24747913 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 16 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 14 15 16 17 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 15 17 4 37 18 5 6 10 7 27 28 8 29 30 9 31 32 9 33 34 35 36 11 12 16 19 15 16 18 17 18 22 23 38 24 23 39 21 22 25 24 26 40 42 41 43 44 45 46 47 48 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 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 2.9195 -6.1062 1.4236 -5.4729 -5.6605 -6.1223 -5.2242 -5.6847 -5.9033 -4.0427 -2.8777 -1.4926 0.8475 3.2742 1.2346 -0.5191 3.8377 1.8261 -1.1119 5.4662 6.0301 4.0954 0.242 5.2215 6.3052 7.4943 -5.1164 -6.7186 -7.2152 -5.9052 -4.1356 -5.4666 -6.248 -4.6261 -5.5195 -6.9795 -7.0515 -0.8349 -1.854 3.6672 5.6746 0.5112 5.7075 7.0672 6.7914 7.7751 7.7899 8.0718 -2.3306 -1.2065 1.6916 -0.1827 1.1581 -0.1491 2.3591 1.0552 2.3666 -0.5268 -0.808 -1.1447 -0.4855 0.4261 -1.7951 -0.1673 -0.8174 0.6043 -2.4473 1.4687 0.2347 1.5658 -2.7699 -0.9001 2.7019 0.0987 1.1574 1.2802 -0.1254 -1.0754 2.3477 3.285 1.0724 0.9586 3.2008 2.536 -0.9901 0.8497 -3.2255 2.5398 -1.8635 -3.7996 3.5874 2.6042 2.895 -0.9383 0.699 0.4136 0.1935 -1.1575 -0.8525 -0.3884 -1.116 1.0044 -0.2769 1.8383 1.0894 -0.289 -0.2083 -0.1123 -0.2223 -0.188 0.0728 -0.3143 0.1092 -0.4474 0.1818 -0.0148 0.2811 -0.249 0.2724 0.3414 -0.0877 0.5401 -2.0696 -1.3853 0.8951 1.5522 -0.1455 -0.811 2.7783 2.1077 1.6872 0.9596 -1.2298 -0.5409 0.3422 -0.4766 0.5717 0.5007 -0.3302 -0.8678 0.874 0.7552 1.4067 -0.335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01799F8900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.6988 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894915156512220425 100830 39 18336546105522377355 10411042 1 17832419805550886210 10595046 47 18342171181351285991 10674148 151 18334574656142092688 10906281 52 18335433391159800494 10917259 128 16844166732400694330 11089746 13 17989484151812432400 11456790 92 18410848872703606072 12107183 9 18334002905379227826 12236239 1 18131631175145881775 12422481 6 17458063755137609869 13167372 99 18412825759559394616 13631057 29 18200868600297234031 13690498 29 17202469186776293199 13782708 43 11963384159295457736 13785724 45 17834109750174117138 14020679 6 17241051014917697568 14394314 77 18342183224450692529 14790565 3 18409730651211675229 14849402 71 18339365283032059753 15021287 119 16950284048360960199 15081414 286 18336268959413694124 15183329 4 18410289211650595132 15419008 145 18115857521958775904 15475509 35 16009299891562441562 15840311 113 18267593412251965917 17780758 139 12035443927156413663 18222031 100 9367345899111222719 18608769 82 18338801247079471819 20281389 69 18334856142711741269 21033648 144 18260823775079058103 21033648 29 18198333151967738040 21298829 104 18412827988710958608 21304253 335 18334016111907498702 21421861 104 17750217163730336298 21774942 28 17488751073303673736 22393880 68 12031496641705146901 23559900 14 18267581498445294240 24771293 8 18411698824898178436 2748736 6 18411693301016133360 2838139 119 18343015618501220269 335352 9 18335982043657755910 350125 39 18335980887768175612 38695281 34 18272368659433499087 397830 11 15213594466921081332 4073 2 17895758521050076546 4093350 32 17560803191696214102 4169191 19 18334856160108096620 465052 167 8070029982499676666 5104073 3 18114749231359558547 5385378 56 18335140847884024218 59755656 215 18408041789031135478 6328613 192 18410575132409333808 636775 72 18127124393628812072 7226269 152 18202567271956030001 999808 66 11887664135719068677 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 527.18 20.04 2.82 0.99 3.27 0.05 -0.2 11.79 -2.84 -0.45 -0.14 1.63 0.26 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.53 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 7 6 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.2 10 -0.2 11 -0.07 12 0.07 13 0.09 14 0.09 15 0.1 16 -0.15 17 0.1 18 0.4 19 -0.15 2 -0.68 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 3 -0.57 37 0.4 38 0.15 39 0.15 4 0.48 40 0.15 41 0.15 42 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 acceptor 6 1 13 14 15 17 18 rings 6 12 13 15 16 19 23 rings 6 14 17 20 21 22 24 rings 6 4 5 6 7 8 9 rings 26 0 0 0 0 0 0 0 1 1