68376488 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 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 9 5 9 19 6 7 7 10 8 9 11 12 13 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 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 -5.6506 -0.3252 1.8142 0.6809 2.65 -0.102 2.071 -1.5665 0.4429 4.0367 2.9063 -2.3365 -2.1763 4.8586 4.2944 -3.716 -3.5559 -4.3258 2.2375 4.4835 2.4808 -1.8738 -1.5884 5.9382 4.9351 -4.3157 -4.0311 -0.6313 2.5193 1.7032 -0.8479 0.5929 0.1813 -0.6709 -0.0337 1.5886 0.7566 -1.7852 0.5909 -0.8601 -0.3614 -1.6315 0.3889 -1.0622 -0.4377 2.6208 1.7429 -2.7815 1.233 -1.3501 -0.2439 -2.5028 0.8742 -1.705 0.1056 -0.4266 -0.1855 0.0714 -0.0429 -0.0442 0.0704 -0.0044 -0.2293 -0.0291 0.1991 0.9768 -0.9482 0.0996 0.213 1.0144 -0.9107 0.0706 -0.2889 -0.1198 0.2912 1.7218 -1.72 0.1108 0.3134 1.7788 -1.6458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041357A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.5499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060135479348113367 11471102 20 18334013917200185412 11578080 2 17914867959847200937 12107183 9 17552650148986594363 12236239 1 18202847669043304211 12251169 10 18131070428499743990 12553582 1 18410845547718513926 12670546 56 17918270965377191321 13140716 1 18192146221402321872 13167823 11 18272932730172417279 13544653 18 18187368701097113908 13760787 5 18260553333435077844 13862211 1 18335417946489279850 14115302 16 17386018285660625262 14252887 29 18272095967901784814 14386348 63 17458065975546069483 14576447 43 18269828877545642182 15196674 1 18409730621215670664 15375462 189 18413387627144030202 15536298 74 18273213131760556520 15848702 151 18272092651733338806 17357779 13 17968363598452522085 17834072 33 18272088326690475206 1813 80 18261405407548983684 18186145 218 16877662357238977761 19141452 34 18272650160337749087 200 152 18342172272061423651 20279233 1 16950566583783350307 20645477 70 18333730200124367918 21267235 1 18411708668614931038 21641784 216 17822308838070261260 221490 88 18045506562639200307 2255824 54 18338802346189873964 22646028 1 18272931626439480339 22646028 28 18413669114757995543 23175994 123 17603872208495450605 23402539 116 18410569561377470726 23559900 14 16271383919316857028 26918003 58 17822012008126023890 2871803 45 18186800245301704178 34797466 226 16343429517648393920 465052 167 18412550919948914943 474 4 18194962078944573136 5104073 3 18412826858728144833 573450 72 17775284958826851723 602551 16 15769483339536231534 77492 1 18131356340562773733 83771 10 18409165489540026412 9981440 41 17188680382639298305 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.33 10.05 1.78 0.83 2.55 0.55 -0.03 -3.54 -0.87 -0.99 0.21 0.59 -0.02 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 772.868 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 0.37 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.55 4 -0.63 5 0.12 6 0.36 7 0.18 8 0.09 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 3 donor 1 4 acceptor 6 3 4 5 6 7 9 rings 6 5 7 10 11 14 15 rings 6 8 12 13 16 17 18 rings 18 0 0 0 0 0 0 0 1 2