18269405 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 49 50 51 52 53 54 55 56 57 58 59 60 16 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 28 29 30 30 30 2 3 6 14 22 23 21 8 9 17 21 49 10 31 32 11 33 34 12 35 36 13 37 38 13 39 40 41 42 15 16 18 19 17 43 20 20 44 45 46 47 48 22 50 51 24 26 25 28 27 30 29 52 29 53 54 55 56 57 58 59 60 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 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 49 50 51 52 53 54 55 56 57 58 59 60 -4.3643 -5.4525 -3.9539 4.322 2.1704 -4.6566 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0.7904 0.3714 -0.6766 -0.4179 1.6738 0.8864 -2.073 1.9323 -1.5201 1.1878 1.4818 1.8334 0.2656 -1.3216 -0.515 0.0624 0.8396 -2.1483 -0.5318 -1.75 -1.8296 1.7168 -2.6606 -1.0026 -2.5756 -1.5515 -1.8291 1.4249 0.9421 1.7565 2.496 1.1055 -2.7519 -2.1627 -2.4208 2.9477 -2.2144 -2.0659 -1.1369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0116C4DD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0587 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259988158519857241 10076449 9 17917988417740136435 10369192 42 17417821630204579059 10454371 7 17846774118322705965 10554248 39 17560238008022149902 10816530 145 16732703865852444181 11135926 11 17131843040602369126 11991303 11 17274816990947134711 12760667 363 10737296731840033609 13668630 136 10015590502149868552 13782708 43 8718825388438591746 13911987 19 17703222919893268459 14904525 67 18335138756709997212 15183329 4 18272652385320413412 15575132 122 18342459248596016918 1577012 14 18260266365606554590 17913733 40 15647047132167968008 19427546 20 18201150053260895263 20281389 69 18343865520005479618 21302155 148 18409168775264185980 21424621 283 18261111876868423058 22122407 14 17968670418469297068 22956985 138 17179142094374107563 23081809 10 18411129269417106410 23559900 14 15913325849282832466 25122255 55 8286193950997755452 2748736 6 18337666413086700240 312425 54 16081374055146022240 3663271 9 17313104172565495634 392239 28 16081089298693094726 439807 62 11024102157432422109 44249763 50 18059840792993860824 44802255 64 18273217512606613255 4938544 92 18334575759189597211 5104073 3 14201661032231043878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 23.5 3.25 1.87 33.28 1.79 0.1 16.9 0.54 -5.87 -1.45 0.82 -0.15 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.605 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 12 58 54 21 126 100 90 128 24 99 106 95 63 117 88 52 111 80 113 71 44 119 59 98 130 103 101 87 86 77 11 29 20 19 125 60 5 110 124 85 82 22 89 10 55 78 45 14 93 112 46 121 61 92 75 35 34 28 70 129 109 23 73 115 94 42 81 120 105 96 67 91 16 108 32 50 31 4 68 47 6 3 51 65 114 56 84 127 26 104 74 64 62 122 37 7 49 25 83 57 66 36 39 43 116 1 48 107 40 17 13 76 18 123 72 53 33 9 27 8 69 118 15 102 38 41 30 79 97 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.45 14 -0.01 15 -0.14 16 -0.15 17 0.12 18 -0.15 19 0.14 2 -0.65 20 -0.15 21 0.57 22 0.34 23 0.08 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.65 30 0.14 4 -0.36 43 0.15 44 0.15 48 0.15 49 0.37 5 -0.57 52 0.15 53 0.15 57 0.15 6 -0.85 7 -0.55 8 0.36 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 14 15 16 17 18 20 rings 6 23 24 25 26 27 29 rings 7 6 8 9 10 11 12 13 rings 30 0 0 0 0 0 0 0 1 2