5281628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 15 15 17 17 18 18 19 19 20 20 22 22 22 8 9 13 22 10 29 16 30 11 21 34 8 10 11 12 14 15 13 14 16 23 16 24 17 18 19 25 20 26 21 27 21 28 31 32 33 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.4549 -5.0472 -3.5374 -3.833 -1.1334 6.776 -1.5153 -0.9063 1.2574 -2.9071 -0.667 -1.6881 -3.6867 0.791 2.7045 -3.0787 3.6133 3.171 4.9802 4.5379 5.4425 -5.7285 -1.2165 1.4199 3.2919 2.4893 5.6746 4.8924 -2.8937 -4.7695 -5.4442 -6.8034 -5.5141 7.2532 0.7481 0.2736 -1.9899 2.7528 -2.9967 0.7447 -0.6716 0.5798 -0.3768 -0.7832 -1.8679 1.7301 0.369 -1.6335 -0.0827 1.6229 -1.0061 1.1203 -0.7282 1.3982 0.4739 0.3233 2.7078 -2.5101 -1.9436 1.8549 -1.4543 2.3354 -2.7098 2.4958 -0.5281 0.2701 1.2604 -0.0027 -0.0986 -0.2234 -0.0094 -0.3729 0.1312 0.0685 -0.0493 -0.1252 0.0165 -0.0818 0.0636 -0.2347 -0.1909 0.0906 0.0295 -0.2672 -0.4931 0.5652 -0.48 0.5782 0.0556 1.0275 -0.2941 0.1929 -0.9388 0.9869 -0.8944 0.9985 0.0712 -0.4268 1.6538 0.8342 1.551 -0.3313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050975C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.5391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259705622602049352 10319926 262 18339343254945866538 10411042 1 17832988626223350179 11595378 159 17531794788856985000 12107183 9 17685764732127313018 12236239 1 17385441016407421948 12390115 104 18198917928491874145 12403259 415 18343013389587747784 12596602 18 16515689974117404216 12838862 33 18336809941242554677 12916748 109 18408608041397467784 13140716 1 18192722348431523217 13402501 40 18341892991776487232 13533116 47 17774724165279660014 13540713 4 17973171626279392469 13544592 145 18342185419162415766 14341114 176 18412268315701493964 14790565 3 18410863135472856673 15042514 8 18191310575312061371 15196674 1 18338233765365178126 200 152 16917349234070751162 20510252 161 18342458149020981889 20645477 56 18410291428054004452 20645477 70 17274832307681252398 21033648 29 18340756083494289376 21236236 1 18342175622263112775 21267235 1 18408612460723571589 21279426 13 18197218053576538516 221357 26 18059852844324284632 22224240 67 18410863157727811299 23227448 37 18341047522931536150 23402539 116 18341044207016563894 23557571 272 18342463681455713238 23559900 14 18343580776758850192 3004659 81 18335987464043743646 335352 9 18410855481603070156 34797466 226 17988654016687296828 350125 39 18409733988422830813 3545911 37 18413671314329779784 4073 2 18187650245600741490 4214541 1 18411417319687547028 474229 33 18409167710270265971 495365 180 17346303930719829650 5104073 3 18116999884153043369 542803 24 17346599664344345504 59755656 215 18410577240752804470 59755656 520 18113894979243923210 9709674 26 18342179990218427334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 12.9 2.27 0.72 8.36 0.47 -0.06 -4.24 -1 -1.64 0.06 -0.12 -0.07 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 929.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.08 11 0.47 12 -0.15 13 0.08 14 -0.14 15 0.03 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 34 0.45 4 -0.53 5 -0.57 6 -0.53 7 0.09 8 0.08 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 9 11 14 rings 6 15 17 18 19 20 21 rings 6 7 8 10 12 13 16 rings 22 0 0 0 0 0 0 0 1 57