24728635 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 16 8 8 7 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 13 7 16 10 17 12 31 32 6 7 8 12 18 19 11 10 20 10 11 21 22 23 14 24 25 15 26 27 28 29 30 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 36 37 38 2.5398 -1.7231 0.7516 -5.5819 -1.8006 -3.2162 -1.1153 -1.1632 0.8447 0.1594 0.2073 -4.201 3.3716 4.8647 5.5766 -0.949 1.4347 -3.4714 -3.3239 -1.6918 0.7745 -4.0946 -3.9881 2.9385 3.2071 5.0328 5.3155 6.6466 5.1786 5.4608 -6.2026 -5.7039 -1.5877 -0.0845 -0.6692 2.1741 0.7172 1.953 0.3773 -2.151 2.7479 -0.0607 0.239 0.2001 -0.939 1.4716 0.348 1.526 -0.8845 -0.0504 -0.5881 -0.693 -1.4974 -3.3036 3.2578 1.1431 -0.5758 2.3945 -1.7722 0.7325 -1.006 -1.5922 -0.1008 -1.1776 0.3058 -1.5631 -2.5156 -1.0268 -0.2829 -0.8048 -4.1771 -3.4119 -3.317 2.5439 3.4997 4.1751 -1.1287 0.1539 -0.3926 0.1105 0.3168 0.7896 0.0195 0.1746 -0.5623 -0.265 -0.4199 -0.3604 0.1624 -0.1272 0.9505 -0.1717 0.7501 1.2916 1.5592 0.4015 -0.678 -1.1202 -0.8524 0.2109 1.1296 -1.0968 -0.1759 0.7296 1.0078 1.9322 -0.6668 0.7961 -0.0031 0.4923 -1.2307 1.1259 1.5406 0.4577 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179543B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.9625 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18410574028154274595 11578080 2 17751056180996228884 11680986 33 18196372739060999561 12403260 363 18413389856543708677 124424 183 18113905965695711635 12507560 14 18413952784441869516 12715332 25 18341332270984945783 13140716 1 18268720583052377299 13551218 46 18264486183575791122 13690532 89 18409169909108755861 13862211 1 18410009923092033855 14115302 16 18187093883324980678 14466204 15 18268153059075408609 14911166 2 18339655511293836653 15048467 5 13183019601564898091 15099037 51 18408324384667139183 16945 1 18270422558248288621 20028762 73 18130787910559066551 20510252 161 18126566717783654576 20600515 1 18272380754208681320 21029758 11 18342458123177740469 21501502 16 18125165093528825861 21650355 55 18411412891760790264 2297311 6 18270691849162306078 2334 1 17836940257916587397 23366157 5 17972882737620001484 23402539 116 18271800190372437127 23557571 272 18058742295337063172 23558518 356 17975134558787203639 23559900 14 18271245036212133480 2748010 2 17979094694626996157 335352 9 18410293614429774407 34934 24 18338238296777494572 4340502 62 15267341812159079694 43471831 8 18119815707440881802 5104073 3 18198919187365282715 58807428 26 18051144592051946226 69474 34 18272081713053087728 74978 22 18267309913733573111 81228 2 17914080632391090704 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 336.98 8.99 3.04 0.89 3.05 0.55 -0.02 -3.85 1.76 0.6 0.36 0.47 0.09 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 659.539 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 66 38 28 58 73 14 71 64 41 42 65 5 77 17 72 34 54 48 70 62 39 74 51 75 16 9 67 2 50 79 81 3 76 26 80 40 33 37 20 53 60 31 61 56 68 4 55 32 8 44 59 63 27 45 78 46 10 29 43 24 23 57 22 13 15 69 35 12 25 30 36 21 19 47 6 52 49 7 11 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.33 10 0.08 11 -0.15 12 0.27 13 0.23 16 0.28 17 0.28 2 -0.36 20 0.15 21 0.15 3 -0.36 31 0.36 32 0.36 4 -0.99 5 -0.14 6 0.14 7 0.08 8 -0.15 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 7 8 9 10 11 rings 17 0 0 0 0 0 0 0 1 1