16193843 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 39 40 41 42 43 44 16 16 8 8 8 7 7 7 7 6 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 10 10 11 11 12 12 12 13 13 13 15 16 16 18 18 18 19 20 20 20 23 24 25 25 26 26 27 27 28 11 14 8 17 23 24 21 22 14 15 17 17 21 14 15 42 11 12 13 29 30 31 32 33 34 35 36 37 16 19 21 19 22 24 38 22 23 25 26 39 27 40 28 41 28 43 44 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 16 15 21 19 38 18 2 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 39 40 41 42 43 44 -5.039 -3.212 4.2066 1.465 2.1262 -2.5475 -0.6963 -4.4699 -2.1075 -5.9832 -5.1295 -5.3908 -7.4423 -3.9434 -1.7183 -0.2396 -1.9429 2.0742 0.6538 4.2016 0.2637 2.7416 4.8606 2.8478 4.9197 6.2411 6.3005 6.9599 -5.9814 -5.5329 -4.111 -5.4182 -5.9523 -4.3498 -7.5518 -8.0457 -7.8673 0.3445 2.4701 4.4255 6.7622 -3.1301 6.8637 8.0347 0.0465 -3.2374 -0.4374 -1.7393 1.5858 -1.0857 -2.4364 -2.2293 0.8479 2.3542 1.0823 3.3574 2.0519 -1.1831 -0.1419 -0.3538 -2.1637 0.3956 0.5318 0.7876 -1.559 0.978 0.0876 -0.2506 1.2996 -0.1031 1.1072 0.4074 2.8414 0.4739 1.3666 2.9817 4.2976 3.5851 1.6564 2.9643 1.3252 1.4356 -0.7127 1.8473 -0.647 0.8448 1.5033 0.2601 0.6707 -1.0514 1.6668 -0.352 -1.2021 0.1755 -0.6445 -0.5087 1.548 -0.6599 -0.8013 0.3322 -0.3122 0.0779 0.7993 0.5777 -0.4615 0.86 1.0415 -0.4286 -0.1751 -0.3356 0.5817 1.7428 -1.5125 0.5148 -1.5774 -0.5662 -1.6445 -1.6192 -1.0903 1.36 0.3083 0.0798 0.7026 -0.3747 -1.0125 1.5592 2.6467 -2.31 1.2979 1.6094 -2.4176 -0.621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7193300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.058 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113905940680477153 10165383 225 18271811195176122681 105312 117 18342737399811190791 10554248 39 18263064549026041711 10670039 82 18411132550713682757 11796584 16 17917436471108072270 1200032 147 18267593408088971961 12107183 9 18118388571244092659 12236239 1 18334012835185042098 13540713 4 17559096899514377283 13690498 29 18056197110328510103 14251752 14 18410572885850956408 14294032 229 18342185414983921865 14347329 18 18411978036194983177 14931854 50 17774713148952582409 15183329 4 18113892779977366670 15604295 49 18337670944947734372 1577012 14 18187082880056520306 19611394 137 17823996704894216785 20511986 3 18342170112062145346 21267235 1 17986395696944801459 21279426 13 18059864934778620398 21315764 119 18342464725180654902 21859007 373 18200861929495442896 22122407 14 17676785235127657941 2215653 11 16917073265442613050 22393880 68 18272083950240074561 23522609 53 17822587065824738428 23559900 14 17560519620421541528 23569914 152 16194820341876397909 23576562 1 18265335182245095605 24771293 8 17970061357077901116 2838139 119 18335132082056057797 3004659 81 18270687588528257532 4015057 19 15267052701020894427 4058900 60 18259985942338442299 57724786 102 16733276758470592012 59755656 215 18059857225237892540 6086070 43 17489577978845843043 6328613 192 18187648024364294380 6700243 42 17768564864280928799 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.39 18.13 2.95 1.38 1.99 0.65 -0.13 -12.04 4.19 -6.57 1.08 1.31 -0.17 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.081 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 18 15 19 4 5 16 17 14 12 8 3 1 10 6 13 7 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.37 11 0.23 14 0.64 15 0.49 16 0.03 17 0.64 18 0.01 19 -0.15 2 -0.07 20 0.09 21 0.77 22 0.47 23 0.08 24 -0.07 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.16 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 5 -0.57 6 -0.15 7 -0.66 8 -0.52 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 3 10 12 13 hydrophobe 3 6 8 14 cation 3 6 9 15 cation 5 2 6 8 14 17 rings 6 20 23 25 26 27 28 rings 6 3 18 20 22 23 24 rings 6 6 7 15 16 17 21 rings 28 0 0 0 1 1 0 0 1 1