49787120 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 16 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 2 2 3 3 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 14 14 14 15 17 17 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 10 18 9 15 12 16 13 16 18 21 18 26 27 10 11 28 29 13 30 13 15 16 17 19 31 20 32 22 33 23 27 24 25 23 34 35 26 36 37 38 39 40 1 1 1 1 1 1 2 2 1 2 2 1 3 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 -3.8163 -1.2644 2.3001 1.047 2.462 -6.1409 -6.2656 8.3856 -1.8379 -3.3285 -1.1209 0.9386 0.3536 4.4148 0.1029 2.9546 5.325 -5.6034 4.8748 6.6952 -7.4882 6.2452 7.1553 -8.2818 -8.1257 -7.6091 7.628 -3.7341 -3.7493 -1.5769 0.42 4.967 4.1887 6.6035 8.2203 -9.362 -8.7886 -7.3709 -8.7056 -8.1482 -0.947 1.0379 1.0723 0.2957 -1.1593 0.3789 -2.0277 -2.4862 0.6545 0.5537 0.3966 0.9342 0.5222 0.1954 1.1591 -0.064 -0.8288 -0.8552 1.4638 -0.5847 0.4111 1.7077 0.6836 -0.7175 1.7592 -1.9216 -1.6339 1.4383 0.5296 0.0964 1.4631 -1.8177 2.2769 2.6944 0.8892 -0.6727 1.8958 2.5521 1.8758 -2.8628 -0.4321 -0.7163 0.1233 2.5255 -0.4898 -0.3063 -0.3259 0.2856 0.4866 0.445 1.5906 0.2444 1.541 -0.3642 -0.7754 -0.2648 -0.1029 -0.3454 -0.7185 -0.1958 -0.241 -0.8118 -0.5502 -0.215 -0.1962 -0.2602 0.0699 -0.0584 1.4566 2.5265 -1.7631 0.1765 -0.94 -1.0907 -0.6279 -0.1626 -1.0565 -0.2223 0.7248 -0.2443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 02F7B0F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6667 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10737285745102602937 10066227 49 18336547127603670738 10299344 5 18411420626712021503 106641 1 13038898941436735367 10674148 151 18334009493046241475 11315181 36 18059862783717040009 11524674 6 16558751248061285023 11719270 70 18202846548073242862 11991303 11 14346085255782872881 12082328 90 18334011710024852023 12838862 33 16271918282094290429 13150687 139 17095244704981334306 13177829 20 10231756686724516841 13540713 4 14547360630224670224 13540713 5 16445011021690108057 13673619 4 17132397228674573681 13885169 127 18412545393048528917 14251764 18 18272653467641570695 14617042 71 11023528226229210098 15183329 4 18040712572020317555 15198563 99 16298658396101919799 15706992 2 9078830831004907015 18006028 8 16630529540043598441 18603816 31 17988633138888396071 18681886 176 18336541733535814073 19841028 212 18269274565447400538 20105231 36 18261679277236586539 21150785 3 18187365454529294393 21267235 1 16128666249596654984 21315763 28 18409167705521917093 21344244 246 18041839494425620778 21521239 73 18113899360484683034 21792934 111 15339115723844340848 21792961 116 17346604023588847788 22224240 67 12895072916049774381 22956985 138 17342959044692525158 232437 2 18410576193624789863 23559900 14 18200587137735582705 23569917 315 18130516236935310206 23576562 1 14707790535474636407 249057 3 15213025972148907134 2838139 119 12035725457366773223 3004659 81 18411415146434082545 3178227 256 16702023105695531735 4098825 35 18261390018807794677 4107672 100 18410007729165488621 4325135 7 18342460348445047140 439807 62 18343865519625580274 5283156 175 18413671292670171130 59682541 35 12823292416549078999 6081469 158 15791728578050335366 6126387 218 14117520914212393371 9663363 56 16271922697188892689 9962374 69 16056586708317970965 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.08 28.61 1.88 1.13 13.08 0.64 0.69 9.93 -6.1 -0.66 -0.25 -0.28 -0.23 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.6 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 1 43 60 31 51 65 37 26 59 45 46 61 27 41 53 39 14 68 15 54 32 47 44 67 50 63 24 48 38 66 13 22 33 40 17 56 62 16 3 28 23 34 55 42 49 7 36 18 21 12 57 69 25 10 30 29 5 52 64 35 11 6 19 8 58 20 2 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.33 10 0.37 11 -0.14 12 0.09 13 0.54 14 0.09 15 -0.07 16 0.63 17 -0.15 18 0.72 19 -0.15 2 -0.15 20 0.07 21 0.17 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.16 27 0.48 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.62 7 -0.62 8 -0.56 9 -0.06 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 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 6 7 18 cation 6 14 17 19 20 22 23 rings 6 2 9 11 12 13 15 rings 6 6 7 18 21 24 26 rings 27 0 0 0 0 0 0 0 1 1