11406
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.2837   -1.1662   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    0.7916   -1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.0018   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    1.2363   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -1.1775   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -0.0556   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    1.2915    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -1.1222    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.1124    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -1.0559   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.0261    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.1178    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    2.1647   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.1537   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    2.2526    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -2.0402    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.1554    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.8884   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   -2.0125    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.0920    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946    1.8685    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    1.2820   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11406

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.42
11 -0.29
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.09
4 -0.15
5 -0.15
6 0.63
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00002C8E00000005

>  <PUBCHEM_MMFF94_ENERGY>
32.3649

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18410295783119304913
10857977 72 17240201049368924831
11769659 78 11819267892845096721
12162725 195 18131072632255771409
12251169 10 18410015455004331059
12346645 44 18196656404840283224
12382932 28 18412827996978828075
12696612 119 18335704974410096972
12932764 1 18041272206000575182
13705890 14 11386364855105950352
14144814 61 18413108381044459899
14350558 41 13551181191236628888
14445660 50 18409172142312401721
15501101 241 18187363250915503724
15775835 57 17988931080220586097
16945 1 18041550447051417950
17834069 15 18410295774666591505
17844478 74 17822008692253100140
201361 129 18341619251951299024
20279233 1 17167852089034222931
20281407 28 17385442115755597467
20361792 2 15430038794300271439
20711983 171 17846503638272089425
23402539 116 17989198258042179783
2748010 2 18117822340399217966
3248919 1 18060412529944039215
81228 2 16444171042029580853

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.09
1.45
0.97
1.96
0.03
0.13
0.82
-2.1
-0.19
-0.05
0.42
0.14
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.637

>  <PUBCHEM_SHAPE_VOLUME>
135.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
