6422476
 OpenBabel05082101313D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.2220   -0.2344    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.1640   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.2439    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.1618    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.3206   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.2976   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -1.4185   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    0.8448   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -1.3970    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.8664   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -0.2547    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    0.9656    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    0.1528   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    1.6707    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    1.9645    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.3682    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -0.6686    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -1.3356   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    0.3053   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -2.3175    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.7230   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -2.2737    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    1.7852   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    1.1757   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    1.8114    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    0.8054    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6422476

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 0.08
12 0.28
13 0.1
14 0.1
15 0.1
16 0.1
17 0.1
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.2
4 -0.2
5 0.24
6 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0061FFCC00000004

>  <PUBCHEM_MMFF94_ENERGY>
48.2114

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17167867473701977349
10857977 72 18333736835727053359
11031198 65 16917354766009727468
11543360 7 16271916104725433541
11769659 78 13984664788869876081
12119455 92 17775278340028950238
12251169 10 18260823830380551168
12897270 3 10447931710911384568
12932764 1 16588024653490531926
13538477 17 17386296500862672854
13571099 52 17489577996083402778
15775835 57 18333730234525823952
16945 1 18113897173607669055
17846911 113 18411132520179354529
18186145 218 17561095669803629943
20281407 28 11458423526948586889
20645464 45 18343863329112995086
20653085 51 15912760717126697952
21293036 1 11599999959861019371
22445834 79 17168131317938015522
2748010 2 17826233991211620159
369184 2 18261659463406996734
53812653 166 18411421678731147377
7364860 26 18126004858267110383

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.7
1.31
1.1
2.45
0.14
0.02
-1.67
1.61
0.2
0.09
-0.69
-0.06
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.18

>  <PUBCHEM_SHAPE_VOLUME>
138.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
