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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 1.8345 -1.1127 -7.6189 -7.3932 0.5728 2.74 4.3382 -2.8389 0.72 -0.5496 0.4846 1.7006 2.841 -0.1041 1.5695 4.1144 -1.5144 -0.6499 5.6108 6.2117 5.2559 1.5068 0.8033 -0.6 -4.0059 -0.7013 0.3767 6.2694 7.5344 -5.264 -6.4128 -3.8967 -6.3033 1.1801 -0.1605 7.5808 8.2056 -5.0449 -8.6891 -8.5908 -1.0484 -1.5327 3.6742 5.3982 -3.0102 2.347 1.2061 -1.3074 -1.5866 0.3392 5.7837 8.0334 -5.3542 -2.9592 1.8842 -0.5166 8.1208 9.226 -4.952 -8.649 -9.6297 -8.5884 -9.4377 -1.0245 -0.2682 -0.2399 -0.5091 0.7915 2.3829 -0.8316 -0.1381 -3.8716 -0.0297 2.208 0.1766 1.0941 -1.3781 2.968 0.5134 -0.1752 2.865 -1.0597 0.1878 1.1709 4.3678 -1.4571 -2.5443 -0.241 4.2592 5.0116 -2.2627 0.2399 -0.1783 -0.2879 -0.4099 -0.4296 -2.7165 -3.7551 -2.1864 -0.9554 -0.506 -0.7012 -0.0791 0.4367 2.34 -1.5602 2.2433 -0.0339 4.9657 -0.5695 -2.5688 4.7558 6.0961 -3.2214 1.1926 -0.0552 -0.4763 -2.8325 -4.694 -3.1024 -0.9213 -0.63 -1.7965 -0.414 1.0168 -0.3911 0.1478 -1.0063 0.2503 -2.6109 0.888 0.0305 -0.6469 0.5793 2.8034 1.3273 0.9732 0.3502 -0.0385 1.8457 0.5227 -0.523 0.1503 1.4764 -1.1198 -1.3009 -0.9202 0.5775 2.8963 1.2734 -0.2142 1.5269 1.0761 -1.3984 -1.7836 0.3857 -0.3984 -1.5948 -1.7839 3.3344 1.7841 -1.8758 -2.0662 -2.3812 -0.5785 -1.9578 2.1828 1.8236 -0.4251 -0.9387 1.5768 0.2314 3.3721 0.4541 1.9135 1.1132 -1.2504 -1.9367 1.4624 -2.1283 4.1518 1.3729 -2.1018 -2.4385 -3.4569 -0.6253 -0.0982 -1.9077 -2.5767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.7765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.366 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17676487263339182295 10190206 1 18187088312547137077 10369192 42 16515401885049612583 10483366 6 18272091586634528318 10693767 8 18202277026370939399 11115154 58 18060142046205857913 11297750 10 17539433306514943554 11607047 403 17058346318766331288 11720765 8 17987795344718108953 12202916 173 18342462530653119022 12539745 222 16199880457901517560 12788726 201 18337400340500348032 13383668 362 11095008584713757623 13540713 4 17974858576994095752 13636023 51 14763201532226334067 13911987 19 18187090533177059082 14068700 675 17203334403268337328 14931854 50 18334013869596953148 15160629 131 18057337097564884574 15198563 99 18341338777565734588 15324884 4 17607534819319838545 15351339 4 18188205399602555648 15439362 3 18055347200224455201 15629462 23 18341629087394518513 15773216 30 17749666268954419955 15775530 1 17542223905569726320 15927050 60 17691140240397404648 15968369 26 17977949317746040920 16090146 7 17678483942527884946 16992610 120 10881692265727651658 19301676 85 18341060653027459590 20105231 36 18340772624579131207 20465049 17 18336260228156702747 20775438 99 17912343618424398934 21033648 29 17751912764799426729 23536364 44 18337668611867376060 249057 3 18201437021389566095 3388396 114 18264498299878421298 4015057 19 18268724964272525160 44802255 64 16371593465471672706 45266715 3 18409161135076126610 5219985 9 17918277541025057268 5758199 1 11891332058336111389 58902169 19 17775279513441590261 6086070 43 18336545023143192339 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 774.8 21.38 4.58 2.79 14.91 5.29 -1.03 -11.25 25.28 -3.62 -4.1 0.29 -2.48 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1755.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 397.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 20 85 46 96 81 89 97 76 91 48 80 49 98 63 32 74 31 40 87 50 60 75 99 56 92 62 84 28 58 54 103 45 61 24 27 53 82 47 100 59 86 64 77 67 95 93 101 52 102 104 29 51 42 44 41 55 57 90 78 43 16 35 70 72 65 21 23 71 37 19 6 11 94 88 39 17 18 13 66 34 73 7 36 4 83 38 22 26 30 69 68 3 12 79 25 5 10 33 2 14 15 8 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.57 10 0.5 11 0.12 12 0.63 13 0.53 14 -0.14 15 0.18 16 -0.24 17 0.57 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.16 35 0.16 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.36 40 0.28 42 0.15 43 0.27 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 7 0.03 8 -0.55 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 7 16 19 20 21 rings 6 11 15 18 22 26 27 rings 6 19 20 28 29 36 37 rings 6 25 30 31 32 33 38 rings 6 3 4 31 33 39 40 rings 6 5 6 11 12 13 15 rings 6 9 14 23 24 34 35 rings 40 1 0 1 0 0 0 0 1 30