60159719 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 17 16 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 25 26 26 27 28 28 29 29 30 30 31 27 24 26 19 8 8 12 14 37 13 19 40 23 10 11 14 13 32 33 12 15 16 34 35 36 17 38 18 39 18 41 42 20 21 22 23 43 25 44 24 25 45 27 28 29 30 46 31 47 31 48 49 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 2 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 39 40 41 42 43 44 45 46 47 48 49 6.752 3.8052 -1.143 0.8658 0.7425 -5.7396 -2.3805 0.8733 -4.767 -4.4388 -4.1282 -4.7573 -3.6463 -5.7531 -3.0719 -4.3813 -2.685 -3.331 -1.2155 0.0044 -0.1088 1.2631 1.0367 2.2954 2.4086 4.6462 5.894 4.0024 6.4977 4.6062 5.8538 -3.8757 -5.3697 -3.4781 -4.2081 -6.4632 -6.3604 -2.5544 -4.8835 -2.3614 -1.8699 -3.0138 -1.0756 1.3708 3.3758 3.0341 7.4697 4.106 6.3239 1.0745 -0.1836 3.1872 -2.2569 -1.0731 -0.9394 2.311 -1.1583 0.6318 1.9425 -0.6092 -1.5782 2.8759 0.3964 -1.0023 -2.9261 -2.347 -3.2924 2.5169 1.843 0.67 2.3836 0.0374 0.5781 1.7513 -0.5105 0.0306 -1.3467 -0.2644 -1.6415 -1.1005 1.8039 2.4494 3.8364 3.0679 1.0579 -1.3918 -0.2792 -3.6629 1.7845 -2.6555 -4.3314 0.2113 3.3001 2.2004 -1.7912 0.1481 -2.294 -1.3306 0.8781 1.6479 -1.4502 1.4751 3.3196 0.8143 0.3053 2.0769 -0.4156 -1.0122 -0.6928 0.0917 -0.079 0.5146 -1.5385 0.0727 -1.5679 -0.7738 -0.4236 0.0909 0.8371 -0.172 1.3203 1.0572 0.3112 0.1077 -0.2023 -0.8044 -1.4247 -2.0268 -2.337 -1.9434 -1.2972 -0.5783 0.8417 0.991 1.4711 -2.1624 0.6907 1.172 -2.2171 -0.8119 1.0291 -0.7461 0.099 -0.5886 -1.6836 -2.7364 -3.2886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F6E700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.994 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 296 17339544304498822470 11014199 57 17979907538916568151 11135609 12 18342746251264280741 11135609 99 18268423526768500678 11370993 144 17346592006739423521 11621639 254 17241065270373394868 117089 54 18123761017518922407 12422481 6 17775290486159559863 12553582 1 18262777650053625457 12633257 1 14836126610652168503 13402501 40 17988928833747137799 13726171 33 18194408796762081505 14114206 34 18041821983668984975 14251757 5 18411420605074005479 14279260 333 18114172009092974482 14767858 380 17531252751104420704 14856354 85 18114466746854964811 15001296 14 18262508329660393017 15064986 96 18129966537150603427 15082195 135 18338252535285255684 15183329 4 18410853269937947174 15361156 5 17988638631476022228 15537594 2 18113897126906445369 16110190 28 18271248317393107069 17909252 39 18126570243730329928 19311894 1 18264480874706205907 19319366 153 17460311049794462459 22393880 68 18260540121979051281 23559900 14 18059564823706788312 2838139 119 13840260390670925894 3117164 225 11167643387906637238 4058900 60 17335911088742513753 437795 70 18410020956773437402 4435113 14 17845670191252642798 44880168 125 17917710232170662271 508706 21 18272360988943369599 6898599 12 17896878742715294365 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.13 16.06 3.49 2.02 10.04 0.1 0.72 -4.54 -4.1 -4.21 -1.14 2.01 -0.83 1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1316.036 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.7 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 19 51 40 114 75 124 22 61 97 4 113 53 93 83 109 12 32 86 103 102 106 110 41 43 87 95 20 66 7 39 56 96 14 57 98 123 59 71 126 80 88 112 127 1 69 45 64 125 117 122 15 26 34 5 115 121 24 111 100 99 60 92 91 82 17 11 89 129 73 18 25 81 120 31 119 52 42 107 94 3 72 23 36 118 37 108 130 21 104 44 38 27 50 90 47 33 10 105 101 68 84 13 116 35 48 30 77 65 16 85 70 8 55 6 63 49 79 28 9 62 76 46 29 74 67 128 78 54 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 0.18 12 -0.15 13 0.3 14 -0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.2 20 0.09 21 -0.15 22 -0.15 23 0.13 24 0.1 25 -0.15 26 0.1 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 36 0.15 37 0.27 38 0.15 39 0.15 4 -0.52 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 6 0.03 7 -0.73 8 0.91 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 5 6 9 11 12 14 rings 6 11 12 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 2