55419358 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 16 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 30 31 31 31 12 16 13 14 14 19 25 30 26 31 15 19 41 12 17 10 11 32 33 12 34 35 14 36 37 19 20 38 18 39 40 17 23 24 21 22 42 43 44 25 45 27 46 28 47 29 48 26 27 49 29 50 51 52 53 54 55 56 57 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 13 2 19 20 38 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 0.152 -3.1837 -5.206 -1.4542 3.983 3.9013 -1.6826 -0.4756 -3.1089 -1.7773 -3.8068 -0.7451 -3.4147 -4.1691 -0.4598 0.9936 0.5198 0.7003 -2.0795 -4.1563 1.8193 0.6589 2.0006 1.0753 2.8968 2.8554 1.7365 2.5332 2.078 3.9452 3.8703 -2.9449 -3.7746 -1.3663 -1.9563 -3.2043 -4.739 -4.0191 -0.2668 -0.6222 -2.2554 -3.6121 -5.1404 -4.2957 1.7961 -0.2052 2.3616 0.7283 1.6968 3.3142 2.505 3.8988 3.1416 4.888 4.8053 3.0392 3.7911 -3.2162 0.0377 0.0048 2.1824 1.6208 0.1696 2.6966 -1.0828 -2.1439 -1.3876 -1.9735 -1.7777 1.3973 -0.5372 3.4536 -2.9111 -1.7202 2.5831 2.119 1.3981 2.5026 1.8542 -3.6707 -1.2763 1.6929 0.964 1.0447 -3.2089 -2.0275 2.3974 -1.185 -3.2136 -1.7885 -1.546 -0.3081 -2.3792 -2.5513 1.9258 3.9821 4.2124 2.5704 0.8229 0.9288 2.4164 3.0889 1.9093 -4.5935 -0.3534 0.4791 -3.7813 -1.683 3.4702 2.0696 2.2206 -1.6653 -1.7176 -1.2316 -1.2177 0.4954 -0.6131 2.0513 0.5651 -1.804 -0.2014 0.0888 -1.9049 -2.0182 -0.5538 -0.9918 0.8778 -0.2533 -0.3358 0.2559 0.8148 -0.7234 0.995 2.205 0.1055 -1.9119 0.873 2.0345 -0.2541 -1.4427 -2.2716 2.0791 2.6542 1.7609 -1.3585 -2.0822 -2.7012 -3.0237 -1.9426 0.267 -0.5459 0.1292 0.6047 -1.1095 -1.0309 2.9629 2.1027 2.5819 1.0177 -2.5688 0.4293 2.4907 -3.1986 2.5727 3.592 1.545 2.4294 2.289 -1.6598 -1.8283 -0.2686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034DA1DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.4 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12035759 4 18413108368486625271 12156800 1 15694860623557179300 12422481 6 17753853239608075880 12788726 201 17180255920336492150 133893 2 17750524991671274212 14117953 113 17547850751267980517 15297060 5 17345207618362939859 16120349 306 18341888636526629985 19930381 70 16759165000038334631 20905425 154 17829916242552076340 2818148 4 18265336105678582814 35225 105 17175776436649554946 445580 8 18339649927751792989 463206 1 18335150777805831369 469060 322 17895190060526825637 57091435 65 18410292462972408947 6287921 2 18128255575817141419 9981440 41 17118884492546173348 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.51 7.53 4.95 2.55 4.57 0.83 0.5 -1.15 0.6 -2.01 0.89 -0.83 0.51 -2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1259.501 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.6 Conformer RMSD 7 2012.01.18 1.6 Diverse Conformer ID List 6 2012.02.08 1 63 126 25 13 88 41 5 122 42 6 60 71 127 48 9 94 26 91 33 101 3 123 36 27 58 49 77 82 80 92 21 93 2 65 34 32 124 40 15 69 20 106 66 47 43 4 54 125 98 84 86 24 83 22 62 70 10 44 102 50 121 64 99 11 16 28 45 39 12 57 56 73 35 75 30 108 72 52 105 103 29 90 109 23 114 31 81 55 89 8 79 68 117 76 104 61 111 59 96 107 51 78 118 97 53 14 17 119 74 110 120 19 100 113 18 87 67 85 38 95 129 112 37 115 128 7 116 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.18 11 0.06 12 0.2 13 0.34 14 0.66 15 0.44 16 0.04 17 0.23 18 -0.14 19 0.57 2 -0.43 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.28 4 -0.57 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.36 7 -0.73 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 8 12 16 17 rings 6 16 17 23 24 28 29 rings 6 18 21 22 25 26 27 rings 31 1 0 1 0 0 0 0 1 4