3037
  CDK     0523170409

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.8550    1.3401    0.2120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -1.3406    0.2121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -2.1668   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    2.1664   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0002    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -0.2738    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.2772    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.3462   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    1.3457   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.5568    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.5574    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.5879   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    1.5875   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.3152    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.3156    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.7571   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.7568   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.8649    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.8435    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    1.3938    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.3909    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.4213   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.4191   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.9574   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    0.9570   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -2.2262    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.8487   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3  8  1  0  0  0  0 
  3 26  1  0  0  0  0 
  4  9  1  0  0  0  0 
  4 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
  6  8  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  2  0  0  0  0 
 10 20  1  0  0  0  0 
 11 15  2  0  0  0  0 
 11 21  1  0  0  0  0 
 12 16  2  0  0  0  0 
 12 22  1  0  0  0  0 
 13 17  2  0  0  0  0 
 13 23  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 24  1  0  0  0  0 
 17 25  1  0  0  0  0 
M  END
> <cdk:Title>
3037

> <cdk:Remark>
null

> <PUBCHEM_COMPOUND_CID>
3037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
810121751136942

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
251 -0.1810 -0.1511 -0.1512 -0.1513 -0.1514 0.1815 0.1816 -0.1517 -0.152 -0.1820 0.1521 0.1522 0.1523 0.1524 0.1525 0.1526 0.4527 0.453 -0.534 -0.535 0.296 -0.147 -0.148 0.089 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
41 3 donor1 4 donor6 6 8 10 12 14 16 rings6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00000BDD00000008

> <PUBCHEM_MMFF94_ENERGY>
44.6858

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261117369936506423104564 63 1798696303581111041211458722 120 1833935976824587084111471102 22 547287245830184334411578080 2 18190204380446433792116883 192 1826560896960949819612236239 1 1841085657681965910712592029 89 1833822395159736636313549 16 1841057508466835368213693222 15 655542191551606682213764800 53 1418903317556699119914115302 16 1818623732068009389814341114 328 1008764261942413554314787075 74 951115985528671915114993402 34 1841085545153822722315099037 51 1834076823390858850315207287 21 1571911136165076030215375358 24 1564705376761810691415775835 57 1827265011732993031716945 1 1790645213006397461817834072 14 1593641003513420606618186145 218 1713211791827656772019422 9 1827152529522775071920279233 1 1571938952957123765420645476 183 1833908039361932741523402539 116 1818680910536562010123402655 69 1834273630828328415623559900 14 1760359071232321217625 1 1756108359229753266426918003 58 6266902359448424189296302 2 152130204273459720823082319 5 1833879890547231958334934 24 18341891845236497020633830 44 1770379031013076268974978 22 182667401818579927187832392 63 1834020628483589817381228 2 157207672520533927629981440 41 17403743242177431832

> <PUBCHEM_SHAPE_MULTIPOLES>
341.858.381.91.10.020-1.151.94-0.010-0.39-4.150.010

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.787

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
25255

> <NATURAL_PRODUCT_LIKENESS_SCORE>
-00.1511

> <UNIQUE_MOLECULE_ID>
eb878dfc-1074-456a-ab86-c7fc4f84bf2a

$$$$
