70288560 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 14 14 14 11 8 22 8 5 6 7 15 6 8 16 17 18 9 10 11 19 12 20 13 13 21 14 23 24 25 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 4 5 6 7 15 3 1 5 4 8 6 16 2 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 -2.7836 3.2638 4.5527 1.2569 2.1984 2.0229 -0.2127 3.4617 -0.7627 -1.0384 -2.1385 -2.4141 -2.9641 -4.4425 1.5917 1.7833 2.8206 1.51 -0.1171 -0.6242 -3.0418 4.1091 -4.8874 -4.6728 -4.9332 -2.4933 -1.5191 -0.1234 0.662 0.11 1.5939 0.5065 -0.5045 -0.7626 1.6308 -0.9074 1.4858 0.2168 0.1045 0.6335 -0.3281 2.1746 2.1086 -1.6382 2.6253 2.373 -1.9239 -0.5022 -0.3428 1.0837 0.275 -0.7827 0.4893 -0.4965 0.5334 0.3961 -0.3044 0.093 -0.1244 -0.3053 0.055 -0.1261 0.0541 0.2436 -1.5317 1.4362 -0.0531 1.2003 -0.1285 -0.4494 -0.1307 -1.0722 -0.5521 1.2162 0.2148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043084B000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.0087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.351 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412819188112193288 11132069 177 18409725179618428033 11769659 78 18334853973721328923 12032990 46 18335707152269511833 12119455 92 17346595245129115677 12251169 10 18413389843078337257 124424 183 17988921167293667857 12500047 106 18335128744423110085 12932764 1 17313371344779123821 13296908 3 18263362649825870779 13581323 91 18410293596806955636 14115302 16 18186809092717900437 14144814 61 18336543815898392952 14252887 29 18130509648143208050 14965852 173 18409447015824145107 15219456 202 18129662993523578588 15653759 3 18412543214972342392 16945 1 18335129865541319573 17804303 29 18411142419825738213 17834074 16 18411421695826808914 18186145 218 16370999775851250917 19141452 34 18342177786910584815 19422 9 18188776166000868068 200 152 17632283580514843493 20201158 50 18343019969466692734 20279233 1 18343302552692626390 20281407 28 18410862057556676570 20281475 54 18334293167478918718 20361792 2 16660639678485777060 20510252 161 18271242703691782569 20871998 184 18271807968663958583 21501502 16 18338238300592420236 22445834 79 18114174199045675475 22485316 2 18259980466433779506 23402539 116 18271516542786008797 23463225 33 18408324401604220293 23559900 14 18340199799498688792 2748010 2 18337386170722847013 42 15 18410294704982247537 43471831 8 18115304445660362427 449060 23 18259981600057349154 474 4 13613943557271275082 5104073 3 18339641251722774656 57812782 119 18343016683647860725 69090 78 18272645753743358391 7364860 26 18338518676532711572 8809292 202 18334860545174461203 9709674 26 18342177760639731790 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 278.24 7.53 1.95 0.73 2.88 0.6 0.01 1.9 -0.86 -1.04 0.03 0.19 0.02 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 578.99 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 10 4 6 2 9 3 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.14 14 0.14 15 0.1 16 0.1 17 0.1 18 0.1 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.5 3 -0.57 4 -0.07 5 -0.1 6 -0.2 7 -0.03 8 0.72 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 6 7 9 10 11 12 13 rings 14 2 1 1 0 0 0 0 1 1