70699790
  -OEChem-04262423423D

 30 31  0     1  0  0  0  0  0999 V2000
    3.6375   -2.1170   -0.4706 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -0.3078    0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -1.2607    1.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    0.1207    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    0.2431   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    0.3189   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -1.1399    0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7496   -0.9380    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    0.4641   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.1814    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -0.4708   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.3972   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.2540    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.3983   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    0.1054    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    0.5408   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    1.3330   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716   -0.4398    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    0.1138    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -1.5178    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.8172    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    1.8014    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -1.1449   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    2.3391   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.9277    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.0193   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    0.3453   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.5527   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    2.2279   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0907   -0.9430    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699790

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
12
3
11
4
9
7
2
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.07
16 0.2
17 -0.15
18 0.66
19 0.42
2 -0.65
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
29 0.15
3 -0.57
30 0.5
4 -0.49
5 -0.03
6 0.03
7 0.62
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
6 5 7 8 12 15 17 rings
6 6 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0436CB0E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.959

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18262509403808782592
10354089 29 18342175570622693756
10366900 7 14706924047028485900
106641 1 17489305339228666147
11287383 113 17894631473832733133
12107183 9 17621604908309861409
12236239 1 18272650134488706760
12596602 18 17131831027452040315
12916748 109 17989211434442960212
13073987 5 18270962336874201648
13288520 33 17313104168507930405
13533116 47 13470419824551235988
13675066 3 18342450426843928173
13760787 5 18201994448183862605
1420 363 18410014333965099738
14341114 176 18341898463116371110
15048467 5 14117517662141382712
17492 89 18198625419464572630
17834072 33 18260269676256349620
17834076 25 14477242669234229541
17844677 252 17748830709105181861
19489759 90 15574710283683231653
200 152 18409163307617629241
20279233 1 16732988596161105576
20645477 56 12463570673583760817
20645477 70 18335137540806392910
21267235 1 18342181051069580772
23402539 116 17131824374394743933
23557571 272 16805598153441528149
23559900 14 18040995176599976017
26918003 58 18333732433633533833
3545911 37 18342173371551952494
465052 167 18271533078315139711
5104073 3 18199182893550404968
59682541 35 18340766056333841746
7495541 125 17240768414817907732

> <PUBCHEM_SHAPE_MULTIPOLES>
366.13
13.71
1.39
0.92
2.39
0.16
-0.09
2.13
2.55
-0.68
0.05
0.61
0.1
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.914

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$