119847
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -1.3877    1.7407    0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    0.4256   -0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3402   -0.4463    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.1446   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.1484    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.4914    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    0.2466    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -0.9733   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.9983    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.2063    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    1.2864   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    0.5220   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -0.5190    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.4544   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    1.2367    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.3159    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.0239    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -0.2958    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    2.2685   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.2598   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -1.3848   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -2.3383    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -2.4237    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -2.4265   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218   -0.2241    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.7161   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    1.7580   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  3  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119847

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.3
15 0.15
19 0.4
2 0.42
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.28
5 -0.29
6 -0.14
7 0.14
8 -0.3
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 9 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001D42700000009

>  <PUBCHEM_MMFF94_ENERGY>
20.8409

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 16917075468254316929
124424 183 11600013136709952706
12932764 1 17917419913212086848
13380535 76 18260265283022017442
14144814 61 18060132128851538187
14325111 11 18336826403160811378
14445660 50 18201727240861408931
15310529 11 18341889654206752390
15775835 57 18201722846698622587
170605 34 17967814959757132058
18186145 218 17023184877269722066
18511873 20 9079121063598905692
190213 19 15195569017523744738
19050596 39 18412260623298801698
19422 9 18130787841142639823
20279233 1 16805319985616093259
20281407 28 18130780162052065107
20281475 54 18201996620983769783
20645477 56 15140950722038430823
20645477 70 18262788563070308455
20711983 171 18130227060210902533
21499 59 18188209922356137630
22169311 21 16153702111447834186
23402539 116 18336537274889982980
23402655 69 18410572855744169404
23552423 10 18264766550012595634
25610 137 18334299777111788457
3248919 1 18114458985494925186
57096353 35 18412541050229593870
57812782 119 14851604396944249659
58051976 378 18411979178650853046
581208 293 18408597063656419914

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.39
1.49
0.91
0.4
0.24
0.07
-0.6
0.62
0.86
0.03
-0.61
0.05
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.264

>  <PUBCHEM_SHAPE_VOLUME>
138.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
