75208
 OpenBabel05082101303D

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.8825   -0.5062   -0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    0.5688    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    0.0394    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.1796   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.0998    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.3719   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    1.0677   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -1.4868    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.6872   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.5178    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.2555   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -0.9014    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    0.2959   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.4249    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    0.2963    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.6627   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -2.1289    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    2.0228   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.2907   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.8133    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -2.2906   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    0.1502   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    1.6033   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.8320    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    1.5588    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    2.2628   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -1.2644   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    0.4470   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   -0.2418   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.9418    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -0.7359    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.7922    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    1.2655   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.1798   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.4864    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.2829    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75208

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
13 0.28
14 0.28
2 -0.56
4 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
4 5 10 11 12 hydrophobe
5 1 2 4 13 14 rings
6 3 4 6 7 8 9 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000125C800000002

>  <PUBCHEM_MMFF94_ENERGY>
48.6325

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040432187685569118
10608611 8 17917987291377296640
10857977 72 18187368739830947307
11031198 65 17346604101420128172
11132069 177 18340477950122706780
12162725 195 16056883532863953065
12382932 28 18259988137103055809
124424 183 16153696614227123343
12491281 212 16415488167947239059
12932764 1 17846785087410424583
13172582 1 18113898281714382607
13296908 3 18410299090217787799
13581323 91 18338238266269520643
14144814 61 17822010912703576297
14178342 30 18187936040839570883
14289901 80 17988920089182835170
14325111 11 18272651233709995810
14993402 34 18040715891702885790
15309172 13 18260547826933790643
15775835 57 18131071498278890585
16945 1 18408039623750251159
18186145 218 16702026374297486682
19026448 4 17275386503673406028
19026448 5 16343704330745466278
19422 9 17240206542690092722
200 152 18336260245642578951
20279233 1 17821443539271560751
20645477 70 17702946907434743191
20711983 171 14476968878117555041
21501925 9 17967818300999062643
22485316 2 16009022904129838552
23402539 116 17917422112636353348
23402655 69 17203611462717824664
23419403 2 16179256118923943695
23557571 272 17203895175805019553
2748010 2 17826508864496549239
305870 269 18341331076672761995
3248919 1 18187086143931036983
369184 2 17704072893567692823
53812653 166 18341896251260714336
57812782 119 17704066313319112253
69090 78 17632572781837175775
7364860 26 17913774920465802447
81228 2 17908974753399604766

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.36
1.32
1.21
0.8
0.13
-0.06
-0.46
-1.24
-0.62
-0.01
-0.05
-0.1
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.269

>  <PUBCHEM_SHAPE_VOLUME>
160.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
