70154916 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 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 10 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 19 19 20 21 21 22 23 25 25 25 26 26 26 27 27 27 16 25 22 26 24 27 10 10 11 12 15 13 14 16 15 23 18 23 20 13 28 29 14 30 31 32 33 34 35 17 20 18 19 21 22 36 37 24 38 24 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 16 1 7 20 10 37 3 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 -4.7972 3.4209 5.8367 -6.9676 -6.7783 -0.1384 -2.7008 1.1008 3.5097 -6.3188 -1.0744 -0.7497 -2.0819 -1.7563 1.1083 -4.0521 2.2677 3.481 2.2497 -4.9382 4.6628 3.4456 2.3184 4.6534 -4.2358 2.1385 6.396 -1.5985 -0.5309 0.0134 -1.2485 -2.8118 -1.5654 -1.2306 -2.2361 1.2869 -4.7493 5.6182 2.3483 -4.7148 -4.513 -3.1535 2.3087 1.5727 1.5785 7.331 6.615 5.7153 -1.5266 -2.7108 -1.3441 -0.3943 0.9957 0.8833 -0.2635 2.8543 2.7888 0.3664 1.2388 0.4395 0.1107 -0.6804 1.5153 -0.2981 0.7486 1.4518 -0.6494 0.5295 0.7186 -1.3569 3.4173 -0.6719 -3.0355 -3.3328 -1.7942 2.1649 1.4205 0.0733 1.2935 0.419 -0.7673 -1.5831 -0.9214 -1.143 1.3558 1.2383 4.4943 -3.8983 -3.0206 -3.1545 -4.409 -3.194 -3.0094 -2.3171 -0.9447 -2.4895 -1.1466 0.4099 0.2628 0.9217 -0.7762 0.0447 0.076 -0.1634 -0.1614 0.1882 1.1193 -1.218 1.3449 -0.9571 -0.0243 -0.1032 0.0531 -0.0223 0.1985 0.4758 0.0515 0.2697 -0.2244 0.1961 -0.323 0.4771 -0.9696 0.8521 2.0543 -1.9155 -1.6937 2.1016 1.7542 -0.6214 -1.9114 0.2586 1.1445 -0.0038 -0.3364 -0.7937 0.7347 -0.4115 0.5862 -0.4506 1.3613 -0.7507 -1.6242 -1.471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E7AA400000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 133.2161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.155 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18196934585999136077 10622 236 17843380007437786447 11135609 187 18192999438294850844 11405975 8 18340769342738118633 11796584 16 17917434263119933047 12107183 9 18124882261780566281 12236239 1 17988923392023293621 12553582 1 18338503146152099534 12596602 18 17561077046699139650 12788726 201 17632589231925877801 12838862 33 18338498791049726842 13167823 11 18270115841980953007 13533116 47 18342177790635976616 13583140 156 18265908032772691665 1361 2 18410572881630433610 13785724 45 17982742865676681247 14117953 113 18271807865342150743 14341114 176 18411421721918379117 15183329 4 18409161092021029557 15250474 111 18199738310422073175 15361156 5 18040443217314605239 15420108 30 17624148100217316833 15927050 60 17980201113174055350 17349148 13 17418096512243174561 17492 89 18194401328256961359 17844677 252 18409172117133824829 1813 80 18271257019455778428 18222031 100 18412265009082870576 20028762 73 18272650139317112974 20511986 3 17988347265389913037 20554085 129 15410900622457273903 20645477 70 18260823856203199928 21267235 1 18340493275009150078 21285901 2 17458344096026598230 23559900 14 18339918315915927209 249057 3 18411698781863778015 3004659 81 18410853261178843930 345986 75 18198613350532085960 4073 2 18043814392847935259 46194498 28 17531248370280081572 463206 1 18336546104958141402 5104073 3 18058733640693001891 559249 180 18272929432439400495 59755656 215 18261673675232408590 7970288 3 18339358553419732518 8272917 22 18410577309472151037 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.11 15.54 3.36 0.99 14.28 0.3 -0.03 5.29 -0.91 -3.4 -0.13 0.63 0.11 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1075.306 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 291.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 30 8 19 29 33 31 17 38 18 32 16 27 35 15 12 14 20 37 11 26 10 24 7 21 34 9 5 25 36 4 6 22 1 13 3 23 28 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.33 10 0.84 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.2 18 0.31 19 -0.15 2 -0.36 20 0.05 21 -0.15 22 0.08 23 0.47 24 0.08 25 0.23 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 5 -0.52 6 -0.84 7 -0.84 8 -0.62 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 cation 3 6 8 15 cation 3 8 9 23 cation 6 17 18 19 21 22 24 rings 6 6 7 11 12 13 14 rings 6 8 9 15 17 18 23 rings 27 0 0 0 1 0 1 0 1 2