21118330 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 8 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 17 35 19 36 17 19 20 37 20 11 12 26 18 21 21 38 39 21 40 41 13 17 22 14 19 23 15 24 25 16 27 28 18 29 30 20 31 32 33 34 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 11 7 13 17 22 3 1 12 7 19 14 23 2 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 0.2607 -2.9214 0.6548 -2.0973 -4.8989 -5.3079 -0.8332 4.3667 6.3348 5.8223 0.2843 -2.0622 1.5556 -3.2388 2.7792 -3.5788 0.4151 4.0404 -2.3461 -4.6755 5.4463 0.1216 -1.956 1.3964 1.7568 -0.6316 -3.0269 -4.1347 2.9604 2.5794 -3.8995 -2.6924 3.8788 4.8587 0.3568 -3.1027 -5.6181 6.2088 7.1528 6.6632 5.2668 3.0816 2.7678 1.3311 1.2486 -3.2128 -2.0706 -0.0037 -0.6795 -1.43 -2.2335 0.9045 0.7403 0.092 -0.1823 0.9917 -1.2732 1.7577 0.1911 1.5768 -2.2071 -1.3904 1.5529 1.4219 -0.534 -0.5866 -0.6056 -0.6576 0.4332 1.6077 1.6761 -0.8139 -1.8872 -0.4031 0.897 3.63 3.3074 -3.8091 -0.8714 -2.0291 -2.7971 -2.3141 0.836 -0.59 2.2246 -2.0571 -0.7638 1.1573 0.1001 0.16 -0.9947 1.0757 -0.1459 0.3308 -0.4349 0.6907 -0.6625 -0.3286 1.1024 -0.9706 -0.9042 0.1179 0.0566 -1.0131 1.1831 -1.3224 0.4041 0.8983 1.6583 0.849 0.2263 -1.4956 -1.2698 -0.5227 -1.8782 -1.1574 1.6437 -1.3888 -0.4647 -1.8311 -0.9651 1.0148 1.9205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01423D7A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.0172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.281 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11796584 16 18267018354711883882 11809386 21 18114457877251256443 12633257 1 17345485953903102279 12760667 363 18413107277734048911 12916754 54 18334298686047930524 13955234 65 17766845300788062889 14123255 352 9511471008825237139 14251740 79 18113339695421763315 14251751 18 18409446986086688038 14251764 30 18042697267907983843 14347332 77 18259982669303836855 15163728 17 8142094185933155833 18186145 218 14924235927821067316 19784866 135 18410856594490118923 19784866 140 17458344182453503611 200 152 18187371974400406584 23559900 14 18335973281534276677 270888 7 8934735378646940527 316301 35 18126564767568367379 3286 77 18059018422736637617 44062 13 18261954042228739956 5104073 3 18060142054484199168 59755656 520 18043243544977736181 633830 44 15792022129836928716 7062679 13 18410290345564477530 76465 3 18410856594052385934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.03 13.09 3.15 1.37 12.24 0.32 -0.17 14.98 0.7 -2.91 -0.23 -0.03 -0.45 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 737.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 31 68 36 102 71 32 92 91 46 41 80 59 3 61 84 19 45 57 106 44 116 105 40 11 85 111 17 38 110 115 77 55 97 16 37 47 14 12 98 72 13 35 54 93 39 23 56 43 21 28 29 108 81 15 60 76 53 4 112 87 22 99 79 42 103 7 117 5 20 69 100 113 49 83 30 78 70 34 121 26 118 8 94 24 114 123 27 58 88 1 66 50 52 33 65 119 96 6 74 62 63 120 82 64 104 25 9 73 90 67 10 48 109 95 51 89 101 18 107 86 75 122 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 -0.85 11 0.33 12 0.33 16 0.06 17 0.66 18 0.25 19 0.66 2 -0.65 20 0.66 21 0.55 26 0.36 3 -0.57 35 0.5 36 0.5 37 0.5 38 0.4 39 0.4 4 -0.57 40 0.4 41 0.4 5 -0.65 6 -0.57 7 -0.9 8 -0.7 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 3 1 3 17 anion 3 2 4 19 anion 3 5 6 20 anion 4 8 9 10 21 cation 21 2 1 1 0 0 0 0 1 2