20046
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -1.0826    0.0922    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -0.7766   -0.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4870   -0.0287    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7097    0.2557   -0.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4613    1.3627   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.6313   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.1347   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.6557    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.1572    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -0.7175   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    0.8140    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -0.9551   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.1476   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    2.1368    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.3790   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.1204   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    2.3656   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -2.6198   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -2.0688    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.8016   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -1.6275    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -0.0273    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -0.7951   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    0.6330    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.7599   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.3676   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -0.6984    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.7189    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.4425    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  1  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  6  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20046

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
24 0.4
28 0.15
29 0.15
3 0.28
4 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00004E4E0000000E

>  <PUBCHEM_MMFF94_ENERGY>
36.4195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336552693790972455
10857977 72 18334851744770439337
12138202 97 17679290880608930989
12423570 1 12529079528826622061
13024252 1 15864346922147757172
14993402 34 18335145344307984231
15219459 52 18190747637689257879
15775835 57 18342741788687654626
16945 1 17845641668121017461
18185500 45 17759523661173764886
20645464 45 18130488796055711746
21040471 1 18411983589165255294
21501502 16 17975409114328468231
241688 4 18338513144266154914
2748010 2 18337103484386063044
29004967 10 18113617931987584816
369184 2 17346309418843891304
5084963 1 18272093798520962926
68250623 7 17608077681156938123

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.37
1.67
1.12
0.53
0.31
-0.31
0.52
-0.39
-0.16
0.28
0.13
-0.22
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.395

>  <PUBCHEM_SHAPE_VOLUME>
134.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
