45487909 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 15 8 8 8 8 8 8 7 7 7 7 7 7 7 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 2 2 3 3 4 4 5 6 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 22 24 24 24 25 25 26 26 27 28 29 30 30 31 31 32 32 33 5 6 7 11 17 18 15 40 16 41 19 48 18 20 21 21 22 20 27 24 43 23 27 28 29 49 23 50 51 16 17 34 18 35 19 36 37 38 39 22 42 23 25 44 45 26 29 28 30 46 31 47 32 52 33 53 33 54 55 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 15 3 16 17 34 1 1 16 4 18 15 35 2 1 17 2 15 19 36 1 1 18 2 8 16 37 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 -2.5448 2.2841 2.1751 2.9433 -1.2251 -2.8781 -3.6869 3.5453 3.5289 5.6763 -2.0845 6.7843 -4.3011 5.8235 1.3896 2.1992 1.1519 3.0791 -0.1128 4.7096 2.8706 4.6802 5.77 -3.1156 -3.8372 -5.1379 6.676 -5.4047 -3.3487 -6.1169 -6.6064 -7.3237 -7.5626 0.4896 1.5353 1.121 3.9938 -0.2396 -0.0529 1.6256 2.3141 1.9078 -1.3567 -2.6448 -3.819 7.5057 -2.4095 -3.2554 -4.2084 6.626 5.0678 -5.9509 -6.7933 -8.0827 -8.507 -1.783 -1.8789 -4.0885 -1.894 -2.5682 -0.7943 -2.7291 -0.0386 2.1096 -0.133 -0.8063 2.0416 2.8965 3.9717 -2.9035 -1.6891 -2.6466 -1.4681 -1.8436 0.4942 0.97 1.8267 2.6095 -0.2212 0.9031 0.8481 0.725 2.1115 2.1751 -0.1583 2.42 0.1359 1.4059 -3.0412 -0.8298 -3.584 -2.0729 -1.6939 -0.8473 -4.8334 -2.1332 0.8207 -0.116 0.1683 -0.9928 0.3036 2.6325 -1.1802 3.8653 4.5195 4.3981 -1.1529 3.4084 -0.6363 1.6125 -0.2842 -1.5105 0.5593 2.0313 -0.8206 -1.5303 -0.0174 -0.5205 -1.1157 0.6414 0.9738 0.6388 0.2642 -0.3993 0.4382 0.847 -1.0443 -0.3791 -1.3159 -0.0452 -1.1559 -0.4246 -0.057 1.8176 1.1232 0.5487 0.9403 0.0168 0.9324 0.43 -0.6306 -0.2151 -0.7366 1.0435 1.0026 -1.6115 -0.3596 -2.3937 -0.8669 0.2612 2.733 -1.6248 0.7934 2.7282 2.1487 1.4978 1.211 -2.3493 -0.0086 -0.1205 -0.9183 0.8329 -1.0369 -0.309 -1.2336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B617250000001B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.0451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.146 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 12 8862653573551025343 11135609 201 18340476850468823062 12107183 9 18409440376881352930 12166972 35 17912927175842617611 12633257 1 16226057737746105766 12760667 363 11097857415341639451 13150687 139 18060150838456891966 13911987 19 17560799901919797019 14251764 38 18122914127355917097 14294032 229 17917146238086728319 14394314 77 18343306934129909729 14420673 8 8934992682148810037 15064981 113 17560248050108940412 15274700 34 17098367439022678595 15320291 9 17908150875820286424 15419008 145 18116140092125721256 15575132 122 18201161061024437919 18608769 82 18271246140288033451 20511986 3 18409160026246751889 23559900 14 17912095958274667687 2748736 6 18342174466405116249 34797466 226 18129388107971108039 3918712 181 18343018938728088576 44249763 50 17273964899674165734 44880168 125 13623519182615819320 54039377 194 8646772217979647536 563151 74 17530959164246349203 6036956 94 17542513081328593661 6201320 77 15576656334003418762 7808743 9 18272368715172854930 99344 41 18409728431436932397 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.89 20.37 4.31 1.35 8.18 0.55 0.16 -19.16 0.71 -3.45 -0.37 -0.1 0.39 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1329.232 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.5 Conformer RMSD 7 2010.05.05 1.4 Diverse Conformer ID List 6 2012.02.08 27 4 70 1 122 110 9 2 16 113 90 133 137 49 99 3 101 30 127 81 111 31 91 88 114 104 116 117 56 66 80 77 106 125 103 82 44 120 129 71 124 63 140 41 95 89 93 10 39 28 61 83 79 53 6 119 37 134 12 92 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8 10 20 cation 3 8 9 21 cation 5 13 25 26 28 29 rings 5 2 15 16 17 18 rings 5 8 9 20 21 22 rings 6 10 12 20 22 23 27 rings 6 26 28 30 31 32 33 rings 33 4 4 0 0 0 0 0 1 6