5340576 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 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 7 7 7 7 7 7 6 6 6 6 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 1 3 -1 7 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 28 28 29 31 31 32 32 33 33 34 19 20 22 23 7 7 11 13 14 12 15 16 21 27 28 54 27 29 30 17 18 17 21 19 35 36 20 37 38 22 39 40 23 41 42 43 24 25 44 45 46 47 24 48 49 50 51 52 26 53 27 30 29 31 32 33 55 34 56 34 57 58 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 25 18 53 26 27 30 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 46 47 48 49 50 51 52 53 54 55 56 57 58 0.8898 -7.3876 -2.7213 -4.5813 -0.344 -4.6165 -3.3356 4.1493 3.8705 1.1733 -1.0732 -3.2276 -0.1087 -0.3955 -5.4317 -5.1927 -2.4763 -0.4546 1.0829 0.8103 -2.5925 -6.8647 -6.6389 -1.2059 0.9924 1.8979 3.2936 5.412 5.2112 1.4957 6.674 6.3242 7.7705 7.6009 -1.0075 0.086 -0.3993 -1.3185 -5.0295 -5.4182 -5.1599 -4.6204 -2.977 2.0168 1.191 0.7164 1.743 -7.4984 -6.9387 -6.6978 -7.1072 -0.6886 1.3207 3.9379 6.803 6.203 8.7735 8.4725 4.6229 0.2615 -3.7635 -2.6353 2.0977 -0.1625 -2.6839 -0.7444 -0.636 -0.6329 0.9051 -0.2427 2.8154 2.9419 0.0034 0.4061 0.9318 -0.3503 3.7531 3.8746 -1.471 -0.435 -0.0531 -1.5247 -0.4448 -0.5755 -0.648 -0.8007 -0.7314 -0.6071 -0.903 -0.765 -0.9351 -0.8676 3.3927 2.1178 2.329 3.534 -0.5768 1.062 1.5006 0.0947 1.8899 3.1931 4.3727 4.5837 3.3159 -0.1974 -1.5146 -1.1314 0.4594 -2.4713 -0.4102 -0.7721 -0.9553 -0.713 -1.0143 -0.8948 -0.1874 0.2002 -0.5407 -0.2458 -0.199 0.0004 -0.3738 1.1347 -1.0677 2.9078 -0.2442 -0.1444 -1.4596 0.9996 -1.2107 1.2238 -0.1032 -0.4285 -1.3027 1.025 -0.3278 -0.9308 1.3737 -0.4699 -0.5805 0.4209 0.0909 0.6028 -0.773 1.7932 1.1891 -1.63 0.3212 -1.0635 -1.7086 -2.2824 1.9083 0.981 -2.0495 -1.4982 1.1613 2.1053 0.0276 -1.1709 -2.1985 1.8536 1.1702 -1.7913 -0.7587 1.5652 2.2199 -0.6147 -1.6184 2.1241 2.2642 -2.7073 0.7333 -1.7125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00517DA000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.1062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.316 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122625217954159103 10290309 65 18192145993368875615 10940486 97 18342172327753970447 1100329 8 18338801216739796243 11421498 54 17822847568217309504 12128747 34 16773522053363708179 12166972 35 18202280334255542537 12236239 1 17603585205816818982 12516196 113 18341892987027521207 12741549 16 17131545060113365256 12788726 201 18188203183315112688 13140716 1 18338801251489963691 13540713 5 18125728039825622495 13617811 41 18410301276851975302 13782708 43 17632569436400823006 14068700 675 18202280312501403897 14117953 113 18413389817466744367 14347332 77 18193275187995402606 14394314 77 18408602552244991730 14705955 166 16988007076486498873 14910302 57 18129391397837143806 14955137 171 18411707607694601657 15183329 4 18413108346827711434 15198563 99 18266179435392665676 15439362 3 17533790552442928620 15444296 121 18335712624337662721 15849732 13 17988922267264017629 15927050 60 17692254453750800684 16087824 20 18265331717108651917 16994733 274 14490466452753262237 17492 89 17979069711140644239 17686467 74 18339074995926416432 18336668 15 18410017611374033745 19319366 153 17748818588285856530 20554085 129 7925633263428101236 21033648 29 17346585413596060643 21033650 10 18046933493637240062 21304253 13 18343582936637367889 21304303 172 18131074788367037465 21781055 127 17345220881822908153 22311459 1 18410855447976801471 23559900 14 18199741608834863777 23576562 1 18115300211544711215 23845131 108 17261600573408616224 24771750 20 18045233883623585309 249057 3 18411699911392801535 25019877 29 17346598547731860564 3178227 256 18335434461044370899 335352 9 18410853270575965375 3383291 50 18343023324491136083 4017518 198 17632579340189635799 437795 51 17458919243708557297 437815 12 17703788128213588650 469060 322 18337965476355291800 5171179 24 17753909503189075691 5219985 9 18409446972996324196 9962374 69 18339922736297416439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.34 18.49 3.71 1.57 8.57 4.77 0.62 -10.99 -1.06 -1.18 -0.58 0.76 0.15 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1417.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 5 3 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.56 10 -0.56 11 0.1 12 0.1 13 0.37 14 0.37 15 0.37 16 0.37 17 -0.15 18 0.03 19 0.28 2 -0.56 20 0.28 21 0.13 22 0.28 23 0.28 24 -0.15 25 -0.18 26 0.11 27 0.14 28 -0.15 29 0.23 3 -0.52 30 0.49 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.52 43 0.15 5 -0.84 52 0.15 53 0.15 54 0.27 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.84 7 0.91 8 0.03 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 1 8 donor 3 8 9 27 cation 5 8 9 27 28 29 rings 6 1 5 13 14 19 20 rings 6 11 12 17 18 21 24 rings 6 2 6 15 16 22 23 rings 6 28 29 31 32 33 34 rings 34 0 0 0 1 1 0 0 1 1