118097
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    1.2443    2.3114   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.3292   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    1.1583   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    1.4815    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    0.5918    0.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2608   -1.2486    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -0.8489    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.5892    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -0.6575   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.1164   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.8390    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.1254   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -0.1460   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -1.1265   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    1.8052   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    1.4207   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    2.5476    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    1.3257    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    0.6508    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -2.3087   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    0.0531    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -1.6291    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.3994    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.6940   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666   -0.0058   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -0.5255   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -1.4613    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -2.2274    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -2.7140    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.3200   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.3463    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.5880   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.9221    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -0.6252   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  3  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118097

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
10
6
3
7
5
9
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.49
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
20 0.15
30 0.15
31 0.15
5 0.2
6 -0.29
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
0001CD510000000B

>  <PUBCHEM_MMFF94_ENERGY>
38.8775

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18265045843251467066
10353120 184 18410581694818214065
11206711 2 18335132064374710333
11769659 78 17846491539322836438
12186901 62 16732980933971292831
12251169 10 9943520851616715503
12897270 3 18114453548309025373
13299463 15 18260261936846627461
14128692 85 18202558501315994737
14993402 34 18187365415721458446
15375358 24 11959739243762956883
15775835 57 18114747018797097477
16945 1 18334563668508135643
17844478 74 17895482522187770803
18186145 218 18187924018761722900
19422 9 18129388262204730511
20653085 51 17022904596278180101
20711983 171 14490463171329565158
22112679 90 18122331398618876402
22802520 49 18191590963065401419
23402539 116 18343297038033830678
23552423 10 18337666520423381313
23559900 14 18338800117729419296
25 1 17895187758181501395
2748010 2 17974005351480782035
296302 2 16917068901544707474
353137 74 18409165497945214921
449060 23 18131350782764362198
528886 8 18261671480540913809
63268167 104 18114457855844679714
7364860 26 18198906001499542472

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.81
1.83
1.13
2.95
0.49
-0.22
-1.97
-1.52
0.33
0.17
-0.62
-0.18
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.405

>  <PUBCHEM_SHAPE_VOLUME>
165.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
