16757909 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 8 8 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 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 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 27 27 28 29 29 30 30 31 33 33 33 34 34 34 26 34 26 32 74 31 6 7 11 18 8 12 35 9 13 20 10 14 21 10 36 37 38 39 17 40 41 16 42 43 15 23 19 44 45 17 22 24 19 25 26 46 47 48 49 50 51 52 53 54 55 56 57 58 27 29 28 59 60 61 62 63 64 65 28 30 66 31 67 32 33 32 68 69 70 71 72 73 1 1 2 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 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 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 11 18 1 1 6 5 8 12 35 3 1 7 5 9 13 20 1 1 8 6 14 10 21 2 1 15 13 22 17 24 2 1 16 12 25 19 26 2 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -4.1016 -5.454 5.8578 3.8751 -1.3432 -1.8878 -0.2095 -2.3935 -0.792 -1.3081 -0.7324 -2.8958 1.1129 -2.6003 1.6248 -3.2166 0.4461 -2.491 -3.5859 0.1581 -3.7305 2.6296 1.8653 2.436 -2.0544 -4.3997 3.4574 3.0776 2.8049 4.6655 3.8293 4.8227 5.6759 -5.1424 -1.0042 -1.6075 -0.0508 -0.47 -1.6996 -0.4128 -1.4946 -3.8263 -2.5013 -2.9559 -1.6386 0.0929 0.7875 -2.8738 -2.1562 -3.3325 -3.6446 -4.5875 -0.6549 1.0377 0.3717 -4.4881 -4.1524 -3.6229 1.6095 1.8091 3.2015 2.9521 -1.1737 -2.3411 -1.7354 3.6332 2.2363 5.2713 5.9761 6.5894 -4.7784 -6.0263 -5.3896 5.7263 2.852 2.3586 2.6594 3.6083 -1.6528 -0.685 -2.5973 -1.3804 -3.3021 -2.3494 -0.8331 0.3942 -1.7981 -0.2769 -0.7369 1.4555 0.0378 -2.4638 0.8077 -3.768 -2.1478 0.2674 -2.0331 -1.4425 2.4474 2.2634 -0.1984 -1.3197 1.5306 0.5518 2.4215 1.8228 -0.1471 3.6542 -0.1212 -3.9761 -3.9779 -1.778 -2.9421 -1.5021 -0.2005 -0.0784 0.9105 -0.7246 0.1925 0.8282 0.5569 -3.2661 -2.9459 -1.8228 1.5719 0.3617 -4.4997 -4.3133 -3.4436 -1.5882 -2.3611 -3.1201 -2.7882 -2.0355 -2.1114 -0.7141 1.9768 3.2851 2.8751 -1.7242 1.9579 -0.3172 -1.1062 0.4455 4.0644 3.0411 4.4827 3.5104 1.0305 -0.7761 -0.8682 0.7341 1.1127 -0.031 0.508 -1.3385 -0.7697 -1.8491 2.2876 0.4422 0.2264 -2.4166 1.241 -0.636 1.8814 1.7716 -1.9802 1.4621 -1.2034 0.5881 -0.8684 2.3596 -0.8034 -0.1625 -0.5356 -1.1751 1.018 -0.9412 0.4241 -0.5105 -1.8195 1.5975 -0.3576 -0.483 -1.2143 -2.2635 -2.6863 3.0952 2.7571 0.7765 1.3228 -3.3538 -2.6606 1.2082 2.7877 1.1447 2.6981 2.0508 -2.7666 -1.9316 1.5365 1.0983 2.4808 -0.6494 -2.1936 -0.7232 -1.6013 3.0278 1.9476 2.998 -1.2507 -1.4507 0.1541 -2.0155 1.8354 -2.8227 -1.3836 -1.9378 2.5431 1.7975 0.9269 -0.4159 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFB49500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17535214179587840847 10483366 6 17984437235091946022 10498660 4 18335685174547429245 11135609 12 10663820767185109122 11552529 35 7853310738579812380 11578080 2 17897192185418087238 12156800 1 17191571806304633241 12788726 201 18195230329885634891 12892183 10 11674874507369405286 13383661 66 12586847453096649749 13590594 115 17257369639805769091 13944108 23 17692258430353173713 14114206 34 15410628002917040362 14251764 38 18120089735329546740 14468879 13 18409730694150967515 14713325 29 18262809574060753219 14950920 106 12613015190056143068 15082195 135 18270382894563044263 15163728 17 18335138704663259582 151778 21 18053661382963977733 15664445 248 16117896700727114543 17980427 23 18050249688740716218 21033648 29 18336266851165169008 21033650 10 18269829968894518826 21756936 100 18186524323596394314 21864079 5 18410284822283540067 22122407 14 17760657971387144593 22393880 68 18201999962874176876 238 59 18198343957272134483 24893989 43 15250378791864660879 38570 142 18337965479974759196 392239 28 12757734061254133036 4098825 35 18342745117435262246 460360 51 18334289907999804538 46194498 28 17845661485585567950 474 4 18264758879527714851 508706 21 18265337394606413468 5252454 2 18040714749304972940 57527295 17 18408611375052361990 57527585 21 18197770214350969221 5895379 119 18200014154463919968 6036956 94 17396135102876458517 6523845 18 17168714011529522738 7288768 16 17967814950940441737 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.23 10.73 4.53 2.25 4.81 1.1 0.2 12.17 -3.45 -2.28 1.06 -0.63 -0.75 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1464.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 13 -0.28 15 0.28 16 0.06 2 -0.57 22 -0.14 23 -0.15 26 0.66 28 -0.15 29 -0.14 3 -0.53 30 -0.14 31 0.54 32 0.09 33 0.14 34 0.28 4 -0.57 59 0.15 66 0.15 67 0.15 7 0.14 74 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 donor 1 4 acceptor 6 13 15 22 23 27 28 rings 6 22 27 29 30 31 32 rings 6 5 6 7 8 9 10 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 19 rings 34 6 5 1 0 0 0 0 1 8