79782
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1853   -0.0021    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.1192   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    0.5378   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.7319   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    1.6436   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.7498   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.1745    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    1.4620    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.9315   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -0.4022    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -1.3450    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    1.6396    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    0.8488   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    2.6518    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -1.6295   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    2.3272    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.9579   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.5524    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -1.8397   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -1.9155    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -1.2984    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79782

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.45
11 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 -0.57
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 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>
2

>  <PUBCHEM_CONFORMER_ID>
000137A600000003

>  <PUBCHEM_MMFF94_ENERGY>
34.4689

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343585148312844927
10857977 72 18411409601167131673
11062470 55 7997970171768156171
11543360 7 15791746220916150758
11769659 78 18408882919093454203
12032990 46 18411985723985729206
14325111 11 18410293605423276844
16945 1 18343014488982921548
18186145 218 11891344101535036014
193761 8 17762337320203709940
200 152 18059564807296376655
20201158 50 18334577945137884539
20645477 70 18337104661676775783
20871998 22 18200604579043708238
21501925 9 18411130359578592176
22959321 4 18339643472669336579
23463225 33 18410294692260856494
2748010 2 18338503179958183908
8809292 202 18114750433702637195

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.88
1.55
0.63
1.11
0.29
-0.01
-2.9
-0.23
-0.23
0.01
0.07
0
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.507

>  <PUBCHEM_SHAPE_VOLUME>
124.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
