18403344 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 67 68 69 70 71 72 9 9 9 9 9 9 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 1 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 20 20 22 22 23 24 24 24 25 25 25 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 35 35 38 38 39 39 39 40 40 41 36 36 36 37 37 37 12 52 21 15 16 18 21 22 30 18 26 13 14 42 15 43 44 16 45 46 47 48 49 50 19 21 24 25 20 28 29 23 51 23 26 27 53 54 55 56 57 58 59 33 35 31 60 32 61 62 63 64 34 37 34 36 38 39 65 40 66 41 67 68 69 70 41 71 72 1 1 1 1 1 1 1 1 2 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 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 64 65 66 67 68 69 70 71 72 -5.4018 -5.3325 -6.8574 -2.9858 -5.0796 -3.5421 9.4879 0.1763 5.5054 0.0922 3.7883 8.3278 7.2768 7.7838 5.9647 6.4747 -1.9759 4.1471 -2.9306 3.2503 -0.4766 1.4899 1.8981 -2.3459 -2.1234 2.4655 0.9401 -2.9594 -3.7699 -0.6516 -3.8275 -4.6379 0.3639 -4.6668 0.5968 -5.5363 -3.8587 -0.5557 0.7072 -0.3227 -0.8988 8.6116 7.0992 7.6561 8.5266 7.6286 5.2306 6.1021 6.6569 6.0855 3.5867 10.1407 -2.1294 -3.4106 -1.7768 -3.0725 -2.1167 -1.3233 2.2154 -2.2934 -3.7761 -1.3221 0.0505 -1.205 -5.3433 1.0469 -1.0119 1.7755 0.4358 0.1663 -0.5876 -1.6144 1.784 -0.3607 0.4967 -2.1091 -2.3783 -3.223 -0.973 2.1286 0.2195 1.5754 1.8232 -0.3663 -1.4441 0.6866 -0.8486 1.2833 2.4804 0.5591 1.3417 -0.4362 2.047 1.1764 -0.1135 2.8578 3.7881 2.0997 -1.1385 0.1713 1.4775 1.4656 -0.8638 0.4425 -1.9642 -0.7282 -1.2916 0.5879 -2.1155 -2.9427 -1.8292 -2.2701 -3.0957 0.097 -1.9976 -2.1823 1.4795 0.2342 -1.658 -0.4378 1.8821 1.9561 -1.4352 -0.269 2.0602 3.1061 3.7349 4.2833 3.711 4.4916 3.1263 0.0498 2.3785 0.6066 1.3504 2.3609 -1.5352 -0.6704 -3.5965 -2.0033 -0.8376 -2.559 -2.3914 -3.8578 -2.5967 -2.9124 -1.6206 2.956 2.4583 1.1732 -0.4632 2.0949 -0.0574 -0.1557 0.235 0.0933 0.334 -0.8674 0.8386 -0.3586 1.0678 -0.0828 0.6848 -0.4359 1.0448 -0.1442 -0.4648 2.5309 0.2533 0.1958 -0.8316 1.4427 -0.421 -1.4177 1.0948 -0.7691 0.1339 -0.0111 -2.1749 -1.951 1.9053 -0.2441 1.583 -2.5527 -1.5874 1.0455 -0.5978 1.0508 -1.0157 -1.856 0.9211 1.8467 0.5425 -1.1332 -0.6994 -0.6178 3.2506 2.624 2.8647 0.4988 -0.8296 0.517 0.446 2.2922 -1.0232 -1.3796 -2.249 -1.6553 -0.2825 -2.9458 0.494 1.7475 1.9575 2.1959 -3.599 -1.8817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0118D01000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.1199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18196349478009111689 10391435 84 18334288812693421424 11007060 377 17704066318131141912 11135926 11 18335143055322484963 11513181 2 17630898096531186718 11578080 2 16589413207859276383 12106331 60 18341612594614638960 12128747 34 18260838094415756810 12156800 1 14379962128943986443 131258 38 17325770777992983274 13383668 90 16950564384892320691 13811026 1 18409453591546085062 14040222 275 16773248387687938184 14068700 675 17704064114634311609 15324884 4 18049425235709548025 15328829 1 18189911962594173044 20721686 56 18271248218709443502 21796203 349 17913798225068789689 23559900 14 18334572494561317561 3383291 50 17917707998966749974 392239 28 18199766862915595067 4403749 210 18271803498120331912 44802255 64 16805314471447816751 463206 1 17916573363238598813 57527295 17 18198321998291435861 57527358 35 17024325221552514685 57527452 28 17275097358723810461 6009941 240 17749106695039685314 6691757 9 17346599703648437246 9896288 288 17345761759180428728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 773.44 17.85 3.64 2.36 37.35 0.22 0.1 -1.57 -2.98 -3.12 0.85 -4.69 -0.93 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1675.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 426.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 33 19 35 27 30 34 23 10 21 12 6 26 13 32 14 16 17 28 25 8 2 18 31 11 20 4 7 3 22 24 9 5 29 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.34 10 -0.48 11 -0.62 12 0.28 15 0.37 16 0.37 17 0.2 18 0.41 19 -0.14 2 -0.34 20 -0.15 21 0.57 22 0.12 26 0.16 28 -0.15 29 -0.15 3 -0.34 30 0.3 31 -0.14 32 -0.14 33 -0.14 34 -0.15 35 -0.15 36 1.16 37 1.16 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 -0.15 5 -0.34 51 0.15 52 0.4 59 0.15 6 -0.34 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.68 71 0.15 72 0.15 8 -0.57 9 -0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 7 acceptor 1 7 donor 1 8 acceptor 3 17 24 25 hydrophobe 3 9 11 18 cation 6 11 18 20 22 23 26 rings 6 19 28 29 31 32 34 rings 6 27 33 35 38 40 41 rings 6 9 12 13 14 15 16 rings 41 0 0 0 0 0 0 0 1 1