3573416 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 35 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 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 16 17 18 19 19 19 20 20 20 21 21 23 23 24 25 24 12 18 22 39 22 6 9 7 8 10 14 11 19 12 13 13 22 15 20 17 26 15 27 28 17 18 21 29 23 30 31 32 33 34 35 24 36 25 37 25 38 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 -7.7201 -1.8629 3.0907 3.1813 0.7129 2.0591 2.8267 2.7334 0.0968 2.1486 4.129 -1.3407 0.7616 4.2305 4.8788 -3.5632 -2.3351 -3.2184 1.9462 4.8404 -4.9262 2.8444 -4.1424 -5.8794 -5.4919 0.2324 4.8431 5.9649 -2.2097 2.1574 0.8629 2.1981 5.9284 4.5732 4.6005 -5.2249 -3.8339 -6.241 3.5584 0.3777 -0.8673 3.377 3.5281 -0.7541 -0.7805 0.4029 -1.9985 0.4502 1.6291 -2.0631 0.3852 1.6596 0.3381 -0.8936 0.6198 1.3324 -0.7278 -3.2754 -3.3769 0.9643 2.9126 -1.7709 -0.0633 -1.4056 2.6074 1.2363 -0.9213 2.4063 -3.8429 -3.1254 -3.8872 -3.2478 -3.9559 -3.9543 2.0087 -2.8095 -2.1949 4.2392 0.0039 0.0004 1.2122 -1.0541 -0.0057 -0.0078 -0.0192 0.0016 -0.0152 -0.0286 0.0001 -0.0112 -0.0267 -0.0207 -0.011 -0.0078 -0.0165 0.0024 0.0134 0.0108 -0.0072 -0.0412 0.0124 0.0031 0.0126 -0.0341 -0.0296 -0.0124 -0.0255 0.9261 -0.0181 -0.8595 0.0285 0.9006 -0.8879 -0.0149 0.0199 0.0205 1.197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003686A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.9256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122344584896961998 10595046 47 18341894156092133821 10622 236 17772164631123099287 11405975 8 18412267233612250889 12107183 9 18053390890371552953 12166972 35 18130505245168656065 12236239 1 17989487407698271107 12403259 226 18335978667022352188 12403259 415 17967523576507440005 12616971 3 17988920094131917589 12730499 353 18265062498923384553 12788726 201 17346331392645924585 13009979 54 17844819096443404440 13140716 1 18123179367561535632 13167823 11 18413387653177870279 13533116 47 18412826897847281113 138480 1 18410575063795254684 13955234 65 18341048622612196520 14170010 4 18411416211438382704 14341114 176 18412548682529013611 14790565 3 17471861771136364085 14955137 171 18060140904002487166 15042514 8 17834674894992125434 15196674 1 18410575059051933455 15250474 111 18200864201612419799 15927050 60 18054225712065845678 15961568 22 17096085929886803844 17492 89 18410293640221228955 17844677 252 18411143502811825833 17857418 61 18412261723164116951 18681886 176 18343860022526585322 19427546 62 18191587660182952592 1979834 28 17846213311505646542 20028762 73 18272929384356789415 20554085 129 17843959489316467736 20645477 70 18334292093272812624 21033648 29 17531515534721147829 21033650 10 16153985721556242509 21049683 271 18334584512607104132 21065198 57 18410012139479378573 21130935 74 18339647836994751083 21133410 127 17823411781019113829 21197605 99 18122912185667352075 21267235 1 18340210670155892910 21344244 78 18130493146546658808 21859007 373 17678436612094259477 221357 26 18335138644248614487 221490 88 18335989752163949698 22149856 69 18193011507373895307 23081809 10 17988643026282282029 23522609 53 18122377642358425788 23559900 14 18411693284110291523 239999 70 18272377477095841926 3004659 81 18260548883659314803 335352 9 18410575063589533271 3411729 13 18263638627804112200 3421961 26 18411416202874711384 350125 39 18410575097585313453 3545911 37 18408886239762531005 3633792 109 18338228277320263413 4015057 19 18339913905680800617 4073 2 18114749346991365963 4214541 1 18410575046689043637 46194498 28 17749111092917281692 465052 167 18343304734283156286 5104073 3 18411422847463302233 59755656 215 18338238271129250364 6443956 14 18337393738813886236 6695519 79 17693959778619958889 67856867 119 18342172306178672921 7970288 3 18121778331623579962 8272917 22 18411421734491778494 9709674 26 18334861644807622675 9981440 41 17833827549278732032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.84 15.03 3.62 0.68 23.88 0.85 -0.02 -4.14 -0.02 -6.68 -0.02 -0.18 0.25 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.446 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.11 10 0.09 11 -0.14 12 0.09 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.28 20 0.14 21 -0.15 22 0.63 23 -0.15 24 0.11 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 5 -0.62 6 0.31 8 -0.14 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 22 anion 5 2 12 16 17 18 rings 6 16 18 21 23 24 25 rings 6 5 6 7 9 10 13 rings 6 6 7 8 11 14 15 rings 25 0 0 0 0 0 0 0 1 1