439279
  -OEChem-09032121153D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.8430    0.1978   -0.4044 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -0.6691    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    2.1755   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.6036   -0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.6197   -1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    1.8221    1.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -3.3593    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    1.1869    0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.2367    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.2091   -1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.2378   -0.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1816   -0.1695   -0.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6270    1.6671    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0060   -1.1387   -0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710    0.6151    0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4820   -2.5220    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.2666   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.1443    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    2.6372    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.2564   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.8725    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.4718    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -2.9756   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    2.0589    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -1.3927   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    2.5816    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -4.2311    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    1.1694    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -1.7492    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439279

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.68
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006B3EF00000001

> <PUBCHEM_MMFF94_ENERGY>
4.5477

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.11

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18334577949242811294
12138202 97 18046629185670255020
12423570 1 14884534078996543898
12716301 132 17835229430898652344
14817 1 14801005623358394984
15001771 113 17762057640486503274
15852999 172 18127121112077923608
16945 1 18263084331502429556
18186145 218 18335991929717637132
20645477 70 18201993335781805111
20820808 20 18409173233292493944
21160774 45 17830734618753536311
22112679 90 17693107266493260762
2255824 54 18410854347831956525
22802520 49 17751358383184221157
23388829 49 17977384932761261634
23402539 116 18199197200508818030
23419403 2 15025220929392247837
23552423 10 18411700946184455609
25 1 18261684700407955245
257057 1 17615392672066532482
2748010 2 18263371458634963770
2871803 45 18266453403277816495
3060560 45 18188198888062960613
4175511 335 18261388897462855487
6338986 31 17761479305812898323
7364860 26 18339632348224031139
8030462 33 18201430402955842605
81228 2 17113811895582500131

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
4.84
2.71
1.19
4.34
1.79
-0.05
-0.76
-1.74
-1.8
0.67
0.12
-0.32
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.294

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$