66714363 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 16 8 8 8 7 7 7 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 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 24 25 26 27 27 27 2 3 5 8 26 9 28 19 26 42 22 25 17 18 12 13 11 14 15 16 22 14 29 15 30 31 32 23 24 20 33 21 34 20 21 35 36 37 25 38 39 40 41 43 27 44 45 46 2 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 -2.3381 -3.4804 -1.9515 -2.1038 -0.9824 -3.4121 5.9558 -2.6573 0.1616 2.397 3.557 0.8477 0.5932 1.9653 1.7108 3.456 -2.0379 -3.528 -3.16 -2.2892 -3.7792 4.8186 4.6034 2.1362 5.8183 -2.8887 -3.4122 -1.2004 0.5507 0.065 2.4921 2.0332 -1.3618 -4.0151 -1.7731 -4.4586 4.9677 4.5667 1.6561 1.4733 2.2443 -4.058 6.7428 -3.1579 -4.4983 -2.9619 3.0094 3.7474 3.1454 -3.8667 3.3052 -2.7567 -0.2792 1.2956 2.4586 0.8043 -0.0528 2.3713 1.7188 1.544 0.8916 -1.3845 0.3202 0.9204 -1.4055 -1.0302 -0.4302 0.4474 -2.1642 -2.0087 -1.5695 -3.8678 -5.1635 3.6119 2.9573 1.7772 1.4916 0.3209 0.5882 1.6629 -1.7266 -0.7083 1.4786 -3.2065 -1.4946 -1.9818 -3.0604 -2.9485 -2.1344 -5.2336 -5.2068 -6.0083 0.4691 -0.0367 1.8603 1.0553 -0.5521 -0.5617 -0.3023 0.1625 -0.4387 -0.2179 -0.1037 0.7727 -1.5397 0.883 -1.4292 0.2837 0.944 -0.8606 -0.3207 0.7024 -1.1023 -0.3832 0.3782 0.6027 0.0773 0.1126 -0.4549 -1.5093 1.6368 -2.4879 1.8329 -2.2969 1.7506 -1.4863 1.3484 -1.904 -0.6908 0.6763 1.4418 -0.2684 0.8909 -1.3247 0.1357 -1.5163 -0.3352 0.0736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F9FAFB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.8702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18337938014777123141 11014199 57 18337675346470898450 11315621 246 18336560313574646438 114674 6 17257935326017068835 11513181 2 17982164522228447838 11552529 35 18413107238931494184 12633257 1 17774450390520130089 12969540 37 18192987343186546644 13631057 29 18411983602651751644 138480 1 16248564337055461931 13989917 61 17183625931918802675 14020679 6 17201926916425855113 14028597 1 17270320869681272345 14251757 5 18410290281086733363 14659021 117 18337377297241402768 14844126 61 18408608032775995713 14863182 85 17400640922684980385 14866123 147 18413392025892148289 152267 14 18198335367464890350 15250474 111 18261949649195030082 15439362 3 17110154924932472149 15484559 13 14141951774323057678 15849732 13 17823708456127287269 17492 89 18121777498098795999 19141452 34 18264211301157393924 20775438 99 17189769922070327551 20775530 9 18191020308036142411 21133410 171 17543292450463290306 23559900 14 18267009742933430645 23569943 247 14260233022398866852 23728640 28 18266184941877692425 3383291 50 18339921511820137619 4616759 239 17987220172172973970 463206 1 18119813761952669643 5265222 85 17977118859600662852 5309563 4 18052540164392250287 5385378 56 17547581379668066953 56633871 153 18267877245134547899 613672 6 18051106362590346115 6201320 77 16196821625365039710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 10.43 5.75 1.17 12.78 4.34 0.01 6.96 0.86 -8.3 -0.64 -0.37 -0.5 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 37 50 17 58 27 10 32 2 28 16 57 53 56 11 20 4 55 52 45 49 29 7 42 36 6 39 8 41 54 34 9 48 38 33 3 47 43 51 26 5 22 44 40 15 35 31 12 14 21 18 25 46 13 24 19 23 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.12 2 -0.65 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.14 25 0.16 26 0.57 27 0.06 28 0.42 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.37 43 0.15 5 -0.76 6 -0.55 7 -0.62 8 -0.01 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 11 16 22 23 25 rings 6 8 17 18 19 20 21 rings 6 9 10 12 13 14 15 rings 27 0 0 0 0 0 0 0 1 3