61586
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.6190   -0.9987    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.4046   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.2321   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.3741    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    0.0700    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -0.6653    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    1.6974    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.3813    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.9420   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.9813    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -0.6684   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.5494   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -2.7279   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.2759    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    0.9393    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -1.6748    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    2.5167    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    3.0167   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -0.5424   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -1.5217   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    0.6421   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    0.4830   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    1.4795   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    2.1970   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -2.9761   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.8924    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -3.4138   -0.2478 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  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  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 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61586

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
20
17
11
5
12
14
18
13
15
16
8
4
7
10
19
2
6
3
22
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 0.28
13 0.28
16 0.15
17 0.15
18 0.15
2 -0.36
24 0.45
3 -0.53
4 -0.14
5 0.42
6 -0.15
7 -0.15
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000F09200000014

>  <PUBCHEM_MMFF94_ENERGY>
46.046

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17677612140848642867
12423570 1 14517757026997199049
12897270 3 18339079410008220693
12932764 1 17560807636438342937
14617773 55 18058742281608330977
15757776 16 18200870776763451862
16945 1 18340492265122370328
17834072 14 18191567688948958386
18186145 218 17749662979435627637
18619055 16 18341044147187630423
20201158 50 18335135397190022059
20645477 70 18411699868422250415
20871998 184 17404874643868119706
21501502 16 18268714909126551832
21947302 44 17895460505842649877
22802520 49 18040996207302332949
23114952 82 17968380048256094694
23388829 49 18341609257636260602
23419403 2 17181027438259799008
23552423 10 18337964389137371058
23557571 272 16878237475156378569
25 1 18333728035550222701
2748010 2 17762350505827447712
63268167 104 18412265059973638081
6338986 31 18122892145085665594
8030462 33 18059858380668575793
81228 2 17688588264960251242

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.79
2.22
1.01
2.35
0.66
-0.01
0.66
-1.69
-1.84
-0.03
0.73
-0.05
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.797

>  <PUBCHEM_SHAPE_VOLUME>
145.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
