5942398 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 22 22 23 23 24 24 25 10 21 6 7 10 18 19 38 18 21 11 12 26 8 13 9 14 10 15 27 28 29 30 31 32 16 33 17 34 18 35 17 36 37 20 22 21 23 24 39 25 40 25 41 42 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 9 8 10 15 35 18 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 -0.1607 3.4118 -2.5165 1.8508 1.6225 -2.9583 -3.3988 -2.6762 -1.27 -1.1826 -3.3101 -1.8956 -4.781 -3.3197 -0.1991 -5.4385 -4.7148 1.149 3.1629 3.7377 2.9143 3.9139 5.0481 5.2229 5.788 -3.8505 -3.6462 -2.4441 -4.1105 -1.5551 -2.3177 -1.0323 -5.3559 -2.7709 -0.3111 -6.523 -5.2486 1.4423 3.487 5.5058 5.803 6.8071 1.3475 -0.6045 1.1322 -0.7106 -1.0838 2.4953 0.0525 -1.1394 -0.7777 0.7037 3.1129 3.3143 0.074 -2.3446 -1.5724 -1.139 -2.3369 -1.1036 -0.2518 -0.2022 -0.6444 0.1581 0.2511 0.6116 0.6577 2.4854 4.1478 3.1177 2.5637 2.8271 4.2837 3.5405 0.9869 -3.2741 -2.6383 -1.1588 -3.2682 -0.7421 0.1279 0.2947 0.9293 1.0114 0.3697 2.6589 0.1949 -1.0287 1.3104 0.3681 -0.0183 -0.1499 -0.0103 0.2133 -0.9791 1.0901 -0.1002 -0.3674 -0.061 -0.3193 -0.452 0.0907 -0.8961 0.3797 1.5379 -2.001 0.5548 -1.83 -0.5553 1.0059 -0.8545 -1.6509 -1.4845 2.0103 1.3817 0.4559 0.0018 -0.471 -0.2368 -0.3881 -0.6221 -1.9556 -3.0003 1.5388 -2.6916 -0.4273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005AAC7E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.3358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18127951050183827650 10366900 7 18410008870745893155 10369192 42 16555913520124420320 10498660 4 18270401585970818800 10670039 82 18410300185851141004 10906281 52 18269839719129618013 10937287 8 17621889682244429121 11059845 2 17690257341171010136 11595378 159 18261386732772652186 12107183 9 17612017192938919418 12173636 292 18053941750039553765 12236239 1 18040149630446048266 12390115 104 17915752981319508273 12403259 415 17561359591328123450 12553582 1 18340766035613696879 12596602 18 17676490583259237970 12788726 201 18407758140742885963 12916748 109 18412549829522775478 13140716 1 18339920545663291371 13782708 43 17275107236516277038 14294032 229 18265059033771792541 14739800 52 18264192773327771696 15183329 4 18114194004221734438 15806764 133 17490148612479854792 15961568 22 18198051689581445896 16087824 20 18412263897483309061 17138139 8 17534613008641754043 17349148 13 18113334210732643186 19377110 9 17967540055895911193 20511986 3 17822278089702731228 20715895 44 17320685081653766325 21033648 29 17060329704429215632 21033650 10 18194147173492880644 21049683 271 18044661030435200461 21065198 48 18040428854965150810 21267235 1 18269560597674016999 21792961 116 17131846344196409436 22182313 1 17489295378682230418 22907989 373 18263913363987581277 2297311 6 18272940448618850055 23557571 272 18131073722834741989 23559900 14 18201155550402152865 25147074 1 18041555845703957458 335352 9 18341046403079345007 341906 21 18410285879146409080 34797466 226 17917159402435179788 3633792 109 17241030033934332299 4015057 19 13263249977122536023 46194498 28 17703796972374540812 469060 322 18338532893000406441 474 4 17095813200079736758 5281201 14 17346885550574294072 6823239 73 18131627907139922320 7237137 82 18335416864210165133 7495541 125 17275106154532274582 7808743 9 18268998591859104992 9849439 229 17836361545555613561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.81 12.57 2.73 1.5 6.7 2.25 0.28 -0.9 -3.02 -4.95 0.08 2.49 0.07 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.829 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 5 6 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.62 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.49 19 0.1 2 -0.57 20 0.09 21 0.69 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.48 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.66 6 0.3 7 0.12 8 0.03 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 6 11 12 hydrophobe 5 3 7 8 9 10 rings 6 19 20 22 23 24 25 rings 6 4 5 18 19 20 21 rings 6 7 8 13 14 16 17 rings 25 0 0 0 1 1 0 0 1 3