66900392 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 8 8 8 8 8 8 8 8 7 7 6 6 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 5 -1 9 1 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 19 19 19 20 21 22 22 23 26 27 27 27 28 28 29 29 29 30 30 12 16 24 27 25 29 24 9 9 25 26 13 20 26 39 13 14 15 14 17 18 31 24 32 33 21 22 18 34 35 20 21 25 23 36 23 37 38 28 40 41 42 30 43 44 45 46 47 48 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 0.18 3.8991 -0.9666 2.4644 6.0889 5.3609 -3.2577 -5.6739 5.1813 -4.3478 2.9129 1.4156 3.9048 1.6685 3.1518 -0.9283 2.4074 3.6521 -2.1523 -3.2003 -1.0163 -1.9763 -3.1124 3.1082 -2.2125 -5.4781 3.9568 -6.492 -0.8943 -7.6439 0.9089 4.1192 2.4001 2.2154 4.4152 -0.2144 -1.9117 -3.8748 -4.3539 4.6157 4.3704 2.9609 -6.2856 -1.4503 -1.2838 0.1561 -8.3744 -7.8921 2.8627 -2.7989 -1.5322 -2.2122 0.7979 -0.6297 -1.4954 0.7342 0.351 -0.3387 0.5542 2.2375 0.9778 1.1841 -0.571 2.0736 2.6611 2.0314 0.1423 0.4569 0.9507 2.3881 1.5798 -1.9357 -1.0243 -0.1609 -4.1361 -1.23 -2.6841 -1.2341 0.8596 -0.4297 -0.5741 3.4808 2.3727 0.7335 3.2618 1.8954 -1.1445 -4.7181 -4.1389 -4.5893 -2.0072 -3.5148 -2.4459 -2.9727 -2.0165 -0.4777 -0.1211 1.7499 -1.9734 0.0418 0.5791 -0.9212 -2.1941 1.6857 -0.1614 0.0648 0.7462 -0.1266 -0.1384 0.7521 1.701 -0.079 -1.0113 -1.0171 -0.8596 0.0056 -0.9018 0.7863 0.8283 1.0449 -1.7314 0.8719 1.2429 0.639 -2.8204 1.3173 1.4594 2.198 2.5001 -1.6982 -1.7124 -1.6034 1.4293 1.5253 -0.555 1.8927 0.2299 1.2557 -0.0888 -2.3759 -3.8145 -2.913 1.1399 2.0534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FCD1A800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.7565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17703240589552514500 117089 54 18192437372334819563 12156800 1 16884182585978336926 12236239 1 18339369651256392905 12422481 6 18058736780551413219 12553582 1 18338220639940230012 12839892 36 18060427906871126245 13533116 47 18333735740990558145 13782708 43 16225755303302487720 14840074 17 18272089409470548965 15064986 96 18058734572326650879 15297060 5 17417813971924975862 15537594 2 18412258445808482630 16728300 4 18339357466903107475 17492 89 18189613839521960002 18335252 114 10447663348406947993 19319366 153 18264773340572227004 20554085 129 16128386952379151951 20567600 75 17676480671350171837 20715895 44 9511456689082207479 20775530 9 18192976150586098042 208703 8 18191021193379952882 21033648 29 15267059182121418905 22956985 138 17984443853351920583 2838139 119 11743844630091760939 345986 75 18273213071636556249 44880168 125 17275104977447401414 46194498 28 16877943875455603364 463206 1 18339357595013388122 465052 167 18265627644359688769 56633871 153 18200302222316299655 7970288 3 17826788131939912570 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 560.47 14.45 3.69 1.93 14.46 2.14 -1.03 5.9 6.69 -4.04 0.2 0.85 1.58 -2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1192.938 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 69 38 43 84 45 92 113 22 44 97 96 31 4 105 98 81 91 80 53 111 72 56 9 119 34 66 85 82 106 2 60 48 121 116 100 70 13 114 25 21 14 63 37 108 124 58 117 6 115 123 26 54 75 122 74 33 19 71 46 55 51 8 77 3 64 109 107 101 93 120 17 65 42 110 52 24 27 49 41 67 76 89 28 5 83 23 15 62 112 104 95 57 10 39 29 36 103 50 40 86 87 73 90 7 99 118 68 11 79 35 30 78 20 61 47 102 12 59 94 18 88 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.17 10 -0.55 11 -0.14 12 0.08 13 0.13 14 -0.15 15 0.2 16 0.08 17 -0.15 18 -0.15 19 0.09 2 -0.43 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 0.63 26 0.62 27 0.28 28 -0.14 29 0.28 3 -0.43 30 -0.3 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 43 0.15 47 0.15 48 0.15 5 -0.52 6 -0.52 7 -0.57 8 -0.57 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 10 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 11 12 13 14 17 18 rings 6 16 19 20 21 22 23 rings 30 0 0 0 0 0 0 0 1 5