57814955 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 9 9 9 8 8 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 12 13 8 13 26 11 21 33 9 12 23 10 24 25 14 15 13 16 27 17 19 28 20 29 30 31 32 34 35 36 19 20 22 37 38 39 40 41 1 1 1 2 2 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 1 1 1 2 1 1 1 1 1 1 1 8 6 12 9 23 2 1 11 7 13 16 27 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 4.4239 4.5745 5.2376 -4.2213 -1.8405 -2.2014 -1.3187 -2.1407 -1.0715 0.3159 -2.1677 -3.5165 -2.0441 0.8067 1.1073 -3.6168 -4.0086 2.8802 2.0888 2.3896 0.0735 4.2499 -1.9518 -1.0896 -1.299 -2.4101 -1.8573 0.2011 0.7347 -3.7256 -4.263 -3.996 -1.612 -4.1495 -4.9637 -3.2859 2.4515 2.9984 0.4629 0.6832 0.214 -0.7896 -0.9555 0.8545 1.5889 -1.1754 -0.0822 -3.5062 1.2652 2.1138 1.541 -2.4976 1.8763 -1.2043 0.6382 1.9133 -2.9677 2.8251 0.4805 0.1079 1.3832 -3.3205 -0.0888 1.2236 3.1383 2.2164 -0.202 -2.3322 0.3398 2.6138 -3.893 -2.21 -3.148 -4.4356 2.2821 3.2594 3.6332 -0.5948 1.6784 -2.3551 -4.096 -3.4057 -1.2352 0.9275 -0.0784 1.0164 -1.6674 0.3468 -0.2888 -0.1706 0.52 0.3651 0.3402 0.0487 -0.4554 1.3084 -0.7215 0.3625 -1.0141 0.0788 1.1653 -0.8646 0.092 -0.0757 -1.2495 0.1255 1.5902 1.3341 1.38 2.16 -1.464 0.9386 0.8195 -0.6501 0.0124 -1.9518 -0.7062 -1.1508 1.9103 -1.715 -0.2455 -0.3826 1.1747 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03722FAB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.3349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410294735173930994 107951 10 18338522945450375959 12500047 106 18412537700213514584 12553582 1 17690841580987244183 12592029 89 18265062331883974785 12788726 201 18122644987065928943 13140716 1 18342457079674891185 138480 1 17041760885892999347 14115302 16 18412830165980179472 14251751 93 18335143089792941025 14251757 5 18410017632521407036 14866123 147 18411704313945750907 15415430 112 18410292510502015632 15422964 175 17475225177727210067 16752209 62 18339345466358261355 167882 2 17904193733718742237 17093844 170 18268711606887421590 17859628 97 18264205820546833986 19784866 135 18267305515935287491 20600515 1 18130801031088160352 20645476 183 18260827064607054065 20681677 155 18411698764272757592 20871999 31 18411416245560666204 21634736 98 18044376265038825956 21665056 4 18410008849492309871 23557571 272 18200032975153263200 23559900 14 18202001015516029032 23598291 2 17822016461785804276 23728640 28 18412543215046292971 3759504 43 18336261246074481837 532947 4 17978508629354740591 59755656 215 18340483371131135277 81228 2 18054210305933849721 90525 40 18407759222858281889 9953998 17 18196062523381690938 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 409.23 8.55 3.97 1.12 7.08 3.11 0.07 -1.34 0.45 -4.98 0.37 0.09 -0.14 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 836.168 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 238.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 50 9 39 24 64 23 33 87 83 48 71 35 91 46 88 45 75 72 65 5 54 85 43 53 62 68 37 73 10 49 56 60 2 58 81 70 55 89 61 90 79 31 52 28 44 41 6 67 19 7 25 78 34 51 36 82 57 22 47 38 12 76 40 3 29 26 17 15 63 14 32 30 84 8 59 86 74 27 66 77 69 16 80 4 13 42 11 18 21 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.34 10 -0.14 11 0.33 12 0.45 13 0.57 14 -0.15 15 -0.15 17 0.06 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 0.27 22 1.16 26 0.37 28 0.15 29 0.15 3 -0.34 33 0.36 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.73 7 -0.9 8 0.36 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 6 10 14 15 18 19 20 rings 22 2 2 0 0 0 0 0 1 6