60837069 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 17 16 7 7 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 2 2 3 3 3 4 4 5 5 5 5 6 6 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 20 20 20 18 7 10 6 8 25 7 9 6 7 21 22 23 24 11 12 10 14 15 16 26 17 27 16 17 20 18 28 19 29 30 31 19 32 33 34 35 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 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 -5.5354 -1.8444 1.61 -1.7487 -0.0991 1.2828 -1.2058 2.7735 -2.7559 -2.9586 3.7067 3.0119 5.1168 -3.5671 -3.9412 4.8784 4.1837 -4.5473 -4.7303 6.3697 -0.3004 -0.0627 2.0273 1.2746 0.9777 3.5627 2.2928 -3.4207 -4.0897 5.5977 4.3573 -5.4933 7.1926 6.6883 6.2117 2.7364 -1.877 -0.8467 -0.7973 -2.6052 -2.1842 -1.7184 -0.185 -0.1495 -0.604 -0.8111 1.1074 1.1477 0.8991 -0.0476 -0.1448 1.7737 1.4575 0.9888 1.8602 -3.6387 -2.6209 -2.8977 -2.2366 -0.3703 -1.8162 1.6072 1.2626 -0.4085 -0.6422 2.781 1.4236 1.155 2.5507 2.4289 0.7133 -1.1831 0.7203 1.1574 0.8169 0.2832 0.3957 0.3634 0.4569 -0.8497 -0.4629 0.8311 -0.3541 0.9431 -1.6843 -0.8216 0.4723 0.1177 -1.1786 -0.737 0.508 1.9144 0.6559 -0.8123 1.3544 -0.8479 1.4752 1.957 -2.6974 -1.4669 0.8415 -1.8206 -0.8965 0.0513 -1.6587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A04CCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14418408819986826723 10498660 4 18409160034778501808 105312 117 18336271236121128030 12363563 72 11600007686497005690 12390115 104 18261118495001608043 12596602 18 13190345651519193516 12633257 1 15719684233152695473 12788726 201 17345479180433851881 12892183 10 14345787210875126179 13103583 49 11602815757574019711 13544653 18 10231754496101668866 13583140 156 14562797906790994870 13885169 86 18260557752529820285 1420 369 9367344846896703104 14251764 75 18335144193331023816 14840074 17 17967819340212986949 14848178 5 9727340325782456885 14848178 96 18408880746188168528 14931854 50 18201718431562458821 14950920 106 13262394488192645092 15163728 17 17917158182764486613 15183329 4 17274827926091773948 15188451 53 11530770323021159537 15342168 16 18336826382266295047 15575132 122 18338231541095209501 16994733 274 16952218012785659319 17780758 139 11098122379778411798 17834072 32 18335140912165413456 17870717 6 15482952752906242181 1813 80 10303809934118781555 18608769 82 18266463290113118851 193927 3 11527950092490472874 19784866 34 18334574616369490139 20403669 9 10519988183556939188 20621476 91 9655299173274769572 21401589 2 17894633660334895825 22122407 14 17976832986783254121 22393880 68 17489303152910912598 23402655 69 18343302591674256198 23559900 14 15338539605373801923 270888 7 18407760317742912193 2838139 119 18340483378766359036 312425 54 12468905468988377445 314194 84 10231743526802414158 3472631 163 18272089357999740797 351380 3 10952053368140416972 38570 142 18339655433715406039 4028521 119 18413105091136538306 474 4 18336539413836788339 5104073 3 17894630348825888402 56633871 153 8069762835544940921 57724786 102 18113618959022695834 5924683 9 10881397634712186279 59682541 52 17417537891310508470 633830 44 18411697647449443735 7288768 16 18040440979636715883 76465 3 9583509919802809427 7808743 9 18187927326187279648 7970288 3 10087637091728151924 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.35 14.31 2.74 1.28 8.32 0.08 0.26 -12.93 3.28 -0.98 -0.48 -0.91 0.11 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 857.856 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 34 20 54 25 13 11 30 59 6 47 42 37 46 28 24 33 39 45 27 29 23 26 2 32 48 7 12 55 17 56 5 31 40 58 52 8 41 60 19 35 51 18 43 21 10 22 50 16 36 44 53 15 3 38 9 4 14 49 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.04 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.08 20 0.14 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.18 6 0.37 7 0.2 8 0.1 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 cation 1 3 donor 1 4 acceptor 5 2 4 7 9 10 rings 6 8 11 12 13 16 17 rings 6 9 10 14 15 18 19 rings 20 0 0 0 0 0 0 0 1 2