46889696 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 17 9 9 9 9 9 9 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 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 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 21 21 22 22 23 25 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 36 37 40 40 41 41 42 35 38 38 38 39 39 39 16 51 18 53 24 14 17 19 19 25 23 24 30 15 18 43 16 44 45 17 46 47 48 49 50 20 22 52 24 26 27 28 23 29 25 54 31 32 55 56 57 58 59 60 35 36 61 62 63 33 64 34 65 37 39 37 38 40 41 66 67 42 68 42 69 70 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 14 11 15 18 43 1 1 16 8 17 15 46 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 70 0.5812 -5.3636 -5.447 -6.9047 -3.1164 -5.2368 -3.7791 7.2071 5.8943 0.2806 5.427 3.836 0.1259 6.6066 7.7929 7.23 5.7975 6.6846 4.1105 3.148 -1.862 1.8181 1.4961 -0.3931 2.5325 -2.8915 -1.9411 -2.184 0.7925 -0.644 -2.9811 -3.7379 -3.9169 -4.6735 0.1722 0.4301 -4.7631 -5.5788 -4.0122 -0.8107 -0.5528 -1.1732 6.6082 8.0991 8.6516 7.8055 5.1447 5.7666 6.324 7.7123 6.8057 3.3998 5.9626 2.3508 -2.8539 -1.9555 -1.0952 -2.0058 -3.2296 -1.5562 -1.1492 0.0364 -1.3626 -2.3103 -3.6965 0.9128 -5.4921 -1.3017 -0.8327 -1.9382 2.2993 -2.4146 -0.3625 -1.0658 2.53 2.6052 3.3077 1.5517 -2.7931 -1.5798 0.2085 -1.4068 -1.4489 -0.665 0.3168 1.6076 1.6265 -1.6605 -0.2024 0.6588 -2.2366 0.2582 -0.9739 -1.7278 -1.762 -1.2435 -3.6765 -2.3638 1.1425 -1.6128 0.0412 -1.6256 0.9439 -0.7228 2.0994 1.0164 0.5619 -1.1302 2.3179 2.9302 1.8472 2.8041 -1.1771 0.4794 -0.0618 2.4875 2.2023 2.0477 -1.2294 -2.0114 2.3782 1.6134 -3.4112 -2.7391 -4.1731 -3.7974 -4.273 -1.4379 -2.6527 -3.1314 -2.5644 -1.615 -0.7988 0.3513 -2.6197 0.2897 1.2659 3.6829 1.7514 3.4513 -1.3818 2.1162 2.8297 1.386 -2.5618 -2.0866 -0.6425 -1.7902 0.9599 -2.3954 0.2095 -0.4131 -0.0854 0.1271 0.2016 -0.3683 0.1588 1.2803 0.1365 0.6381 -1.5068 0.5713 0.0131 -1.366 -0.4606 -0.9512 -0.945 -3.0235 1.0898 1.1549 -1.487 0.0897 -0.9817 0.5949 0.2867 2.4309 0.0592 1.7078 -1.5543 0.8246 2.9688 2.1657 -0.8435 1.2425 -0.3618 -0.067 -0.5072 1.17 2.2203 1.4208 -2.1084 1.0906 1.7073 -0.898 -1.3005 0.1338 -1.3101 -3.582 -3.1886 -3.4939 1.2109 2.0118 1.2556 -2.2831 0.519 3.0802 0.4534 0.2134 4.0138 2.5846 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB7AE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 157.347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18273217504559594087 10290309 65 18342460296421091591 11135926 11 17775286045744124646 12107698 1 17749393710787873965 12156800 1 10897696357259807757 12788726 201 17489017155154187200 13726171 33 18262237707966689825 13782708 43 14996548566012745858 13911987 19 18059847330002514669 14294032 229 17845110514544212424 14840074 17 18060427923328393682 14856354 85 18041287685047340367 15064986 96 17773337784343871203 15183329 4 17846494851006554134 15274700 242 18129104428832396626 15276724 80 18343584070898903088 15328829 1 18337966674909591140 15781502 13 17534372160061207931 18603816 31 14620800375404180732 19958102 18 17988363659865385030 21814621 53 17822567210312027058 23559900 14 17916852643181572952 2818148 4 17976543042009241839 35225 105 17170360058700146151 4098825 35 18113336397271540546 469060 322 17895492344604208737 513532 50 9907495864682512801 57527306 92 16558760001394369203 6009941 240 17749946657282278679 70251023 43 17267477905582901599 7226269 152 18131345306828752570 77296 10 18041559118764468458 9896288 288 16772134448441842721 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 790.02 16.87 3.75 2.52 23.99 0.08 0.04 -0.53 1.86 -2.39 -0.7 -3.43 0.61 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1707.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 438.6 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 31 12 44 57 7 51 38 64 14 53 68 37 66 69 25 34 33 39 40 22 54 17 21 15 45 27 60 28 46 52 29 42 55 50 18 36 61 62 48 41 70 23 59 32 58 13 47 9 43 30 24 67 56 49 26 6 11 20 16 35 19 10 2 8 5 65 63 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 16 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.2 23 0.12 24 0.57 25 0.16 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.18 36 -0.15 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 51 0.4 52 0.15 53 0.4 54 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 21 27 28 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 22 23 25 rings 6 26 31 32 33 34 37 rings 6 29 35 36 40 41 42 rings 42 2 2 0 0 0 0 0 1 1