151289 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 8 7 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 11 5 8 11 5 12 15 6 13 29 6 24 7 9 10 9 25 26 27 28 13 16 14 14 17 18 19 30 31 32 20 33 22 34 21 35 23 36 21 37 38 23 39 40 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 5 2 3 6 24 3 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 -2.2653 -0.9408 -1.4527 1.5368 -0.4637 0.8791 1.6855 -0.0111 1.253 2.8769 -1.9524 -2.4035 2.7581 -2.6688 -1.3274 4.0475 -3.1627 3.7584 -3.6333 5.0546 4.9103 -4.1225 -4.356 -0.286 0.2478 -0.4913 2.0546 1.0282 1.1891 -2.2837 -0.6043 -0.9819 4.1743 -3.016 3.6473 -3.8373 5.9592 5.7051 -4.684 -5.1006 2.6374 1.5234 -0.8262 -1.1847 0.2421 0.0084 0.9904 2.6582 2.4218 0.3611 1.6066 -0.8204 -1.0001 0.3468 -1.9552 0.8129 -1.962 -1.9294 0.3646 -0.1069 -1.4565 -1.9481 -0.7841 0.4512 2.7311 3.5971 3.0927 2.6545 -2.0732 -2.1704 -1.7463 -2.851 1.8621 -2.9017 -2.9811 1.2678 0.2372 -2.1538 -2.8497 -0.7685 -0.7093 0.8349 1.3171 0.6754 1.398 0.7649 0.2156 0.993 0.1374 -0.2387 -0.1176 0.3098 0.0625 -0.4253 2.2309 -0.8806 -0.0171 -0.2452 -1.4477 -1.1939 -0.8797 -1.0334 -1.7509 2.4622 2.056 0.6989 0.4636 -0.9109 1.0078 2.7201 3.0273 1.7038 -1.1317 0.5107 -0.0024 -2.0169 -1.6881 -1.1322 -1.2603 -2.5409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00024EF900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.2307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.936 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16588011420954827447 10764073 3 17399000039609543553 11640471 11 14057262247359118737 12363563 72 18201725063054552964 12553582 1 18412547612908265883 12670546 177 18333731303972706822 12788726 201 17984984799871184665 12892183 10 10807932699717914165 13544653 18 17346591997679970706 13583140 156 13686026319870350170 13911987 19 17619076469822575500 13994607 96 13695882401883097687 14576447 43 18343301483488492942 14790565 3 17837214770799914513 14856354 85 12966834772410987156 15163728 17 15865457373558669503 15209294 21 7853568011336643030 15420108 30 16318353656275670816 16752209 62 18336818706569127554 16945 1 18187078481609459833 17349148 13 18260543386649516642 17357779 13 18337113465948009440 1813 80 15482674610534165496 18186145 218 18040703801770789451 19784866 240 17418095455496441255 19862831 5 18187085040124565346 200 152 18343587339131235726 20739085 24 11023829496440590618 20775438 99 17479423057056305111 20775530 9 16698337671785102623 20871999 31 18408604734082823821 221357 26 18409722993754608519 221490 88 18339361997296883090 22182313 1 17900263309934728809 22393880 68 18337952290720777190 22907989 373 17823723981963569966 23114952 82 18044657743915378485 23379529 103 18129662031472770255 23402539 116 18341900654108614286 23559900 14 18338508737904308208 27216 239 8358247138351810549 2748010 2 17686061995055975265 2838139 119 15213287634457299734 3323516 105 18264478663108414031 4028521 119 17240762878151350231 46194498 28 17898002679968814095 463206 1 18200308939244282711 474 4 11386629832992048607 6669772 16 17482550090122781644 70251023 43 18270961366343519931 7097593 13 10952045646021132204 90316 7 12751241415243843563 9709674 26 18336543931688449585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 9.1 2.67 1.54 5 1.04 0.29 -4.8 -5.87 -0.61 0.31 -1.01 -0.46 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.203 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 11 0.54 12 0.1 13 -0.15 14 0.09 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 -0.15 22 -0.15 23 -0.15 29 0.27 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 5 0.85 6 -0.33 7 -0.18 8 0.3 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 6 7 10 13 rings 6 10 13 16 18 20 21 rings 6 12 14 17 19 22 23 rings 6 2 3 5 11 12 14 rings 6 2 5 6 7 8 9 rings 23 1 0 1 0 0 0 0 1 1