4476233 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 9 9 9 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 2 3 4 4 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 20 20 23 23 23 22 23 12 16 16 34 35 21 9 10 24 25 11 26 27 12 13 12 28 29 14 15 16 21 17 18 19 30 20 31 22 32 22 33 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 -4.404 -6.0695 -5.2368 -4.0291 4.2557 3.8753 0.3982 2.096 3.4924 2.3591 4.5089 3.7183 1.4661 1.9782 0.0422 3.3588 -0.7185 -0.5591 -2.0879 -1.9285 1.1027 -2.6929 -4.9253 1.3654 1.7743 3.5985 3.6534 4.7566 5.4193 -0.2618 0.0228 -2.6703 -2.3943 4.8825 3.3181 1.2398 -0.0131 -0.3062 -0.9633 0.5018 2.8346 3.3862 -2.4722 -3.0307 -1.0046 -1.9987 -0.729 0.0442 1.3396 -0.2179 1.5126 -0.3193 -0.3662 -0.5704 -0.6174 2.4737 -0.7195 -0.0039 -2.804 -2.7691 -3.1294 -4.0241 -2.1721 -1.9874 -0.2073 -0.2896 -0.6542 -0.7321 2.9204 3.5708 -0.113 0.5442 -1.4548 0.373 -0.1786 -0.0914 0.1859 -0.1017 0.2181 -0.0551 -0.2928 -0.1578 0.029 0.021 0.1178 -0.0822 -1.0447 1.3656 -0.9588 1.4514 0.1123 0.2892 -0.1766 0.641 -1.1053 1.3076 -0.2121 -1.3448 0.3119 -2.0251 2.2809 -1.8722 2.4263 -0.1585 -0.507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00444D4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.1422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122627154979699782 10595046 47 18342737464288538367 10693767 8 18130797733375781806 11471102 20 18410012147990289342 116883 192 18195530294522091732 12107183 9 17909554952410471267 12236239 1 17704353273138137798 12403259 415 17822006489689128045 12553582 1 18341040814594228470 12730499 353 18262808474348411938 13134695 92 18412263947545862709 13140716 1 18194396922047335650 13167823 11 18343579664178224087 13533116 47 18412829083895938179 13544592 145 17894916208711123491 13583140 156 18267592484338764595 14178342 30 17768506624355517338 14251757 17 18042674018864739181 14341114 176 18408893949350133737 14573314 32 18113337488193376599 14790565 3 18049167966720566156 14866123 147 17400922998930368875 15042514 8 17546163000951011882 15081414 286 18260270780253492085 15848702 151 18409448064218314471 16945 1 18410579487985823602 17349148 13 17132115732323031767 17818456 19 17558842688858355073 17844677 252 18410581660912091377 1813 80 17986969448999149846 18186145 218 17749103388030684475 18222031 100 18130228143123312694 18335252 114 18339068299904077805 200 152 18201719526905278187 20511986 3 17631999931804710744 20645477 70 18411984645891253510 20832881 197 18042967575463173211 21033648 29 17603857910966203109 21267235 1 18341058410911449774 21279426 13 18189611649326438117 21285901 2 17894909607424939572 21478907 32 18121780534824582488 221357 26 18335133160177030725 22289505 5 18335696126613989005 23559900 14 18408887360332485050 2748010 2 18124309412322828326 34934 24 18271241729039628486 474 4 18268712890892641608 495365 180 18339637944914421866 5104073 3 18335142016077777331 543358 83 18411986823433943082 59755656 215 18409732863974258190 6443956 14 18408045095949952022 70251023 43 18267872675083635858 7471813 234 18131064905377705320 77492 1 17704080615892725202 8272917 22 18412549816337232310 9709674 26 18261680392915109907 9981440 41 17548123893470398409 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.7 10.39 2.93 0.97 12.64 1.45 -0.07 -2.01 1.19 -4.34 -0.1 0.8 -0.18 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 952.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.34 10 -0.14 11 0.14 12 0.17 14 0.07 16 0.41 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.48 22 0.08 23 1.3 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 4 -0.36 5 -0.62 6 -0.9 7 -0.56 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 4 acceptor 1 6 donor 1 7 acceptor 3 5 6 16 cation 5 8 9 10 11 12 rings 6 15 17 18 19 20 22 rings 6 5 10 12 13 14 16 rings 23 0 0 0 0 0 0 0 1 2