70867607 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 16 16 17 17 18 19 19 20 20 21 21 21 15 19 12 34 12 5 6 7 22 8 9 12 23 24 10 11 13 25 14 26 16 27 17 28 15 29 15 30 18 31 18 32 33 20 35 21 36 37 38 39 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 4 5 6 7 22 3 1 19 1 35 20 21 36 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 3.8737 -2.7226 -1.549 -1.7672 -0.2421 -2.4579 -2.3386 0.3104 0.5883 -2.303 -2.9088 -2.182 1.6936 1.9715 2.5241 -2.8375 -3.4434 -3.4078 4.5844 5.9113 6.7027 -1.9681 -3.547 -2.147 -0.3158 0.1735 -1.8608 -2.9434 2.1169 2.6122 -2.8093 -3.8846 -3.8232 -2.5487 3.9855 6.4627 7.2361 6.0717 7.44 0.5972 3.8901 3.3063 0.4697 0.5019 1.5827 -0.8957 0.1609 0.8745 -1.8137 -1.2545 2.9912 0.1924 0.9059 0.5649 -3.0907 -2.5314 -3.4494 -0.5387 -0.6163 -1.8476 0.7435 1.4534 1.5254 -0.1263 1.142 -1.5487 -0.5728 -0.0719 1.1983 -3.8057 -2.8123 -4.4438 4.8144 -1.3759 0.2564 -2.1676 -2.6767 -1.6418 0.3298 0.8396 -1.0193 -0.3936 -0.1989 0.4564 -0.2102 1.0356 -1.2559 -1.2597 1.0112 -0.023 1.2131 -1.0783 0.1562 -1.0879 1.183 0.1334 0.0614 0.198 -0.091 -1.4407 0.408 1.5064 1.875 -2.2239 -2.2165 1.8551 2.1784 -1.9059 -1.9049 2.1348 0.2675 0.5609 -0.2728 0.5374 0.8092 -0.4266 -0.8729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04395A9700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.3882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11405975 8 18341045230015423816 11545043 162 18201711835304432810 11796584 16 18198341759351782578 11809386 21 18334005069794994050 12549972 3 17630864080796079040 12553582 1 18051705622287140759 12633257 1 16414365652359159095 12643181 29 18124317096062402694 12788726 201 18192172548940039845 13009979 54 18260838136795275620 13140716 1 18339929341466442313 13583140 156 17774991393838969288 13955234 65 17043738383852911835 14251751 93 18410011001234326730 14844126 61 18411979165365180507 15042514 8 18410296930339640353 15230672 131 17977107856417241846 17492 89 18337110180778160302 17844677 252 18342459245076685016 1813 80 18054524770153304519 19141452 34 18264209098197289132 193927 3 18114463482558279842 20361792 2 18051971721555121231 22112679 90 18193575564880401329 23379529 103 17680156466870298122 23503958 8 18409727365983751914 23559900 14 18339910610887256624 23598288 3 18334585671931580837 312423 11 18187375375845849604 44062 13 18339644430679353646 4409770 3 18409726232434314477 463206 1 18046342208509174923 5104073 3 18412536592982079216 57100710 210 18342175613350885926 59755656 520 18195238928162397861 77188 2 18122905593208394573 7970288 3 18120937462641565002 81228 2 18411976975596510521 90316 7 18198355124798890617 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 414.56 10.39 4.08 1.22 22.63 1.58 -0.06 -8.5 0.98 -6.46 -0.18 -0.58 -0.14 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 873.913 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 231.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 51 27 53 31 25 17 39 56 28 48 15 33 16 20 43 41 24 60 57 47 49 3 34 37 59 29 19 12 35 23 38 36 44 46 58 4 42 40 11 54 62 18 8 45 6 22 55 32 7 9 10 14 5 61 2 26 50 52 30 13 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.16 10 -0.15 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.07 2 -0.65 20 -0.29 21 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 35 0.15 36 0.15 4 0.29 5 -0.14 6 0.06 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 12 anion 6 5 8 9 13 14 15 rings 6 7 10 11 16 17 18 rings 21 1 0 1 1 0 1 0 1 1