51340284 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 11 50 12 51 13 24 67 9 13 40 7 8 12 13 9 10 34 11 17 35 15 36 14 16 37 14 38 18 39 19 20 41 42 43 44 45 21 46 22 47 48 49 27 28 23 52 24 53 25 54 55 26 29 26 30 56 57 58 31 59 32 60 61 62 63 64 65 66 33 68 33 69 70 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 6 7 8 12 13 1 1 7 6 10 9 34 2 1 8 6 17 11 35 2 1 9 5 15 7 36 2 1 10 7 14 16 37 1 1 11 1 8 14 38 1 1 12 2 6 18 39 3 1 24 4 22 26 29 1 1 25 23 26 30 56 1 1 17 8 46 21 52 23 2 1 18 12 47 22 53 24 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1.1199 1.0162 0.1947 5.0532 -1.8648 0.0292 -1.3066 1.0297 -2.4561 -1.4268 0.3838 0.6078 -0.49 -1.0512 -3.0961 -2.7563 2.3423 1.7444 -1.8839 -4.4073 3.5372 2.992 4.8485 4.1226 5.5228 4.8493 -5.5945 -4.435 3.6682 7.0039 -6.8096 -5.6501 -6.8374 -1.323 1.2941 -3.2272 -0.671 0.4406 -0.1941 -2.4146 -3.2839 -2.4304 -3.6241 -2.7416 -2.9171 2.305 1.4987 -2.9215 -1.5394 1.0842 1.1264 3.5872 3.2547 4.7311 5.5037 5.4934 4.1535 5.6264 -5.5857 -3.518 3.1115 3.0399 4.5353 7.5222 7.1187 7.5089 4.5977 -7.734 -5.6719 -7.7834 4.047 -0.2998 -0.3291 -2.786 -0.1572 0.4551 0.9477 1.6553 0.2779 2.4966 2.8599 -0.76 -0.0464 3.1089 -0.8879 2.955 1.3279 -1.5254 3.7874 -1.2919 1.3775 -1.6653 1.097 -2.392 -0.2079 -1.4761 -0.7017 -2.2568 -3.6843 -0.1759 -1.0764 -2.6315 -2.0413 0.595 1.9973 1 2.8368 2.7154 -1.4884 -0.469 -0.609 -1.7587 2.7395 4.0362 2.465 1.0651 -2.0043 3.9653 4.1845 4.1826 -1.0802 1.6473 -1.173 1.0776 1.9509 -0.2399 -1.1955 -2.0847 0.0533 -2.7267 -4.3306 -3.4872 -4.2674 -1.0732 -0.1213 0.6914 -3.3912 -0.6164 -3.3831 -2.333 -0.3556 2.3668 -2.0709 1.2376 -1.0388 0.2589 0.9781 0.0775 0.194 1.0704 -0.6696 1.0743 -1.0971 -0.2596 0.938 1.6867 -0.6144 0.4357 -1.0652 0.3192 -0.0047 0.9151 -0.6803 0.22 -0.1974 -0.7958 0.7526 -0.6877 -0.4771 -0.6011 0.1791 -1.2612 -0.8277 2.018 1.0897 -0.0884 1.7938 -1.7559 1.2408 -1.8333 1.9832 0.9757 1.0576 1.8655 2.6533 -1.6682 -0.5083 -0.8097 -2.0148 0.6068 2.9371 1.0475 1.849 -1.7714 -0.4641 0.8989 -1.5974 -1.2791 1.5343 -1.033 0.2121 -1.3518 -0.8096 -0.2461 -1.6891 -0.1626 1.8482 0.516 -2.0448 -1.2744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030F63FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.5696 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.138 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18044079168860807554 10692045 39 9367078765161844176 11115154 58 18409443705517657465 11135609 187 18044945807736243012 11497681 19 18272656723343566310 11763715 3 18117015298753699956 12107183 9 18342184320114589467 12422481 6 17774452572690076487 12516196 113 18409165536948593251 12633046 712 17558543609021590658 13004483 165 18411130329814845659 131258 38 17052997298234831959 13140716 1 17908138034046665680 1361 2 18410576227536557546 13631057 29 18412830179455515796 14068700 675 18343017800761364299 14347332 77 18409445847630113339 14681490 219 18333729134972140805 17492 89 18194683670896382062 1813 80 18341898480538944087 18393751 57 18054482959332552392 20028762 73 18201724002409205918 20691752 17 16661219018788702256 20715895 44 8718833084998770502 21033648 29 9006766563167894686 23227448 37 18047192951883948164 23559900 14 18119245310435629977 24771750 20 17391933825943312005 2838139 119 8430316818697488267 3380486 145 18189916231011605289 463206 1 18264210390429174334 5104073 3 18270112389196278834 57527293 21 18055651533121869730 59755656 215 18187082884051067122 6669772 16 17906735052798806620 70251023 43 18409448124332220929 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.67 14.47 4.43 1.41 4.61 2.39 -0.21 -13.72 2.27 0.28 0.52 0.38 0.05 -1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1376.768 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2010.09.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.68 10 0.14 11 0.42 12 0.42 13 0.57 14 -0.28 15 0.14 17 -0.29 18 -0.29 19 -0.3 2 -0.68 20 -0.14 21 -0.29 22 -0.29 23 0.14 24 0.42 27 -0.15 28 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 4 -0.68 40 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.4 51 0.4 52 0.15 53 0.15 59 0.15 6 0.06 60 0.15 67 0.4 68 0.15 69 0.15 70 0.15 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 5 5 6 7 9 13 rings 6 20 27 28 31 32 33 rings 6 6 7 8 10 11 14 rings 33 9 8 1 2 2 0 0 1 2