5929    1.9848   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.1579    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.4011   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -0.0435   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -0.5139   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    0.7307    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    1.9364   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.3600    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.7268    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.0212    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.1290   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -1.4586   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.2246   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -0.6725    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -2.2839    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  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
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435866

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
13 0.15
14 0.15
18 0.5
2 -0.57
3 0.2
5 -0.29
6 0.66
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 hydrophobe
1 8 hydrophobe
3 1 2 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062341A00000006

>  <PUBCHEM_MMFF94_ENERGY>
7.5826

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18125438614473998216
12897270 3 18409453604768135996
14390081 3 14057007143655776406
16714656 1 18338804411699741705
20653085 51 16298670494993129852
20711978 78 17620754316123365255
21040471 1 17907571428722511128
23552423 10 18333739030698006090
29004967 10 18198906005371957992

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.24
1.48
0.9
2.76
0.43
-0.03
-0.91
-0.81
-0.78
0.1
-0.17
-0.05
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.958

>  <PUBCHEM_SHAPE_VOLUME>
96.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
