60060296 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 42 23 57 23 5 6 24 10 25 26 11 27 28 8 9 29 30 13 31 32 12 33 34 14 35 36 12 37 40 15 38 39 16 41 43 44 45 17 46 20 47 48 19 21 49 50 22 51 52 21 53 54 23 55 56 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 3 1 11 6 37 12 9 40 1 1 14 10 41 16 17 46 1 1 20 17 53 21 18 54 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 0.3986 1.024 0.5428 0.4378 -0.7515 1.7915 3.2262 3.2112 3.9857 -2.1153 2.9576 3.9363 2.401 -3.2546 2.3186 -3.794 -3.3235 -2.8282 -1.6996 -4.0642 -3.8432 -0.8433 0.2861 0.339 -0.6312 -0.7331 1.8159 1.8526 3.673 2.1914 4.2414 2.7906 5.0413 3.6438 -2.2637 -2.1311 3.0052 2.8425 1.3824 4.7377 -3.6504 0.3607 1.8422 1.7294 3.3165 -4.6243 -3.51 -2.2427 -3.3493 -2.3856 -2.1254 -1.0536 -4.8274 -4.4271 -0.4097 -1.4609 1.7793 1.4652 -1.2613 -3.4753 2.7826 2.9435 2.9747 -0.33 -1.185 0.9912 2.6877 2.7464 1.8626 -2.4752 2.8387 -3.2925 1.8184 0.3984 -2.4812 -2.9425 -0.3317 -1.6167 -1.8115 -2.3067 3.4883 2.2421 3.9538 2.3196 4.0014 -0.9078 -0.1263 -1.4339 -0.5935 0.766 1.5269 3.4103 1.7052 3.3402 -3.092 -2.2284 1.7532 3.8392 0.839 -2.7175 -4.1998 -3.5897 2.0195 -0.085 0.3541 -3.3689 -1.9983 -3.5278 -3.6334 0.2005 -2.0689 -1.2399 -1.1432 -1.5574 -1.1731 -2.3238 -2.1196 -0.6233 0.338 0.074 0.4581 1.7299 0.6244 -0.3197 -0.8418 -0.5977 1.5791 0.646 2.8592 1.3295 1.2123 0.5044 -0.4276 0.1306 -0.1852 -1.0023 -1.8714 -1.4561 1.1742 0.7659 0.9488 0.4556 -0.361 0.1678 2.0119 2.5526 0.8267 1.5166 -1.1322 -0.8029 -1.7508 0.7876 1.2592 -1.3232 0.7986 -0.4314 3.6594 2.6937 3.1965 2.0016 2.1795 1.0409 0.8842 1.3814 -1.2534 0.1295 -0.4333 -0.9825 -0.1754 -1.6117 -2.8751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394728800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.1222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18409167731302017233 12633257 1 18050560742655696347 12788726 201 17979084009081426468 15403338 16 18114448050851698051 19026451 147 15683900932417785486 20531524 4 15889109779489823330 20764821 26 17041770785597145634 238918 7 17845666940040936220 35225 105 17346306146136970457 7097593 13 18261104119861690938 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.85 5.66 2.07 1.02 0.39 0.01 -1.61 3.01 -0.47 0.09 -1.21 2.39 -2.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 857.395 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.6 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 91 5 34 98 32 3 84 60 72 69 52 111 17 81 11 33 38 82 106 63 73 37 89 31 15 94 75 86 49 47 58 103 12 87 96 36 26 45 79 104 59 13 43 107 22 27 7 30 95 41 76 16 100 42 23 70 67 29 25 68 97 92 101 71 109 2 18 78 57 48 14 77 40 88 28 110 4 6 85 24 108 65 66 56 64 19 46 35 21 80 39 51 74 54 8 62 20 83 93 61 102 105 44 10 53 55 99 50 90 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 10 0.14 11 -0.29 12 -0.29 14 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 3 -0.57 37 0.15 4 0.28 40 0.15 41 0.15 42 0.4 46 0.15 53 0.15 54 0.15 57 0.5 6 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 5 7 8 9 12 13 hydrophobe 23 1 0 1 3 3 0 0 1 1