60192356 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 8 8 8 8 8 7 7 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 23 23 24 24 24 25 25 25 26 26 27 27 29 29 29 30 30 31 31 31 32 33 34 34 34 35 35 35 36 36 36 21 57 20 22 28 34 10 32 12 13 20 15 17 22 16 19 24 22 30 54 33 12 13 14 15 39 40 37 38 16 18 41 42 17 21 43 19 23 26 25 44 45 27 46 47 48 49 29 50 51 28 52 28 53 31 55 56 32 33 58 59 60 35 36 61 62 63 64 65 66 67 68 69 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 17 7 21 16 43 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 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 -3.0267 2.6119 -2.9215 4.9877 -6.6688 1.9355 -1.5666 0.5966 -3.7507 -5.8602 0.7479 1.9291 0.7027 1.0702 -0.4758 0.0779 -1.3298 2.2282 1.9034 2.7828 -1.6259 -2.7702 3.5164 -0.1244 3.9777 2.8081 4.4295 4.0797 4.8572 -4.7517 6.1155 -5.9977 -4.7206 4.5696 -6.717 -3.6199 -0.1203 0.8089 2.8523 1.697 -0.2434 -0.7907 -1.9946 -1.1816 -1.2652 3.8163 0.1377 -1.2016 0.1647 4.5467 3.6308 2.4856 5.4217 -3.8872 4.2917 5.1569 -3.1961 5.8622 6.716 6.7302 5.4143 4.3412 3.7415 -6.5544 -7.7935 -6.3739 -3.6272 -3.7073 -2.6471 -2.1414 3.8512 2.0693 -3.9157 0.3439 2.4557 0.1991 -2.687 0.0098 1.302 0.9337 1.7744 1.8693 -0.5455 1.01 -1.486 -1.2721 -1.1661 -2.5219 3.3596 -1.9828 0.8556 -0.7445 -3.9421 3.7189 -3.4686 -1.6818 -3.0235 4.7249 0.3329 5.0787 -0.2262 1.2773 -5.2753 -1.2678 2.1818 2.5901 1.3949 1.2391 2.4547 0.601 2.0482 -1.6521 -2.98 -1.4155 0.2956 -4.4624 -3.7701 -4.5393 2.8062 4.1364 -4.499 -1.349 -0.8825 5.6448 4.3282 -2.5886 5.5171 5.8052 4.1898 -5.8437 -5.7004 -5.3925 -2.2468 -1.0703 -1.3172 3.0777 2.5064 1.6905 -2.5881 1.5092 -1.0692 1.4578 1.6981 -0.1843 -1.2744 -0.3044 -0.3898 2.2973 -0.9285 -1.4636 0.3046 -0.5655 -1.8582 -0.7012 -1.1516 -0.037 0.1071 0.3947 -2.4703 -0.9104 0.3522 -0.2468 -0.4471 0.6027 0.8498 0.97 0.2767 0.5598 -0.5038 0.6648 1.6004 1.557 -0.0818 1.9738 0.3341 1.2846 -1.6964 -2.29 -2.8485 -2.0059 -0.3686 -2.523 -3.3346 0.2765 0.6783 -0.242 -1.1151 -0.6574 -1.399 0.6781 1.1451 -0.857 0.4709 1.2548 -3.4347 -1.4743 0.0524 -0.6776 1.9602 0.5736 2.2644 0.379 -0.0956 -1.1199 1.3454 3.0165 1.8705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396766400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.3106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.233 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18129380578841132455 10369192 42 11382669418158347323 11285246 1 11318312824503722424 11763715 3 16481577711506524646 12422481 6 17697309621062063874 12633257 1 18264502710852175451 13140716 1 18410855503457981039 13540713 4 17895178975379999117 13540713 5 18201143464543413791 13782708 43 17168711804143478755 14028597 1 18131358522623270200 14114211 68 17968963954283394198 14444916 359 18263086669015081172 14725015 67 15890259868916357545 14739800 52 17774432923098945489 14790565 3 18191859231899184188 14849402 71 18411144636308587376 14955137 171 18267870479975331790 15347590 135 17897153638645938354 15927050 60 18195809789687879238 16090146 7 17612582732815616572 19319366 153 18267591388542284253 20642791 268 18057891243045604743 20739085 24 17770794407141535983 21796203 349 18193574280426782426 21927370 108 18120936097637731850 23559900 14 17676491606104877013 244849 19 17531511115009577965 25147074 1 18129932507375215879 38570 142 18198640997464014308 392239 28 17974011648124975499 4149490 64 18333737936552802947 44802255 64 10949469550755572578 4516262 110 18266452294796550125 5104073 3 18339942463118617625 563151 40 18120665888091238844 563151 74 18264219160857453145 59755656 520 18129105704453962109 6703917 75 17903089063857063892 9896288 288 17834122213899528450 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 686.61 13.67 6.99 1.92 14.97 0.07 0.23 5.43 -7.39 -17.5 -2.15 2.06 -0.26 -4.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1482.254 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 90 20 45 36 52 100 48 67 53 37 93 86 74 34 16 102 61 81 42 84 77 41 24 51 65 46 26 78 85 72 73 101 54 9 59 28 40 49 47 33 21 82 95 57 94 3 23 5 66 76 103 35 17 75 55 104 99 14 80 97 87 88 31 2 15 92 96 12 11 68 83 39 25 98 43 30 62 22 29 56 19 60 10 69 70 8 89 58 27 32 71 7 64 50 13 79 63 38 18 44 4 6 91 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 -0.41 11 0.16 12 0.22 13 0.22 14 -0.16 15 0.3 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.57 21 0.28 22 0.69 23 -0.15 24 0.26 25 0.06 26 -0.15 27 -0.15 28 0.08 3 -0.57 30 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.36 46 0.15 5 -0.02 52 0.15 53 0.15 54 0.37 57 0.4 6 -0.51 7 -0.66 8 0.05 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 8 cation 1 9 donor 4 6 11 12 13 rings 5 5 10 30 32 33 rings 5 8 14 16 18 19 rings 6 18 19 23 26 27 28 rings 6 7 11 14 15 16 17 rings 36 1 1 0 0 0 0 0 1 2