67179
  -OEChem-09042107213D

 29 28  0     1  0  0  0  0  0999 V2000
    2.4666    1.2851   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.4499   -0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3524    0.3018   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.6947    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.2123    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.8880   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.8188   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -0.0998    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -0.2727   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    0.9860    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -1.4612    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    1.2911   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.0008   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -0.4201    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.6923    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    2.1857    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    0.6620    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.4296    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -1.4311   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -1.5786   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    1.3808   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.6485   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -0.5215    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -1.0772   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    0.6982    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.2312    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    1.9130    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -2.4268    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -0.9993    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
31
21
27
14
35
6
9
33
29
4
24
10
11
17
20
19
28
36
12
25
8
16
15
7
22
13
18
3
1
32
34
23
30
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.42
20 0.15
21 0.4
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001066B00000002

> <PUBCHEM_MMFF94_ENERGY>
16.5153

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411983529178183394
11062470 55 11312054353195186999
12162725 195 17918275350739085097
12932764 1 18059582450426111279
13296908 3 16298393478276887553
14144814 61 18201725054506855235
14251717 144 18336541621091645839
14325111 11 18334015025280772279
14344429 50 17918273177612305272
15775835 57 18343030986126463305
17802600 8 18272924995294903041
18186145 218 18334862705706450319
18511873 20 18337955588691482714
19107657 47 18114179709884250765
20279233 1 16009029514116129681
20339313 130 18041288685884795204
20559304 39 18060139829748869002
20645477 70 17967810531171654679
20715346 28 16660655089002397579
20871998 22 18191864518729553846
212847 35 18413110533218999913
23048698 100 18333452053746863457
23380061 81 17967820456803684965
23402539 116 17417517048119141453
23557571 272 15554445180687475475
3248919 1 18114459071410140675
522135 26 17967251987907030479
5374978 207 17917989503770581795
57812782 119 17847057770715693703
8030462 33 18343027730409156653

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.93
1.37
1.06
4.37
0.15
0.02
-0.88
-0.24
-0.79
-0.24
-0.42
0.26
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.237

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$