80455
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.7306    0.9098    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.0337   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    1.1171   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.3313   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -0.4563    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.0161   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.8944   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.1500    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    0.1250    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    2.1869   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.9262   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.1118    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.4659    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.8427   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -1.8246   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -0.1406   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -1.0987   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -2.0628    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.5321    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80455

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
5
4
9
2
6
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
14 0.15
18 0.15
19 0.15
2 -0.28
3 0.46
4 -0.04
5 0.28
6 -0.15
8 -0.15
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00013A470000000A

>  <PUBCHEM_MMFF94_ENERGY>
20.492

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127052538196408
12897270 3 18335419088464868063
18185500 45 18268710678799822279
20201158 50 18187358852842891491
21040471 1 18410579521823231606
23552423 10 18187370878577091070
29004967 10 18113904870210123304
5084963 1 18342173366961599090

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.9
1.31
0.76
0.56
0.01
-0.01
-0.83
-0.07
-0.02
0.07
0.31
-0.02
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.619

>  <PUBCHEM_SHAPE_VOLUME>
103.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
