53301969 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 35 36 37 38 9 8 8 7 7 7 6 6 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 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 18 18 19 19 20 20 21 21 23 23 23 24 24 24 22 16 23 17 24 5 7 26 10 11 13 8 9 11 12 10 13 14 15 16 25 27 18 19 17 28 17 20 29 21 30 22 31 22 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 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 35 36 37 38 -7.2603 5.1242 5.4345 -0.2118 -1.5542 0.7129 0.3212 1.6433 -0.774 -1.8929 1.774 2.7615 -0.5536 -3.2813 3.0678 4.0375 4.1903 -3.769 -4.1378 -5.113 -5.4819 -5.9695 4.8772 6.055 2.5738 0.2849 -1.3477 3.2152 -3.1189 -3.7756 -5.4935 -6.1491 4.3784 4.3375 5.8521 7.0405 6.1843 5.462 -0.7727 1.3688 -1.3643 1.9647 1.9932 -1.9746 0.7157 0.2427 -0.133 0.7132 -1.1473 1.0951 -1.4935 0.3289 -1.6495 0.5536 -0.8169 -0.5761 0.8615 -0.9482 0.4894 -0.4154 2.7604 -1.7958 2.1525 2.8401 -2.2257 -2.7182 -0.9987 1.5654 -1.6519 0.9033 2.9511 3.1975 3.257 -2.2006 -0.955 -2.5835 -0.0077 -0.0155 0.368 -0.2212 -0.2566 0.3394 -0.0378 0.0584 0.0522 -0.0898 0.2515 -0.0315 0.2436 -0.0686 0.3508 0.0728 0.2635 -1.0114 0.895 -0.9909 0.9155 -0.0275 -0.2111 -0.841 -0.1808 -0.3291 0.3269 0.5013 -1.7739 1.6406 -1.7255 1.6658 -1.1675 0.6359 -0.2569 -0.5949 -1.5299 -1.3165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18113615702888904731 10366900 7 17604158021578820080 10595046 47 18343582958211859353 11578080 2 16986853874095080082 11963148 33 18334852814445513931 12107183 9 17551522046162026803 12166972 35 17822014194396422076 12236239 1 18202003231397094905 12403259 415 18040428871897223756 12616971 3 18201431480459533556 13533116 47 18342176674593027024 13685833 64 18260269668531435451 13760787 5 18410289216024631853 13862211 1 18335136454005554946 14528608 73 18412545439728530412 14787075 74 18411697703394431129 14790565 3 18412267224753466073 15196674 1 18410009914248774669 17349148 13 18113337483507954024 17492 89 18121776132320372834 17844677 252 18409170974018565413 1813 80 18261685783277927653 18222031 100 16950566571330939140 19489759 90 15140957344851542637 200 152 18411978053501088737 20028762 73 18343298145998944694 21033648 29 17095511899038252421 21150785 3 16950290602565852382 21267235 1 18411142406967372446 21521721 280 18339647840492652705 21641784 216 17822587005278686165 21792934 111 18339629075617610193 221357 26 18411703158646442692 22149856 69 18336844056214870489 23035841 295 18202283593872073167 23402539 116 18340763763116645765 23522609 53 18125190219199193192 23536379 177 17418094299754677418 23559900 14 18410011074728480840 23569943 247 17838626561005001330 3004659 81 18408041793336405054 335352 9 18408889555962509014 3411729 13 16270500041181122224 34797466 226 16200156550778343289 350125 39 18337112259505700576 4073 2 18114748251479358403 4325135 7 18341894108119571516 4340502 62 16515677866456520968 4463277 17 18410009932082719669 5104073 3 18411698794147202995 59755656 215 18260832553217029882 7495541 125 17417804067365822970 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.95 15.44 2.15 0.82 7.67 0.62 0.04 -2.36 0.76 -3.07 0.13 0.48 -0.1 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1037.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.19 10 0.23 11 0.31 12 -0.15 13 0.16 14 0.05 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.19 23 0.28 24 0.28 25 0.15 26 0.27 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 0.3 5 -0.71 6 -0.62 7 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 4 5 7 9 10 rings 6 14 18 19 20 21 22 rings 6 6 7 8 9 11 13 rings 6 8 11 12 15 16 17 rings 24 0 0 0 0 0 0 0 1 3