5362459 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 8 8 8 8 7 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 -1 5 1 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 19 20 20 21 22 9 17 5 15 40 21 41 8 12 19 7 9 10 11 8 16 23 13 24 15 25 12 26 27 14 17 28 29 14 30 31 20 18 32 18 33 21 34 35 36 37 22 38 22 39 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 5 2 8 12 19 3 1 6 7 9 10 11 1 1 7 6 16 8 23 2 1 8 5 7 13 24 1 1 9 1 15 6 25 2 1 15 3 18 9 32 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 2.0728 -3.7941 2.8094 3.8801 -3.0573 -0.2703 -1.1869 -2.1386 0.9715 -1.1127 0.4572 -2.2421 -1.3665 -0.0291 1.3913 -0.4021 1.7555 0.7809 -4.0595 0.8168 2.6053 2.1184 -1.7877 -2.8445 0.7986 -1.5495 -0.4865 -1.8547 -2.9458 -1.1718 -1.9615 1.0813 -0.8287 1.2886 -4.5533 -3.5511 -4.7838 0.4886 2.7624 3.1141 4.0284 -0.5898 -0.8468 -2.5983 1.618 0.2835 -0.6719 -1.1942 -0.0154 -1.5203 -0.3008 0.5292 0.6839 1.2287 1.4666 -2.5502 -1.7616 0.5431 -2.364 1.3604 2.5257 1.5826 2.5917 -2.0287 -0.3512 -2.074 -1.2188 0.1286 1.6894 0.744 1.0474 2.1426 -3.5463 -1.7198 -2.8012 1.0944 2.3227 1.3797 3.2924 3.4229 -1.7134 0.8303 -1.2629 -0.6293 0.2423 -0.7147 -0.3194 -0.6092 0.5064 0.8899 -0.9724 -1.8482 -0.1035 -1.5325 1.4381 0.7892 0.1102 1.6601 -0.5622 1.4715 -0.0075 1.1231 -0.2548 0.5859 0.12 1.6622 -1.9042 -2.2627 -2.6407 -1.3392 -2.3711 2.5038 1.3827 -0.2295 2.6575 2.3269 0.9305 0.0603 -0.8279 1.8199 0.8637 0.5065 -1.2664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D31B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18115040682981009517 10863032 1 18410575102222782263 10948715 1 18263924500088485041 11578080 2 17823407207104717949 12173636 292 17975135657934880484 12423570 1 7975239302251588659 12592029 89 18339636853623431019 12716301 132 17900540378396202592 12730499 353 18338518646831216209 13004483 165 17327158967373338419 13132413 78 17687455772078317625 13140716 1 18056202616070304376 13464514 151 18410859841243074465 141345 1 9003920107377065483 14181834 199 18040988497588285562 144361 1 17203343177495729673 14787075 74 17982739872289612783 14817 1 17393605113566251098 15163728 17 17822874025042396844 15852999 172 18115305716701227602 15881359 60 17267225052209397314 16945 1 18129959947631073577 19765921 60 18340481265774331145 20691752 17 16732699424819486123 20905425 154 18271526381823165909 21524375 3 18265607856717024748 22112679 90 17842843222128959361 22907989 373 17468485158031291940 229495 10 16017779131345031845 23388829 49 18127123070440254394 23419403 2 17607563212810172442 23493267 7 18043816600714748536 238 59 18120621812809455901 25 1 18411982485443439373 2748010 2 17409662377252441168 3286 77 18261392192145778903 34934 24 18130514019818951145 4340502 62 18261396676297188891 5845 1 15110593587778022284 5895379 119 16985191128988285249 598444 67 17906750445960906738 7364860 26 18338229379971674651 81228 2 17109019661236073378 9981440 41 16264020773593266520 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 4.79 2.98 1.55 2.22 0.42 -0.03 -1.71 -1.17 -2.39 1.11 0.32 0.23 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 960.763 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 11 -0.14 12 0.26 13 0.14 14 -0.14 15 0.42 16 -0.29 17 0.08 18 -0.29 19 0.26 2 -0.75 20 -0.15 21 0.08 22 -0.15 3 -0.68 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.53 40 0.4 41 0.45 5 -0.02 6 0.14 7 0.14 8 0.26 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 anion 1 3 acceptor 1 3 donor 1 4 donor 5 1 6 9 11 17 rings 6 11 14 17 20 21 22 rings 6 5 6 7 8 10 12 rings 6 6 7 8 11 13 14 rings 6 6 7 9 15 16 18 rings 22 6 5 1 0 0 0 0 1 3