658225 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 9 5 9 12 6 8 10 20 31 8 11 7 9 10 14 13 15 16 21 22 23 24 17 25 18 26 19 27 17 28 29 19 30 32 33 34 35 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 0.5228 -1.6622 -0.4889 2.0817 -2.4878 0.2743 1.7304 -1.8729 -0.276 2.5813 -3.8863 -2.2693 -2.6584 2.2413 3.9484 -4.6583 -4.0446 3.6084 4.4619 2.8544 -4.4066 -2.9569 -1.5111 -2.7993 -2.1881 1.5858 4.64 -5.739 -4.6427 4.0082 1.0738 5.5259 3.6463 2.2103 3.2977 2.3215 1.5138 -1.0493 -0.0856 0.3684 -0.0171 -0.2375 -0.8858 1.3935 -0.2664 0.4531 2.838 -2.0333 -0.4174 -0.4761 -0.6961 -1.94 -0.627 -0.6562 0.4996 1.4049 2.8824 3.6143 3.044 -3.0121 -0.3963 -0.5141 -0.6169 -2.8354 -0.7677 -0.0934 -0.8215 -0.1746 0.7013 1.4519 -0.3672 -0.2627 -0.1238 1.9626 -0.0963 -0.2913 -0.4496 -0.0132 -0.3198 0.6536 0.0007 -0.3299 0.168 -1.7337 0.472 0.1803 0.2653 -1.9151 -0.8124 3.0124 -0.0569 -1.1802 -0.4684 0.6053 0.231 -2.6004 1.3086 0.255 0.405 -2.9151 2.0753 -0.954 3.3535 3.8746 2.7031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A0B3100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.8028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17989486299027120095 11370993 144 17275113807916024435 11543360 7 15141243290789215395 12236239 1 17530969064340774646 12553582 1 18261392278129579203 12592029 89 14779263137717791090 12788726 201 18040436551720872081 13009979 54 17460577153135773530 13134695 92 16486971740186272808 13140716 1 18337680831702785161 13538477 17 18041554728991426188 13583140 156 17986649525169048338 13760787 19 17022625286445157787 14386348 63 18131637772236611270 15375462 189 17603301561633333915 16752209 62 18260822666586637343 16945 1 18408603635109194821 17804303 29 18412268345934875253 18222031 100 18340483482515792575 18785283 64 17346023602383290864 19049666 15 17773598204636185088 19141452 34 17917999408065841631 19862831 5 17458633323498665446 200 152 16298386855326580046 20028762 73 18127983116753316903 20510252 161 18342178808738280993 20600515 1 18264755726605118440 21033648 29 17632567237049922299 21065201 7 18411137996093981702 21267235 1 18335997445041337263 22112679 90 17749669584826530876 22892500 29 16773797004411722210 2297311 6 18339940254387329182 23175994 123 16845020009342629694 23366157 5 17752490025293773933 23402539 116 18409448076734101087 23557571 272 18342743979511404804 23559900 14 18341051813825508374 23598291 2 17023749979244416924 2838139 119 15338286624132981449 31174 14 17131833174982790466 3411729 13 18120651598302905128 474 4 15051148195686677874 5104073 3 18195258921862402043 5902787 121 18189331436927421011 602551 16 18411418397434331106 603831 33 17385726884945752988 6049 1 17989486303475120192 621550 5 17774460303710505812 7364860 26 18126292084141596965 7495541 125 18060138752276508554 7615 1 17168134590481821516 77492 1 17458348498737263388 81228 2 18338807723546853321 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 390.78 8.62 2.05 1.69 0.95 1.11 -1.17 -3.21 -0.11 2.28 0.26 -2.86 0.15 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 855.18 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.1 11 -0.15 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 0.37 21 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.4 32 0.15 4 -0.87 5 0.12 6 0.36 7 0.09 8 0.18 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 2 3 5 6 8 9 rings 6 5 8 11 13 16 17 rings 6 7 10 14 15 18 19 rings 20 0 0 0 0 0 0 0 1 3