3552253 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 35 35 35 28 16 24 16 34 35 34 10 14 8 9 36 37 10 12 11 38 39 11 15 13 16 14 17 18 19 40 20 41 21 42 22 23 21 43 44 26 45 27 46 25 47 48 29 30 28 49 28 50 31 51 32 52 33 53 33 54 34 55 56 57 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 9 10 15 19 40 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8.2783 -1.9187 -0.9241 -6.6728 -7.7747 2.3795 1.3791 1.2107 2.6291 2.2576 3.2109 0.1964 0.2702 1.3889 4.3882 -0.908 -0.736 1.4475 5.3461 -0.6482 0.4437 4.9706 6.6284 -3.0625 -4.0592 5.8772 7.5352 7.1595 -5.0341 -4.0101 -5.9601 -4.936 -5.9112 -6.877 -7.5644 1.5539 0.5112 3.337 2.328 4.7223 -1.6032 2.2918 -1.4291 0.5184 3.9802 6.935 -3.5074 -2.7553 5.5717 8.531 -5.0806 -3.2533 -6.7111 -4.8592 -7.484 -8.592 -7.2749 -4.5487 1.0066 2.2055 -3.7061 -1.891 2.1697 -0.223 0.981 -0.9059 1.1556 0.0637 1.9148 2.9943 3.0843 -0.0496 1.7434 3.9728 4.1609 -1.1574 5.0383 5.1319 -2.4588 -0.9049 0.7678 -0.0511 -3.5074 -1.9535 -3.2549 0.5812 -1.4438 -0.1796 -2.2045 -1.5724 -2.3652 -4.5939 0.0708 -0.8882 -1.1579 -1.8342 0.7316 3.9289 4.259 5.7922 5.9607 -2.6755 0.1042 1.7248 0.2376 -4.5161 -1.7419 1.6656 -1.9471 0.3328 -3.2856 -4.4504 -4.4286 -5.6199 -0.0531 -1.1365 -2.8311 0.7943 1.6831 1.0138 -1.6045 -0.7413 -1.0148 0.1404 -0.0147 -0.7467 0.1475 1.0173 0.6066 -1.686 0.1881 1.8965 0.4439 1.0799 1.934 0.7774 -0.0436 -1.9638 -1.1972 0.6234 -0.1976 0.1359 -0.4255 -1.2551 0.2883 -0.5412 0.2303 0.9745 1.4773 -2.6451 -1.554 -1.8118 -0.5148 1.2864 -0.4662 2.5765 1.1077 2.6321 1.1699 -0.3081 -2.2634 -2.8738 0.8897 -0.5786 -0.3706 -1.851 0.8839 -0.6156 2.5588 1.1407 1.2353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003633FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.1272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11399510 152 17983297316712250601 11456790 92 18272942605610610401 11497681 19 18260833657962148062 11621639 254 8285039451257026369 117089 54 18041286568772783067 12013929 27 17968660398685564646 12342043 65 18188484796121140725 12539747 164 17904482909862218492 12758862 11 18044075887453085188 13383661 66 18261393321358740050 1361 87 16443635726523677819 13782708 43 18187072970976241703 13911987 19 11386373603632715949 14068700 675 18261676978616036972 14400156 188 18268156537555533455 14950920 106 18129668638096964641 15324884 4 17828443103209006533 15467298 65 17829884335636589866 15803439 3 12540700309843713168 15950262 2 12247673894031021374 16120349 189 9655283852778238848 17686467 74 18197199384297889888 19246450 95 17916873405343021057 19304144 158 10087640412486100383 19611394 137 18129374891940559072 21033648 29 16056608612524749085 21716022 299 18114757013687870724 21796203 349 18131632322228879588 2747138 104 18200020752151072842 2838139 119 10159684807477624134 32027 91 18267009721901686775 3552219 110 18410301307123098148 3610482 184 13913419674634499511 3918712 181 11599464451182809195 44802255 64 17324639986503746564 504843 32 17620189837120447492 5104073 3 18056212491291510643 58260988 114 18197219152935724488 6058803 2 17055815298986239661 636775 8 18267306435902963910 6695519 79 15983104014193573558 6703917 75 17042320017410439933 86090 222 17604698014900578203 9896288 288 17841711807674129428 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.7 21.8 7.35 1.77 0.98 3.77 -0.45 -44.99 6.83 -0.57 4.99 -1.93 1 3.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1533.393 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 37 48 25 41 43 14 29 61 2 58 59 45 40 60 57 17 16 54 44 47 31 21 49 15 28 22 30 32 33 18 39 3 12 46 38 11 36 55 42 6 5 23 24 10 13 34 19 50 52 7 56 35 4 20 53 8 27 9 51 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.18 10 0.34 11 -0.17 12 0.09 14 0.31 15 -0.18 16 0.63 17 -0.15 18 -0.15 19 0.03 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.42 25 -0.14 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.09 34 0.63 35 0.28 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 0.14 8 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 13 14 17 18 20 21 rings 6 19 22 23 26 27 28 rings 6 25 29 30 31 32 33 rings 6 6 8 10 12 13 14 rings 35 0 0 0 1 0 1 0 1 1