70006314 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 35 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 18 7 11 4 5 7 23 6 24 25 9 26 27 8 28 29 30 31 10 32 33 34 35 36 37 38 39 12 13 15 40 16 41 15 16 17 42 43 18 19 20 21 44 22 45 22 46 47 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 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 3 4 5 7 23 3 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 3.2379 -1.5178 -3.7936 -4.8318 -3.6929 -6.2582 -2.4343 -7.2773 -3.2637 -8.6911 -0.1923 0.2979 0.6665 2.5056 1.6467 2.0154 3.9049 4.3817 4.787 5.7406 6.146 6.6228 -4.1132 -4.8337 -4.538 -4.6513 -2.9776 -6.562 -6.2896 -2.077 -2.5588 -7.2821 -6.9686 -3.232 -3.9656 -2.2647 -8.7315 -9.0474 -9.3759 -0.329 0.2898 2.0144 2.6711 4.4353 6.132 6.833 7.6809 -2.7039 1.2941 0.4961 0.1398 -0.5389 -0.0051 0.7672 -0.3753 -1.9357 -0.5461 1.0025 0.8056 0.9034 0.411 0.5099 0.6077 0.1062 -1.2044 1.172 -1.4494 0.9269 -0.3837 1.436 0.9278 -0.7834 -0.6073 -0.1757 0.9327 -0.7842 -0.1645 1.5124 0.4005 -1.3085 -2.596 -2.3717 -1.9349 -1.3427 0.3796 -0.8072 0.904 1.0553 0.3661 0.5342 2.2012 -2.4634 1.7565 -0.5743 0.0777 0.6476 0.3634 -0.7214 1.5063 -0.1812 -0.302 -1.2624 1.0784 -0.7282 0.4551 -0.836 1.5499 0.0625 -1.0322 1.3535 -0.1409 -0.1596 -0.3198 -0.3572 -0.5173 -0.536 0.8356 -1.4857 -1.2352 2.0327 2.2549 0.2994 0.588 -0.7578 -1.0974 -2.0372 -1.7486 1.9516 0.3622 0.6339 0.0214 -0.2655 -1.541 -1.7172 2.5576 -2.0456 2.218 -0.3083 -0.375 -0.6564 -0.6897 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C362A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.1739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18202566177045018965 10595046 47 18340771446982469496 106641 1 16056871443032324178 10835480 77 18188213216211574732 11796584 16 18409453574371549370 12166972 35 15195283148901141939 12236239 1 17917999326730208544 12516196 113 18060698390082469568 12596602 18 15913322494390991690 13533116 47 18343015563152260403 13668630 136 17704073979899104535 13685833 64 17704070707429501537 14178184 131 17630884014420860335 14251764 18 17989491818735172705 14849402 71 12535046664430785626 15048467 5 13045942395976520853 15183329 4 17821725010190531625 15475509 35 17916853630834198610 15690457 1 17275097345707169431 15706992 2 10303520762982656066 1577012 14 16660913393490864045 17134984 74 18333729117544956194 17492 89 17842565033430328574 17834072 8 17603303756799380751 18335252 114 11241967105205553435 20028762 73 16056875857826058749 20281389 69 9007060157977844095 21150785 3 18040432200908146189 21267235 1 16343707638018249896 2215653 11 18407757041278659091 22224240 67 10807934869341432949 23198884 109 18040714754212012709 23402539 116 16298389080452058924 23522609 53 17630353971720740785 23559900 14 18335138751591681289 249057 3 17385728027871258157 2838139 119 7925628865123419171 29717793 49 18113620084035329741 3004659 81 18186518808499495409 3009799 131 17095524006361454292 34797466 226 18113899381384785868 351380 3 17560797719042241124 3633792 109 18260545594320917149 4098825 35 18336542712741047285 4325135 7 18410857664158515492 4340502 62 18413105074869045450 465052 167 17418093217633857156 59682541 35 12967119541295096719 59755656 215 17603865580917651474 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.82 20.45 1.76 1.24 27.15 1.28 0.3 4.64 -7.77 -1.84 0.19 0.9 -0.05 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 7 46 37 39 67 40 2 50 84 15 10 36 70 56 43 52 44 18 13 59 71 63 48 77 30 3 58 80 69 76 57 74 21 72 26 24 32 23 16 90 55 51 62 19 82 34 38 42 54 9 49 14 11 8 47 41 66 12 35 86 29 89 73 88 64 87 28 61 83 6 78 53 20 33 81 4 79 65 75 17 22 31 45 91 27 68 5 60 85 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.11 11 0.08 12 -0.15 13 -0.15 15 -0.15 16 -0.15 18 0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 5 3 4 5 6 8 hydrophobe 6 11 12 13 14 15 16 rings 6 17 18 19 20 21 22 rings 22 1 0 1 0 0 0 0 1 1