3549343 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 35 8 8 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 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 4 4 5 6 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 17 25 5 14 15 9 14 17 48 16 18 25 9 10 11 12 13 38 39 40 41 42 43 44 45 46 14 47 19 20 17 49 50 23 51 52 21 53 22 54 24 55 24 56 27 28 29 26 30 31 32 57 33 58 59 60 61 35 62 36 63 34 64 34 65 66 37 67 37 68 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 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 0.6246 -0.5734 -4.0231 3.088 4.2495 0.6979 -2.7968 4.9094 3.857 6.3671 4.7539 4.7427 2.456 1.984 3.1023 -1.7116 -0.4846 -3.6768 3.7116 2.5081 3.7265 2.5232 -4.8 3.1325 -3.0933 -2.2031 -6.0072 -4.6365 3.1471 -2.4776 -1.0853 -7.051 -5.6802 -6.8874 -1.6345 -0.2421 -0.5166 7.0863 6.567 6.5752 5.4996 4.8717 3.764 5.4885 3.7527 4.8521 1.884 0.5923 -1.4873 -1.9663 -3.085 -4.09 4.1762 2.0377 4.2048 2.0598 -6.1526 -3.7069 4.0436 3.1374 2.2646 -3.3457 -0.8618 -7.9914 -5.554 -7.7003 -1.8623 0.6253 -4.4699 2.4195 0.3896 0.3291 0.9374 0.6212 0.8064 3.0915 2.0829 2.6311 3.3254 4.4416 2.2052 1.0468 -0.9236 0.5024 1.3063 1.9146 -1.0821 -2.017 -2.334 -3.2689 1.4542 -3.4276 0.136 -0.9653 1.0421 1.4388 -4.7659 -2.2686 -0.7065 0.6147 1.0114 0.5993 -3.3132 -1.7509 -3.0542 3.3743 2.472 1.6883 4.036 2.388 3.7284 5.1729 4.8758 4.3158 3.0266 -0.2787 -0.5671 0.7439 2.6916 2.3869 -0.2398 -1.9171 -2.4451 -4.1138 1.0527 1.7668 -5.3199 -4.6699 -5.3523 -2.4808 0.3056 0.295 1.0018 0.2674 -4.323 -1.5319 -3.2717 -0.4025 -2.3643 0.5942 0.2989 0.444 -0.3888 -0.7587 -0.2647 -0.5237 -2.2793 -0.0236 -0.3287 0.2384 1.2098 0.4964 0.105 0.004 2.4546 0.5797 3.0692 1.1944 0.8874 2.4392 -1.5992 -1.9991 0.323 2.2726 3.0971 -1.5849 -2.7924 1.1439 3.0934 2.5289 -1.9639 -3.1714 -2.7572 -0.8873 0.5425 -1.0432 -2.6534 -2.8357 -2.5224 -0.3556 -0.2048 1.0599 -0.7346 0.9034 0.4599 1.5318 0.503 -0.8961 2.9617 -0.3956 4.0388 0.6916 -0.7534 2.7292 2.8016 4.1883 2.8195 -0.9661 -3.1197 0.7047 4.1721 3.1681 -1.6323 -3.7886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036289F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.0096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17096096917024705860 10985338 15 17242760790512878964 11049842 53 17775000159767409814 11135926 11 18187074088111201200 1200032 147 18200894936207887748 12047536 79 18120679958826523265 12156800 1 17393086040935838198 12422481 6 17841986694498094875 12788726 201 17700678821569587503 13726171 33 17772479125328053352 13782708 43 16443906033788736659 13947930 73 17386560233388306203 14725015 67 15455928556397083353 14910302 57 15647048218979569833 15264996 19 18198630033050680859 15297060 5 17561091323418032884 15324884 4 17548675406526588178 15392192 104 17988381321155943649 19309040 13 18335426802279113320 19319366 153 18335424603393306608 20505436 4 18340492265491609412 21133410 221 15679387853666710882 21772528 278 18044666536193280220 21796203 349 18190744129249785738 23559900 14 15410897374676443289 27425 322 18119546559299964260 50150288 127 18126560352289467063 563151 40 18267317606267972164 563151 74 18187935009562370401 5912855 24 18267018534847660379 6523845 18 17531543057071956332 9982175 49 18118090720532560522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 735.72 14.46 5.88 3.98 14.38 4.18 0.69 -14.35 8.85 -9.27 -1.57 -0.05 4.94 -7.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1568.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 419 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 144 132 122 94 114 90 134 68 51 6 111 69 85 26 102 80 63 119 98 143 106 49 52 118 86 95 116 128 46 5 22 48 35 66 58 54 97 50 32 92 105 101 33 18 20 137 124 121 73 15 57 23 126 145 99 62 8 38 87 110 112 56 47 93 17 140 113 77 129 91 127 96 133 115 42 24 30 65 70 60 109 39 136 74 141 123 40 135 148 10 43 120 76 53 44 108 79 104 89 81 45 117 103 142 59 64 71 139 147 9 31 146 138 27 75 55 37 100 28 19 16 34 149 130 11 131 12 84 41 125 25 72 67 88 83 4 82 29 61 78 13 36 21 14 107 7 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.11 13 -0.15 14 -0.09 15 -0.02 16 0.36 17 0.57 18 0.44 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 0.54 26 0.09 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.11 4 0.59 47 0.15 48 0.37 5 -0.71 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.49 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.18 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 4 8 10 11 12 hydrophobe 5 4 5 9 13 14 rings 6 15 19 20 21 22 24 rings 6 23 27 28 32 33 34 rings 6 26 30 31 35 36 37 rings 37 0 0 0 0 0 0 0 1 4