61337
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.9711   -0.9797    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.0705   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    1.6306    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    0.3226    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.7383   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.0672    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    0.5051   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -0.4175   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.4357    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -0.9231   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -1.5782    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.7336   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.0961    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.5580   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683   -0.4985   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -2.4853    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -1.4946   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -2.6308    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -1.0789    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61337

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 -0.29
11 -0.3
12 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
3 -0.57
4 0.05
5 -0.15
6 0.81
7 0.42
8 -0.15
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 3 acceptor
5 1 4 5 8 9 rings

>  <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>
0000EF9900000020

>  <PUBCHEM_MMFF94_ENERGY>
29.8084

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18113613486685767252
12932764 1 17386284285854246812
14128692 85 18335424598781282460
16945 1 18334569144396233228
17834069 15 11815631769221381503
20201158 50 18409162208127308359
20281407 28 18335984272123179483
23402539 116 15646765678692421636
23552423 10 18186800262012016478
25610 137 18342181119483407664
3312278 4 18411700963110909323

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.69
1.67
0.88
0.6
0.14
0.09
2.1
-0.5
0.41
0.28
0.23
-0.26
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.962

>  <PUBCHEM_SHAPE_VOLUME>
121.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
