60615163 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 58 59 60 61 62 63 16 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 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 2 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 22 22 22 23 24 25 25 26 27 27 28 28 29 30 31 32 32 32 33 33 33 24 26 8 14 21 29 32 30 33 20 21 51 23 24 9 10 34 12 35 36 11 37 38 13 41 42 13 39 40 43 44 15 16 18 45 19 46 18 19 20 47 48 49 50 22 23 52 53 26 25 27 28 54 29 55 31 56 30 31 57 58 59 60 61 62 63 1 1 1 1 2 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 56 57 58 59 60 61 62 63 2.1324 -1.915 5.03 -1.5465 -3.5686 4.0721 2.6435 -2.7138 -2.8572 -4.0736 -5.0027 -3.7863 -5.1444 -0.5613 0.2888 -0.0327 2.196 1.6674 1.346 3.6701 4.7275 5.0368 3.8058 1.6957 0.3386 3.7242 0.0422 -0.6762 -1.2691 -2.284 -1.9875 -0.4524 -4.5456 -2.2505 -1.8746 -3.2374 -4.5347 -3.9386 -3.9231 -3.3223 -4.6103 -5.989 -5.7596 -5.6713 -0.1178 -0.6778 2.3171 1.7461 4.0023 4.2062 3.8895 5.6878 5.5994 4.496 0.8647 -0.5176 -2.7257 -0.8547 0.2911 -0.0117 -5.5086 -4.65 -4.3466 2.7697 -3.3713 -0.3382 2.22 2.7959 -1.3174 1.5003 -2.2424 -2.151 -2.3522 -1.2136 -1.0125 -1.1208 -3.1717 -3.896 -2.2442 -2.7653 -3.6926 -2.0411 -2.5487 -0.3015 0.8745 1.5311 2.123 2.2961 2.1746 2.1743 2.5848 2.3416 2.6303 2.7519 1.9237 3.0889 -1.3108 -2.0084 -3.103 -3.3175 -2.3557 -1.0195 -0.0529 -0.2657 -1.3608 -0.2519 -2.0085 -4.6188 -1.6839 -4.2628 -1.3176 -2.5757 -3.3541 -1.2128 0.5228 1.6163 2.3209 1.9518 2.6647 2.9673 1.8619 2.7281 0.9464 3.1873 2.2671 4.0477 -2.4201 0.1947 1.6902 2.7008 0.8827 -0.1845 -0.227 -0.1426 -1.6613 0.5455 0.1371 -2.0699 -1.3804 0.2554 -0.5804 1.1533 0.3797 -0.5183 1.2155 0.4467 0.5003 -0.406 -0.9727 -0.8917 -0.4302 -2.1897 0.9273 -1.3426 1.3726 0.4604 -0.8972 3.5667 -0.1144 0.2098 -2.1265 -2.054 0.2996 1.6338 -3.157 -1.8124 0.5254 0.5914 -1.6403 -1.7516 -1.2824 1.8247 -1.1771 1.9212 1.491 -0.0686 -1.1786 -1.2153 0.1724 -2.9321 1.599 -2.4137 -1.6622 4.5833 3.5686 3.3409 0.3974 -0.831 -0.6052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039CE9FB00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17829076504354710764 10675989 125 18048038767861368076 11513181 2 18058726892946718943 12156800 1 16700639821869156659 12355185 1 17844245353269186980 12788726 201 18198638802629964556 13111901 51 18336266824799597684 13165054 235 18267002991539968951 1361 2 17254545007630280989 13761468 95 16383443121116187188 14117953 113 17400070877450172735 14932702 115 18341897436809176081 15001296 14 18262520423797733465 150020 26 17831021595435829243 15297060 5 18059290933700065570 20764821 26 18190197718988249262 21133410 38 18272369712116554967 21315764 371 18200873985732237296 27425 322 15358525509994494911 3027735 51 18340216262192223605 338550 245 18335144171813775109 3493558 16 18260551151291537391 45266715 3 17552326167345880181 463206 1 18337388219206495524 469060 322 17458907020437426382 6287921 2 17264418634604946403 66674814 147 18114732806834568086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.53 9.71 6.08 2.29 0.4 1.85 -1.09 0.77 2.21 -1.59 0.29 -0.18 -1.87 -2.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1372.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 76 87 62 84 73 40 1 6 115 68 77 42 129 90 33 28 44 108 2 126 114 59 98 17 13 71 52 4 29 72 18 35 27 121 127 16 36 113 85 56 101 94 109 7 26 10 105 117 74 24 116 118 80 92 106 61 99 14 83 79 15 100 20 64 119 49 111 66 19 50 124 103 123 39 95 57 58 110 43 21 48 54 86 23 12 81 22 122 46 9 78 96 93 125 37 67 60 69 41 34 102 91 97 107 82 53 38 30 11 112 89 55 70 65 88 45 32 104 47 31 128 75 25 51 120 63 5 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.08 14 0.08 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.44 21 0.57 22 0.24 23 0.05 24 0.33 25 0.05 26 -0.11 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 31 -0.15 32 0.28 33 0.28 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 51 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.57 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 23 24 26 rings 6 14 15 16 17 18 19 rings 6 25 27 28 29 30 31 rings 6 8 9 10 11 12 13 rings 33 0 0 0 0 0 0 0 1 2