25162509 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 16 16 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 3 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 18 20 20 21 22 22 23 25 25 25 26 27 27 27 28 28 28 29 29 29 4 5 9 13 11 14 21 29 19 24 12 19 33 27 28 15 24 37 19 25 30 14 18 17 22 20 17 21 18 23 24 31 32 23 34 26 26 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 19 25 30 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 5.3982 -6.0789 1.0906 6.5736 4.8688 -6.4144 0.6157 -4.4617 5.7232 0.4146 -6.5715 -3.7135 4.1182 -4.3187 1.7633 -1.5306 2.7854 -2.3181 -5.8342 -3.5202 2.0742 4.4291 -2.1313 -0.0822 -8.0848 3.4071 4.6102 6.5411 0.6467 -6.2978 2.6048 -1.8779 -3.9445 -3.9669 5.4599 -1.5375 -0.2493 -8.4141 -8.4149 -8.6091 3.6567 4.0385 5.0194 3.9449 7.4394 5.9616 6.8724 -0.1654 0.268 1.4611 0.983 1.5905 -3.0212 0.4607 2.2779 -1.9782 2.0136 -0.9271 1.031 -0.311 -0.1305 0.1674 -0.1971 1.367 -0.7364 1.1188 0.2067 0.0527 -1.0646 2.4367 -2.0835 -1.5443 2.3087 0.9907 -0.2443 -2.4876 1.4237 -0.068 -3.6351 -0.416 1.2585 -0.8716 -1.6685 3.3816 -1.882 3.1531 -1.0691 -0.003 -1.2682 0.4147 -3.5354 2.251 1.7746 0.5774 -0.2326 -0.9932 0.2042 -4.3251 -2.8858 -4.2029 -0.3166 -0.0411 -0.7736 -1.005 -0.7307 1.2287 -0.1507 0.705 1.382 -0.3979 -0.3101 0.2297 -0.4509 -0.1628 -0.4796 -0.2189 -0.3721 0.2142 0.6375 -0.586 -0.6659 -0.637 -0.6216 -0.2434 -0.1618 -0.7443 2.2834 1.9552 0.4344 -1.3332 -0.2142 0.5799 1.1704 -0.8872 -0.695 -0.9622 -0.5275 0.8558 -0.3716 -0.8629 -0.8883 1.8539 3.2362 2.4755 1.3544 2.0131 2.9625 0.1894 1.1368 0.8953 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017FF30D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.9495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411411843672966160 10074138 170 18120635075975044754 10316853 100 18412543253927702504 10835480 77 18336825282813255205 11646440 116 17775564252308823392 11719270 70 18409446990112662470 11963148 33 18335135440114425795 12166972 35 8070017874987350215 12516196 113 18273495667642045249 12596602 18 17418098689680655275 12730499 353 18131634474461181654 12838862 33 18338220631914596639 13402501 40 18408610266449295331 13692114 37 18271800250988198470 13914758 101 14924215002792934421 14068700 686 18339362955275394893 14461889 52 18410571786144254075 1454969 45 18409733997160010789 146900 427 17846498114854450194 14840074 17 18059853961748862375 15082195 135 18041582277038082286 15183329 4 16226052180511897671 15927050 60 17619917596360061060 18608769 82 18341614849936608316 21130935 74 18200597995481478255 21197605 99 18339650043495150142 21623969 137 18413671300843452374 21781051 124 18410017637523269082 22079108 93 18201997746570805724 22149856 69 18270978864219651825 22224240 67 18272082829174612410 22956985 138 17827909634491359682 23516275 137 17273441442478743431 23559900 14 18047472227568163862 239999 70 18199755743493737790 249057 3 8502368928240903529 3004659 81 17894356583257236917 32027 91 17684922506052345463 3383291 50 18114189670657930851 34797466 226 16128658561188580564 4073 2 18335428924609914929 4093350 32 16988567870429198876 4325135 7 18408608067051344444 4340502 62 18343861117737626534 437795 51 17703787054603549104 484989 97 18339936930916468430 5104073 3 18269836415297357105 5109719 28 18059289980449850328 54076057 255 13973958839897783682 5486654 2 18412269453915034174 59682541 35 18341044207528344928 6004065 56 18339079410577699081 6328613 192 11743834789599226266 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.22 19.86 3.06 1.24 13.61 1.86 0.69 -2.02 4.11 -0.75 -0.25 -2.02 -0.17 2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 94 113 63 75 7 58 100 28 87 96 99 22 106 69 90 42 95 82 56 48 10 76 35 119 43 125 103 79 20 50 24 80 72 121 33 97 120 93 30 15 65 128 55 37 68 89 47 126 73 5 70 122 57 17 12 40 71 102 59 98 49 6 19 18 107 86 3 123 74 111 23 84 92 78 81 8 108 46 110 21 16 116 27 67 29 101 118 11 83 124 61 38 2 4 109 114 53 105 45 14 91 104 31 112 41 32 25 60 9 66 52 54 44 85 115 34 77 51 39 36 26 117 127 64 62 88 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 -0.55 11 0.29 12 0.12 13 -0.01 14 0.1 15 0.12 16 0.09 17 -0.15 18 -0.15 19 0.57 2 -0.33 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.54 26 -0.15 27 0.36 28 0.36 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.65 41 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.55 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 14 16 18 20 23 rings 6 13 15 17 21 22 26 rings 6 2 8 11 12 14 19 rings 29 1 0 1 0 0 0 0 1 4