74162
  -OEChem-04192412013D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.0146   -0.7744    0.2979 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    0.5161    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.2069    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.6454    1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.5396   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    0.3553    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.6944   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.2635   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.7061    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    0.0163   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    1.1416    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.3110    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    1.5775   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -0.1618   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.3358   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.2027   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    1.6193    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    2.1391    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.4155   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.5574   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    0.0142   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -1.0188   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    1.8632   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    1.6035    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.2851    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -2.2276    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
18
22
6
19
16
2
10
14
5
17
9
20
11
4
13
8
15
12
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
2 -0.55
26 0.5
3 -0.55
4 -0.77
5 -0.7
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
3 6 8 9 hydrophobe
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000121B200000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1361

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16009326318253242665
12897270 3 16056879156202841296
12932764 1 18040432166121113695
14325111 11 18202002144163837477
14390081 3 18408322176943276521
15775835 57 18409444791031365132
170605 34 18411421674610260025
18186145 218 18411700976133253740
20201158 50 11959728261331316069
20361792 2 11671784896347787553
20645464 45 18261393411842546840
20653085 51 18201166515294968716
20828058 19 7853581192570480665
21028194 46 17676202468136344088
230 275 17676484999685500652
23235685 24 18259991457002129189
29004967 10 11743835876225763350
5084963 1 18187374258594910327
81228 2 17463142575239837298
9939556 21 17489588922285070661

> <PUBCHEM_SHAPE_MULTIPOLES>
206.75
5.15
1.53
1.3
0.61
0.03
0.02
2.87
0.83
-0.48
-0.2
0.15
-0.51
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.716

> <PUBCHEM_SHAPE_VOLUME>
136.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$