11030188
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.8117    1.1726   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -2.0761   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    0.2067    0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9983    1.4720    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4744    1.4217   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.0396    0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1688   -1.0733   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.0608   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.1888    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -0.0152    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -1.3068    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.0309   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.2833    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    1.6711   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    2.2025    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.1301    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -0.9408   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -2.0519   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.3554    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    1.1962    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.3082    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -2.0909   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -1.6401    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.2017    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    0.9488   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    1.9888   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 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>
11030188

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 -0.28
11 0.14
12 -0.3
13 0.1
2 -0.57
25 0.15
26 0.15
3 0.05
4 -0.05
5 0.09
6 0.14
7 0.51
8 0.06
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00A84EAC00000003

>  <PUBCHEM_MMFF94_ENERGY>
24.4179

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412256251185650568
12382932 28 18413102849131818689
12932764 1 17703792543872491637
14325111 11 18409448124131656649
15219456 202 18410294675302500835
15775835 57 17775278374467790077
161256 15 18199188386982497854
16945 1 18342459274239168009
17990270 104 18408046212367233243
19973954 147 18408891711308285981
20201158 50 18409163290558910435
20645477 70 18341328912584355519
21040471 1 18268994369884575604
21501502 16 18261115213989121485
21501925 9 18335693975051527995
230 275 18060420239547362032
23402539 116 18189314854512411149
23402655 69 18270102519404176133
23463225 33 18334853943851749744
23552423 10 18261399914275300859
241688 4 17905335030851174112
2748010 2 18268994189327098839
3248919 1 18334855022136460789
5084963 1 18412833477277950443
528886 8 18412256229584200505
53812653 166 18201714072101575200
63268167 104 18342742892536337457
8030462 33 18059862731497002105

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.8
1.77
0.81
2
0.31
0.03
0.25
0.68
-0.17
-0.19
-0.2
-0.02
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.075

>  <PUBCHEM_SHAPE_VOLUME>
136.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
