5489638 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 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 16 17 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 12 40 18 19 10 13 17 9 11 33 14 19 22 18 19 23 14 17 12 15 27 11 28 29 30 31 16 32 14 18 34 35 36 20 21 37 24 38 25 39 41 42 43 44 45 46 26 47 26 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 9 5 15 12 27 2 1 12 1 9 16 32 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 39 40 41 42 43 44 45 46 47 48 49 4.5633 -1.2095 -5.7887 -1.7207 1.9471 -4.9231 -3.5001 -3.734 2.7586 -0.3055 0.5284 4.256 -2.5682 -3.7926 2.352 4.6734 -2.4689 -2.3164 -4.8167 5.1173 4.6014 -6.2062 -3.3701 5.5016 4.9858 5.4359 2.5705 -0.1006 -0.0672 0.3134 0.1944 4.8743 2.2081 1.4131 2.2491 3.1007 -2.0408 5.1799 4.2461 4.3052 -7.0001 -6.4671 -6.1206 -2.3488 -4.0365 -3.6954 5.8535 4.9325 5.7349 2.3961 -1.5973 -1.9507 1.3354 1.2954 0.1603 -1.7995 2.2519 1.4295 1.2545 1.4085 1.3698 0.3099 0.8978 0.3189 0.0569 2.4842 -1.088 -1.2431 -0.9698 -0.088 0.8321 -3.2431 -2.1797 -1.298 -2.3439 2.4083 0.3093 2.054 2.3772 0.6255 1.5645 2.0138 0.5483 -0.6584 0.2187 3.454 -0.8515 0.7032 3.2454 0.1248 1.3359 1.569 -3.5982 -3.7384 -3.5081 -2.9935 -1.4271 -3.2861 -0.1159 -0.3827 0.5772 -0.6749 0.0072 0.1211 0.1009 -0.3968 1.2089 -0.9468 0.3217 0.8318 -0.3675 -0.2028 2.1794 0.2045 -0.6806 -0.2303 0.289 1.0195 -1.1699 0.2865 0.2682 0.4417 -1.7477 -0.9418 1.6691 -1.4595 -1.6601 0.7903 1.0094 1.7169 -0.6677 2.6949 1.6944 2.9739 -0.8953 2.097 -1.8233 0.2809 0.5392 -0.6493 1.091 0.1136 -0.4453 1.2793 1.0689 -2.8247 -1.3916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053C3E60000001C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.3588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18052523659630036480 11128504 68 16587749720271206788 11273773 46 18055360141287504790 11370993 144 18060699519927958777 11524674 6 17775281647671012663 11796584 16 18266173938450632438 12925494 130 18052815841120724833 13402501 40 18343023268044151134 13533116 47 17847061082172597312 13551218 46 18412826914879405343 13782708 43 18060416954356719351 13914758 101 16558751166567779385 14216079 64 18410574020334616023 14251751 18 18337104576072770450 14341114 176 18411420626406546977 14420673 8 18338799992226094162 14528608 73 12901555632739292392 14840074 17 14923953331483449579 14910302 57 18408597054961009860 15001296 14 17822572840512809987 15042514 8 18335421322702391197 15183329 4 18341335513262962394 15510800 12 17630050356899632694 15537594 2 17603581915950751633 15799311 1 18339098015927664884 17844677 252 18408324371793371288 1813 80 17313099786823969020 1979834 28 17060339583566452014 19958102 18 18261383438949682327 21279426 13 18340486677380233877 21623969 137 17918270940266705406 23559900 14 18411978091787048957 239999 70 18412262848904250552 3004659 81 18335987493791542462 3089732 80 18412831282819226734 3298306 158 18272086033421247374 4073 2 18262802985907572520 4098825 35 18408605877419902232 439807 62 18334016051867906114 44062 13 18411136913846638750 46194498 28 18408042923187630620 508706 21 18411975849676879831 5104073 3 18272367564327218720 56633871 153 18267871764809096987 59755656 215 18337386033589816301 6823239 73 18412257325170126514 7970288 3 17833548273478718151 8863177 126 18342176678735020078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.55 16.21 3.05 1.27 0.83 1.07 -0.18 6.31 -0.09 -0.79 0.12 1.79 -0.01 1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1050.374 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 28 1 19 34 14 44 72 59 37 5 17 8 35 62 20 50 18 51 69 54 60 25 2 61 4 58 12 33 43 42 45 24 39 31 56 55 47 11 53 26 46 73 16 15 30 29 7 49 41 70 38 40 21 63 65 67 48 36 23 6 66 27 10 32 68 13 57 71 3 64 52 9 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.68 10 0.26 11 0.27 12 0.42 13 -0.24 14 0.29 16 -0.14 17 0.04 18 0.71 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.3 24 -0.15 25 -0.15 26 -0.15 3 -0.57 33 0.36 37 0.15 38 0.15 39 0.15 4 0.05 40 0.4 47 0.15 48 0.15 49 0.15 5 -0.9 6 -0.42 7 -0.42 8 -0.57 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 4 8 17 cation 5 4 8 13 14 17 rings 6 16 20 21 24 25 26 rings 6 6 7 13 14 18 19 rings 26 2 2 0 0 0 0 0 1 1