68863909 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 16 8 8 8 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 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 7 11 28 1 1 11 8 10 12 29 3 1 18 9 16 20 33 3 1 19 15 34 21 24 35 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 1.9796 1.0449 -1.7838 3.7685 4.9033 -7.4136 2.1783 -0.9801 -3.3706 1.3915 0.1765 1.1419 3.5364 3.6603 4.2677 -1.8794 4.1588 -3.0125 5.7136 -4.1895 6.4013 -4.6384 -4.824 5.7558 -5.722 -5.9078 -6.3568 1.3551 -0.1524 -1.158 4.2737 3.6296 -2.6371 6.2454 7.4841 -4.0847 -2.5623 4.1298 -4.1535 -4.4937 4.771 6.34 5.9705 -6.0671 -6.3943 -7.7291 -2.1326 2.2966 -2.1946 2.0701 2.114 1.5473 0.2317 -0.0876 -2.1489 -0.9863 -0.1117 1.0918 0.2593 -2.2239 -0.8682 -1.1506 1.5781 -0.8769 -0.9341 -0.2286 -0.2762 1.0274 -0.8878 0.5941 1.6241 -0.2913 0.9647 -1.4004 -0.1878 0.7391 -2.7363 -2.8567 -0.2143 -1.5597 -0.3625 -1.9846 -2.5195 2.9665 1.5532 -1.8685 0.2789 0.3941 1.6543 2.6027 -0.8155 0.9528 -1.4945 -0.4331 -0.251 1.1472 -0.8379 -1.2419 -0.3041 0.2879 2.0095 -0.2284 -0.6059 -0.4123 -0.2528 -0.7847 -0.4287 0.3921 -0.0441 1.375 -0.3236 0.676 0.6072 1.0842 -0.3769 1.6348 0.44 -1.0211 -0.6128 0.7868 -1.6513 0.8535 -1.5343 0.1097 2.1649 -1.0345 0.6257 2.7187 2.5086 1.317 1.9023 -0.7081 1.9842 2.5498 1.4877 0.7624 -1.8393 -1.9441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AC7A500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.7153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.285 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 11674885481111261537 10591671 39 12751234822231348800 10835480 77 18335421313200424788 11089746 13 18273495671604138130 11545043 162 17604440703378011595 11719270 70 18201716241413851342 11796584 16 17095250224314898842 12236239 1 17060338504796378798 12616971 3 13623534584299690507 12778500 126 17385997335311081976 13402501 40 18335137570971384669 13878862 14 18270947021190233340 14251758 9 18187368726814131346 14528608 73 17917714621041052277 14856354 85 13262689127708172577 15142383 8 16660640730900373150 15183329 4 18408324363271391277 15238133 3 16660370264093653727 15461852 350 17060054882720856196 17349148 13 14908188559829204123 20105231 36 11602824553894129328 20157964 124 18202284671692502415 20511986 3 17989193850409332039 21150785 3 14333402367792350528 21298829 104 18202005374448866145 21521721 280 8502363443403850774 21859007 373 17968367932280355941 22950370 63 11241972585884237183 2303208 19 10015869777602273995 23522609 53 8934159358744384975 23559900 14 18410298020707484776 2838139 119 18341892970623462561 312425 54 16877939481851603224 32027 91 18197232351191650094 335352 9 18343024376878683470 34797466 226 14836406973089931256 350125 39 18412830192641169604 3633792 109 17774724147793627967 4015057 19 18343018934822861953 4017518 198 17489875921329067398 4073 2 18187089497995047058 4169191 19 18338523040087647900 4258327 124 13182156575527065954 4325135 7 11672059753080478241 5104073 3 18114749351191193064 5283173 99 18337671910839965993 5312625 73 9439401315748157960 5385378 56 17241324647801220243 59755656 215 18341055125530292502 59755656 520 17675921015605518171 6009941 240 17749393680110920329 6328613 192 18261402182166116364 7226269 152 17822010895993484821 7495541 125 8862943853352864006 9995097 60 18411419492629619686 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 515.21 18.24 2.33 1.33 12.52 0.03 0.39 -5.52 -0.49 -1.08 -0.23 0.61 0.22 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1096.732 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 36 10 21 17 6 27 38 33 18 29 39 24 3 13 41 11 5 40 2 37 28 12 32 8 9 25 16 15 4 26 31 20 22 14 35 30 34 23 7 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 1 2 1 1 0 0 1 24