8461848 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 17 16 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 19 19 20 21 21 22 22 23 23 24 17 18 19 8 9 6 7 10 18 20 8 25 26 9 27 28 29 30 31 32 11 12 14 33 15 34 14 15 16 35 36 17 37 18 20 21 22 23 38 24 39 24 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 16 13 37 17 1 18 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 0.9845 3.7344 -7.7696 -4.9968 3.7079 -5.6112 -5.7673 -7.0648 -7.2129 -3.6017 -2.8728 -2.8823 -0.7906 -1.4815 -1.491 0.6601 1.5468 2.9603 5.2427 5.0277 6.5241 6.136 7.6035 7.4143 -5.0862 -5.5636 -5.7431 -5.3492 -7.5588 -7.1386 -7.2877 -7.8165 -3.376 -3.4081 -0.9492 -0.9667 1.0307 6.6793 5.9995 8.6037 8.2659 -0.6198 -1.5516 0.0779 0.028 0.9156 -0.9148 1.2506 -1.1594 0.8907 0.0503 1.2228 -1.0992 0.0952 1.2449 -1.0768 0.1184 -0.1818 -0.1327 -0.7171 0.5963 -1.1908 1.4645 -0.311 0.9998 -1.876 -0.4801 1.8826 1.8176 -1.7667 -1.6992 0.3634 1.8008 2.1343 -2.021 2.1654 -1.9804 0.4053 -2.213 2.4904 -0.6575 1.6697 -2.033 0.2752 -0.3233 0.1325 -0.4757 -0.8121 0.3848 -0.4233 0.7092 0.2299 -0.0534 0.6142 0.4259 0.0436 0.7111 0.5269 -0.4509 -0.2645 0.2366 -0.1915 0.5616 -0.2971 0.4485 0.0249 -0.8365 -1.8183 -0.5116 1.2248 -1.1884 0.5286 1.668 0.7839 -0.3663 0.8529 -0.1845 1.0131 1.5099 0.8931 -0.6271 0.6953 -0.0571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00811E1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.2962 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050567348426173515 10087517 78 18411421666337596521 10299344 5 18342738516001631443 10595046 47 18340487776812785881 106641 1 17418368121526882658 10835480 77 18114746061526071816 11315181 36 18131353012691126481 11524674 6 16056876957823074111 11646440 116 16443069386923064245 11719270 70 17632579327594428886 12091667 2 18412546514213938659 12166972 35 17822013111822460132 12236239 1 18408885131075497146 12516196 113 18060700589501286072 12730499 353 14045747024012349404 13533116 47 18187922838173672978 13914758 101 17458058240273208421 13968360 50 17203614757211111526 14123256 10 17775567541562155277 14170010 4 17603305960159951300 14251764 18 18410575093258288264 14251764 46 17675925395469378875 15183329 4 17894344475585926985 15461852 350 18272375307857652703 15716309 27 18343580733192044239 15849732 13 16660364787746931767 16120349 18 18187363268132653524 18335252 98 18411142450581917699 20157964 124 18408324380899711850 20281389 69 18040434386577345620 21150785 3 18131350825793097859 21315763 28 18408884023274550224 22224240 67 16845569824911747654 23402539 116 18411979157233830957 23559900 14 18261671596531696976 23622692 88 16225769627087153175 3009799 131 16660641860402970909 34797466 226 18272939315137692284 3545911 37 18260267443342724048 3633792 109 17968089781555285443 397830 11 15792877678479298825 4073 2 17749397017986610538 4325135 7 18343019995278610301 4339292 15 16988268890395268727 54039377 194 18268988864919028023 5486654 2 16845574222836893950 59755656 215 16008743585332348802 59755656 520 17531242890034050587 6081469 158 17022897922785361678 8209 1 18408885135338738000 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.8 23.93 1.44 0.98 4.17 0.02 0.36 1.7 -1.52 -0.25 -0.05 0.04 -0.19 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1033.516 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 10 7 9 2 11 4 6 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.14 10 0.1 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 -0.15 16 -0.18 17 0.19 18 0.33 19 0.04 2 -0.08 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.57 6 0.37 7 0.37 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 cation 1 5 acceptor 5 2 5 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 21 22 23 24 rings 6 3 4 6 7 8 9 rings 24 0 0 0 1 1 0 0 1 1