40490666 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 12 31 11 32 13 33 34 15 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 20 48 21 49 50 22 51 52 23 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 6 5 24 2 1 5 1 7 4 25 2 1 8 6 30 10 11 32 1 1 9 7 31 12 15 35 1 1 17 15 44 19 20 48 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 50 51 52 53 54 55 0.6755 3.0486 3.6868 -0.7426 -0.0631 -1.1576 -0.0966 -2.6492 -0.8681 -3.4325 -2.924 -0.3145 -3.6192 -3.0859 1.1467 -3.8264 1.3749 -3.3299 1.9186 2.3662 3.8554 4.3579 3.6786 -1.3084 0.0965 -0.7489 -0.696 0.9297 -0.5514 -3.1049 -1.9345 -4.4969 -1.8452 -3.1109 -0.956 -4.698 -3.4936 -2.0127 -3.2039 1.6207 1.6553 -3.6907 -4.9018 1.0917 -3.4841 -2.2624 -3.8706 2.0652 1.749 2.1834 4.0526 4.4484 4.1996 5.4356 2.6029 2.5354 2.0897 1.3608 2.6523 1.3144 3.2592 0.4671 3.3904 -0.8129 2.4216 1.0772 -1.9817 -0.084 -1.456 -2.1569 -2.5845 -3.1789 -3.95 -2.8967 -1.5231 -1.2724 0.099 1.2302 3.0008 0.7558 4.2782 2.7547 0.276 1.0292 4.3336 -0.7793 2.6134 0.9656 0.9853 -2.859 -0.0382 0.0321 -1.5183 -1.571 -2.5477 -1.2155 -2.4883 -2.5117 -4.2072 -4.0907 -4.0676 -4.7418 -3.7032 -0.7417 -1.4289 -1.3914 -2.0412 0.2147 0.1902 2.8154 1.2075 -1.4561 0.5999 1.0349 1.0725 -0.2512 2.3088 -0.4396 2.1603 -0.936 -1.3696 1.8046 -0.6519 -1.0764 1.5103 -0.3582 0.4353 -0.8061 -0.7581 -1.1667 -0.8994 -1.3474 -0.6172 1.8886 0.1612 -0.2887 -1.1085 2.6423 3.1352 -0.1498 2.3665 -1.0425 -1.2444 -2.4472 1.7629 -0.8497 0.4318 -0.8616 -2.1608 2.4206 1.3017 0.7252 -0.5582 0.6474 -1.8806 -0.5936 -0.2785 -1.4716 -0.7156 -2.2454 0.1739 -1.4114 -2.426 -1.1725 -0.9693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269D6AA00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.3859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 49 17541893953592616840 12054548 360 18341324570008428655 12467345 10 18122060901446666428 13383661 66 17556893478328579878 14251757 17 18130217272001397488 14251757 5 18341331081405566311 17977149 70 17980755257775145855 19930381 70 17906169908116538591 20429585 67 18334872618791435857 20600515 1 17406233695963869275 21304303 94 18194382434648178485 22907989 373 17753079307839113708 238 59 18118417137508849592 463206 1 18268150859967574672 574716 61 17976261231418810109 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.61 5.32 2.01 2.62 1.18 -1.02 0.13 5.09 -3.57 0.55 0.27 0.2 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 870.605 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 5 97 81 20 60 61 1 109 55 140 4 35 59 119 33 69 136 93 127 101 31 96 37 117 114 53 17 79 122 120 107 34 102 126 40 46 8 63 90 91 14 115 24 139 32 18 50 62 111 66 57 3 118 95 98 137 86 121 104 70 123 85 6 73 76 7 133 128 15 84 47 48 82 49 43 74 26 51 29 88 89 106 135 129 71 27 65 113 68 105 131 52 83 58 108 138 54 30 56 125 132 80 25 22 64 44 100 92 36 41 99 11 77 112 124 75 87 38 45 67 94 19 13 130 141 9 116 21 42 10 103 39 16 28 12 78 72 23 2 134 110 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe 23 2 2 0 3 3 0 0 1 1