11461
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7112   -0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -1.9039   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.0235    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.1270    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.5547    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    1.5531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    1.5217   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    2.2348   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.5521    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -1.9923    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -1.6371    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    2.1272   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    2.0583   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    3.3208   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -2.3663   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -2.3660    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -2.3800    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -2.3736   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11461

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002CC500000002

>  <PUBCHEM_MMFF94_ENERGY>
39.2637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18410300215646860428
161256 15 18409444804048272220
16945 1 18338516455575300197
17990270 104 18265050421517591563
193761 8 18410855417463975044
20201158 50 18408318912625674258
20645477 70 18265606775055900231
20711985 365 18264769844299750596
20871998 184 17984977099089488878
20871998 22 18341900645234005550
21040471 1 17257935321421680900
23552423 10 18263930014926557605
241688 4 18337110047233494696
2748010 2 18049160273974124556
29004967 10 18265051512449899257
7364860 26 18270399524338836040

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.91
2.27
0.59
0.53
0.31
0
-2.18
0
-0.57
0
-0.02
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.273

>  <PUBCHEM_SHAPE_VOLUME>
119

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
