65687 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 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 24 12 19 13 24 17 5 6 10 7 25 26 8 27 28 9 29 30 9 31 32 33 34 11 35 36 12 13 14 15 16 17 16 37 38 18 19 20 21 22 39 23 40 23 41 42 43 44 45 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 2 1 1 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 41 42 43 44 45 -0.5258 2.9856 -3.275 2.014 2.2143 2.9433 2.01 2.7625 2.9184 2.1666 1.2047 -0.1491 1.6679 -1.0322 0.7805 -0.573 -2.4537 -2.8369 -1.8488 -4.1641 -2.1905 -4.4992 -3.5145 3.3952 3.222 1.5044 2.7562 3.9845 0.9623 2.2097 3.4949 1.7676 2.6828 3.9619 3.2058 2.0047 1.1375 -1.2491 -4.9442 -1.4306 -5.5288 -3.7789 4.4793 3.1497 2.9211 -0.454 2.7146 2.2141 -1.2276 -1.1915 -2.1688 -2.5749 -3.5842 -3.613 0.1105 1.1255 0.8119 2.3915 1.7696 3.3462 3.0388 1.4167 0.0562 -0.8018 -0.3706 -2.0977 -1.6664 -2.5285 3.2832 -0.829 -0.5196 -2.1977 -1.8505 -2.8794 -2.532 -4.2572 -3.9595 -4.6117 -3.403 0.4334 0.064 4.3332 3.7947 0.2866 -2.7773 -2.005 -3.5368 3.4224 2.6202 4.2591 0.5595 0.0895 -0.8785 0.2826 -1.1729 0.9234 -1.7924 0.3726 -1.1435 0.8532 0.3213 0.1837 -0.0386 -0.3143 -0.5364 -0.676 -0.4505 -0.0433 0.4389 -0.1368 0.8311 0.2564 0.7395 1.3315 -1.417 -1.6668 2.0038 0.781 -1.6729 -2.8691 0.8326 0.6447 -1.5273 -1.4083 0.7154 1.9389 -0.8186 -1.0654 -0.5105 1.2079 0.1864 1.0445 1.3031 2.1671 1.4769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001009700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.0209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 17975696405033717643 10906281 52 17825398637363518145 10967382 1 18118119414628783537 1100329 8 18123188992235826929 11488393 25 18269015196735232662 11578080 2 16806983499696140316 11582403 64 15460352063827402434 116883 192 18410573938323600781 12553582 1 18193572081176796611 12788726 201 17617390480568019806 12839892 36 18122328344870807152 13140716 1 18337388236892656689 13149001 5 18119517752611054421 138480 1 18409449176256232466 14178342 30 18337388352466883785 14223421 5 18409447028941369937 14251757 5 17761510092492014782 14790565 3 17758405458049738197 14863182 85 18047764968017381541 14866123 147 17619632380708564553 16728300 4 17609175209068967464 16752209 62 17469039964826900714 18681886 176 17757831508664024624 19591789 44 17544479007991507706 20028762 73 17405998830183842327 20600515 1 17904743502407177824 20645477 70 18339922740043673047 20775438 99 18049403090630635015 20905425 154 18335134336433703528 21133410 32 16448185440978346890 21197605 99 16822790435224562451 22182313 1 18186795886194949901 23184049 29 18263924337058984946 23419403 2 17340084937769888352 23557571 272 17837765630899600690 23559900 14 18339069398465619842 23566358 2 18261380179269997109 2748010 2 18334288747878722701 3060560 45 18050855712646660004 3084891 72 17257648920085300575 4280585 95 18191305975496825070 59755656 215 18334852865762581309 7364860 26 18340208595485884584 81228 2 17552643543606149184 9709674 26 18410849932837853591 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 6.97 5.27 1.17 4.94 0.13 0.19 -3.44 -0.71 -4.8 0.51 -0.74 -0.4 2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1035.709 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.17 10 0.41 11 -0.14 12 0.08 13 0.08 14 0.09 15 -0.15 16 -0.15 17 0.4 18 0.09 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 5 0.27 6 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 1 12 14 17 18 19 rings 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 4 5 6 7 8 9 rings 24 0 0 0 0 0 0 0 1 1