4474351 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 64 65 66 17 16 16 8 8 8 8 7 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 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 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 16 17 17 19 19 20 21 21 22 22 23 24 24 24 25 25 25 26 26 27 27 29 29 29 30 30 31 31 33 33 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 32 18 28 28 34 20 24 14 15 16 52 11 15 18 10 18 28 12 13 41 14 16 17 19 15 21 20 42 22 43 23 26 27 23 44 45 25 46 47 29 48 49 30 50 31 51 33 53 54 32 55 32 56 57 58 59 35 60 61 36 37 38 62 39 63 40 64 40 65 66 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 8 12 13 41 3 1 12 11 14 16 7 21 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 58 59 60 61 62 63 64 65 66 9.3893 -1.5874 -4.2701 -1.8839 4.1403 1.9183 3.2218 0.8385 -0.7527 -2.0664 1.2371 2.7041 0.4442 3.0784 1.8731 3.5847 -0.3569 -0.3776 0.5039 -1.0981 5.0178 -0.2374 -1.0383 -2.4305 -3.7499 5.4564 5.9312 -2.6177 -4.7516 6.8081 7.2829 7.7214 -6.0524 -5.15 -5.3083 -6.4331 -4.3304 -6.5798 -4.477 -5.6018 1.1183 -0.3538 1.1156 -0.1925 -1.6146 -1.7316 -2.6328 -4.1668 -3.5636 4.7558 5.604 4.011 -4.9633 -4.3384 7.1355 7.9833 -6.5206 -6.7573 -5.8802 -4.6496 -6.1393 -7.2018 -3.4519 -7.4546 -3.7153 -5.7152 -0.3426 1.1965 2.5308 -3.5197 1.8647 3.554 -2.0068 1.6333 3.4546 3.6646 0.231 0.1983 -0.7198 1.5017 2.3948 -0.7887 -1.6827 2.2103 -0.6462 -2.5721 -0.6783 -1.5357 -2.4987 -3.1868 -3.9252 -1.0381 -0.2144 2.5678 -3.5568 -0.9339 -0.1103 -0.47 -4.3285 3.0103 1.8588 1.0374 1.6118 -0.031 0.5434 -0.2779 0.0522 -1.749 0.0967 -1.4775 -3.1882 -3.4934 -2.1121 -3.6997 -5.0055 -1.4013 0.0694 -2.5738 -2.4818 -3.7695 -1.2177 0.2526 -4.1181 -4.0439 -5.4072 3.8538 3.3823 1.2177 2.2464 -0.6716 0.3509 -1.1105 -0.813 1.4094 1.9479 0.3563 -0.6008 -0.4249 1.1448 0.4845 0.5324 0.9139 0.7487 0.4157 -0.0827 -0.1475 -0.0644 0.5935 0.5312 0.738 -1.4743 -0.2466 0.2462 -2.2521 -1.6382 1.6249 1.8009 -1.0281 1.1931 1.3882 0.7103 -1.3557 0.8654 -0.409 0.8649 0.4373 -0.5169 -0.4384 -1.4803 -1.323 -2.3651 -2.2865 1.8255 1.6158 -1.9787 -3.3357 -2.249 2.4113 1.7182 2.7891 1.7591 -1.7762 2.1903 1.1873 0.7479 -0.2821 -2.3526 1.6132 1.8317 0.0774 0.7932 -0.0526 0.7288 0.3084 -1.5591 -1.2609 -3.1149 -2.9745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004445EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.5084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18126261101075750721 10119406 146 18269562628834969182 10815517 723 18201429251351090276 11007060 377 18408877421620120544 12106331 60 18272645715094076961 12539745 222 17895197748397466107 13692115 27 18116431633867678210 14279260 333 18271802380806232511 14856354 85 18410290303194651429 15064986 266 18201445753595921342 15297060 5 16845006806940261305 15968369 153 18059286673013295072 18681886 176 18272642420590858832 20028762 73 18059289868479552253 20587220 17 12688135946971357047 21133410 90 17203610432421313129 21792965 302 17968658345669513372 23576562 1 17968386740184907396 3383291 50 18273205413340803183 354706 132 18187920661162889263 484989 97 18336828701305970483 54131252 152 18337957766735644170 563151 97 18049159965111798865 6009941 240 18261108586828671390 6376802 137 17274821359266458521 66674814 147 18409440376543677485 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 794.33 19.58 4.99 1.95 29.7 1.94 0.59 3.26 4.42 -9.64 -2.44 -2.33 0.5 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1693.417 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 442.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 29 112 32 96 18 13 83 38 22 81 58 6 84 106 28 40 113 92 86 5 15 69 63 105 55 100 7 59 62 114 89 17 39 70 98 30 21 107 4 20 72 41 116 16 90 2 99 47 82 8 85 64 25 46 9 109 54 97 76 42 110 14 117 23 78 19 48 24 71 87 65 103 3 35 11 120 33 67 79 51 60 77 10 37 12 115 57 102 74 61 31 80 27 45 53 56 91 26 88 75 118 66 101 104 73 44 49 121 119 68 111 50 94 43 52 34 36 95 93 108 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 51 1 -0.18 10 -0.34 11 0.58 12 -0.12 13 -0.14 14 0.56 15 0.63 16 0.05 17 -0.15 18 0.44 19 -0.15 2 -0.08 20 0.08 21 0.03 22 -0.15 23 -0.15 24 0.28 26 -0.15 27 -0.15 28 0.43 3 -0.29 30 -0.15 31 -0.15 32 0.18 34 0.37 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 50 0.15 51 0.15 52 0.45 55 0.15 56 0.15 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.53 8 -0.42 9 -0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 acceptor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 9 10 18 28 rings 5 8 11 12 14 15 rings 6 13 17 19 20 22 23 rings 6 21 26 27 30 31 32 rings 6 35 36 37 38 39 40 rings 40 1 0 1 1 0 1 0 1 3