446666
  -OEChem-04242409203D

 16 16  0     1  0  0  0  0  0999 V2000
   -0.7654   -1.0007   -0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    0.8828   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.1895    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    1.3217   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.1596   -0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6549    0.6322    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.6552    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.1509    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.8160   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    2.0813    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    0.3201   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.4146    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    1.2149    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -1.4712    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.5172   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.6994    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  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  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446666

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
16 0.5
2 -0.65
3 -0.57
5 0.34
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006D0CA00000001

> <PUBCHEM_MMFF94_ENERGY>
7.9325

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.438

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16756110509353958677
18185500 45 18266175209054200279
20096714 4 18272374135421127752
21040471 1 17915469293864563601
23552423 10 18261397728057923510
24536 1 17632011936190680932
29004967 10 17167866391159163529
369184 2 15791719828294527088
5084963 1 17488743342034992567

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.57
1.26
0.83
0.48
0.07
0.01
-0.02
0.46
-0.04
0.02
-0.1
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.024

> <PUBCHEM_SHAPE_VOLUME>
88.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$