68400587
  -OEChem-05062404323D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.6047    0.3471   -0.0348 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.6841   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.8100    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    0.5395   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -0.3768    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.7275   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.1898    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -0.6097    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.5690    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.6796    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    2.5174    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -1.0297   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.8313    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -0.8483   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    1.0129    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    0.1731   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.7201    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.4253   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    2.3934   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.4005    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -2.6052    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    2.8576    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    3.4016   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    1.9308    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -1.8282   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    1.4939    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -1.5010   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    1.8073    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 17  3  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68400587

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 0.48
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.56
4 0.17
5 0.31
6 0.14
8 0.07
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
6 2 4 5 8 9 10 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0413B5CB00000001

> <PUBCHEM_MMFF94_ENERGY>
41.3873

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18260831492718063406
12236239 1 18343581824388030855
12403259 415 17894342285205665573
13140716 1 18188207723380608362
13760787 5 18342455959220585501
13862211 1 18261108514199355794
15196674 1 18338516447196141343
15342168 16 17824269408445564957
15536298 74 18341612650644522092
15848702 151 18271811155730262718
16945 1 18187079529824079282
17802600 8 18408321060125282932
17834072 33 18341330076161497647
18186145 218 18114174263417495590
19050596 39 18413390942821885315
19422 9 18343864445941752679
200 152 18412541003333197159
20279233 1 16370733591090139067
20612939 158 18334017211514188660
20645477 70 18410575084673992519
21033648 29 17095510803832219405
21267235 1 18412553097887438059
2255824 54 18334577940948425082
22854114 111 18335704957061383529
23402539 116 17704062976525220845
23402655 69 18336824187284760413
23557571 272 16486979449167350816
23558518 356 17753050789504577810
23559900 14 18202279243122579746
26918003 58 18040721355318004763
2748010 2 17971770001945936066
29717793 49 18060416898442523365
474 4 18188773975668202628
5104073 3 18337111262830299435
57096353 35 18271239547122344087
633830 44 18335416902200095887
67856867 119 18200586029412486976
7364860 26 18413953888759907620
77492 1 18343300358043452823
84936 182 18200029689413851408
9971528 1 18342175536611179966
9981440 41 17548126084272932440
9999458 23 17749111106208358302

> <PUBCHEM_SHAPE_MULTIPOLES>
332.62
9.73
1.86
0.84
3.47
0.67
0.02
0.98
0.24
-1.91
-0.13
0.21
0.05
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.9

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$