49778181 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 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 22 23 25 25 25 26 26 26 27 27 27 24 14 25 16 26 21 27 15 8 11 30 13 15 29 9 10 12 14 17 12 15 28 16 18 19 20 22 31 23 32 24 33 21 34 23 24 35 36 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 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 8.0274 4.1002 -3.6702 -7.4707 -1.2287 0.7456 -1.9734 2.0735 2.5521 3.9671 0.3729 1.5379 -3.3733 4.6987 -0.9743 -4.1937 4.6072 -3.9301 6.0703 -5.5706 -6.1273 5.9786 -5.307 6.7103 4.9355 -4.5856 -7.9725 1.6353 -1.6603 0.152 4.056 -3.3656 6.7063 -6.2655 6.4775 -5.6744 5.694 4.2956 5.3689 -5.0834 -5.2962 -3.9983 -7.5806 -7.7957 -9.0577 -0.7734 1.8683 2.3077 -0.4185 -2.1368 0.5256 0.0626 0.7285 -0.2265 -0.3525 -0.5176 -1.0328 -0.0475 0.6944 -0.9357 1.0774 -1.5415 -1.2969 0.5523 0.9525 -0.2969 -1.6837 -1.4217 -0.6368 2.8759 3.3986 -1.725 -1.8705 1.0113 1.1382 -2.3685 -2.2145 1.3181 1.7838 -2.6088 -2.4209 3.2198 3.7372 2.5551 3.5727 3.2775 4.2968 -2.1143 -2.41 -1.6364 -0.4197 -0.7084 0.4229 -0.4829 -0.0826 1.1874 0.255 1.2302 0.4284 0.2036 0.3916 -0.1222 0.0692 -0.3573 0.1795 0.1574 0.5539 -0.2045 -0.5679 -0.0278 -0.3011 0.343 -0.3894 -0.218 -1.2739 0.4941 -0.7604 -0.7988 0.4502 1.7329 0.9956 -0.2831 -0.9976 0.0265 0.6162 -0.5976 -0.5623 -1.4927 -2.2274 -0.466 1.3189 0.7127 -1.7062 0.0758 -0.8767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F78E0500000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.5527 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 8502374451647805111 10299344 5 18412545409938195723 10595046 47 18409449189098682937 10670039 82 18410007706962937481 11089746 13 18113903749740571856 11101153 10 18334579066451916221 11135609 127 18267300018894522268 11315181 36 17822015311541462771 11524674 6 15769773585543224551 11719270 70 17917991646865070846 12107183 9 17688303487254027499 12166972 35 18410575097575088817 12236239 1 18186800271055599139 13167372 99 18408887304840781736 13668630 136 16702306762489450174 13673619 4 17632573890645269289 13782708 43 17059484275068112759 14251752 14 18342737395215705194 14251764 18 18334856099878171482 14933364 13 18187083961818768199 15183329 4 18410294696666619658 15419008 47 17275095120207410929 15716309 27 11239997854041545198 1577012 14 18335701585548973265 17844677 252 18408330990099948024 18681886 176 18342167877866794697 19611394 137 17970081122353159355 21033648 29 15864058892919019652 21150785 3 18187081762811577139 21236236 1 18411981321997743737 21267235 1 18341611551823964931 21315759 40 18273216404414853179 21315763 28 18410292501774904910 221357 26 18273492399176980721 22224240 67 13262397777820971987 22956985 138 16985769510996585158 2297311 6 18201718462481174689 23198884 109 18260550017667551915 23522609 53 18128563568344587169 23536379 177 18408323263807333938 23559900 14 18268421512059002105 23569943 247 16662318491398309730 249057 3 18333734641700703430 3004659 81 18411981356557844858 34797466 226 16558751260508440128 4073 2 17749395922764876586 4197921 191 18334858328834062820 4325135 7 18412544310241867543 4340502 62 11527946751702248956 497634 4 18333728001533467125 54446538 1 18408041805646631844 59755656 520 18040147440387767691 9996256 80 18342174449567859083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.95 22.69 2.53 0.88 3.67 2.17 0 -3.19 5.32 1.18 0.2 -0.37 0.23 -2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.964 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 7 21 28 58 17 27 22 33 56 10 81 59 25 31 92 66 89 85 19 53 29 8 15 32 36 1 77 72 61 35 16 57 24 54 73 84 44 26 78 51 79 6 75 14 47 64 74 48 71 50 83 43 30 55 9 76 12 67 4 11 39 45 80 88 41 38 5 49 2 60 52 91 86 69 87 23 34 68 82 37 65 42 13 90 3 46 18 40 63 70 62 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.05 11 -0.24 12 -0.15 13 0.12 14 0.08 15 0.71 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.19 25 0.28 26 0.28 27 0.28 28 0.15 29 0.37 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 9 11 12 rings 6 10 14 17 19 22 24 rings 6 13 16 18 20 21 23 rings 27 0 0 0 0 0 0 0 1 7