4078 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 16 16 8 7 7 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 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 26 16 17 3 21 26 6 10 13 12 14 15 7 8 27 9 28 29 12 30 31 11 32 33 11 34 35 36 37 38 39 40 41 42 16 18 17 19 20 22 21 43 24 44 23 45 23 25 46 47 25 48 49 50 51 52 1 1 2 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 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 3 21 26 -1 3 1 6 4 7 8 27 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 -3.7885 -1.5744 -0.1906 3.7966 -0.7851 2.9264 3.4853 1.4842 4.9268 5.1786 5.7845 0.5693 3.3034 -1.7018 -1.0528 -3.0889 -2.3754 -1.2732 -0.0189 -3.9932 -2.176 -2.6354 -3.5377 -0.2831 -1.5926 -1.3875 2.905 2.9159 3.4314 1.4937 1.0757 4.964 5.3228 5.8089 5.2155 5.8772 6.7964 0.5567 0.9336 3.1234 4.0241 2.3848 -0.2213 1.0302 -5.0654 -3.6563 -4.2564 0.5383 -1.8033 -2.3653 -0.9681 -0.7115 1.5288 -4.4356 -4.4215 -0.6396 0.7363 -0.2192 1.0568 0.065 0.8759 -0.8714 0.3789 0.4316 -1.8455 -0.3412 2.0713 -0.1088 2.5426 -1.6857 2.9755 -1.1808 -2.7472 3.8652 -2.4946 4.2875 4.7337 -4.558 -1.0199 1.3352 1.9014 0.8389 -0.81 0.1542 1.8233 -1.1511 -1.7026 1.1681 0.1596 -0.374 1.2901 -2.6663 -2.1942 -1.6464 -1.9389 2.7112 -1.0025 4.2334 -3.3053 4.958 5.7528 -4.4594 -5.5386 -3.7791 0.3425 0.1586 0.7458 -0.8963 0.4676 0.2263 0.8879 -0.2169 1.3456 -0.4406 0.1925 0.9469 -1.5679 0.3725 0.072 0.2855 -0.0451 0.3243 -0.2563 0.1834 0.2177 -0.446 0.1504 -0.6591 -0.7512 -1.6401 0.9795 1.7785 0.1888 -0.9919 -0.7257 2.1708 1.7275 -1.2939 0.2762 -0.5644 0.5514 1.6933 1.5186 -0.8645 -2.3174 -2.1277 0.3869 -0.1891 0.1276 -0.5252 0.0679 -0.8945 -1.0605 -2.1177 -1.8777 -2.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FEE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.1827 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18122064200219400504 10319926 262 18267003000615056906 10411042 1 18264490774789776827 1100329 8 18120372318507630843 11014199 57 18050850223351628931 11056379 131 18409737244582768500 11069576 57 16758018204999663103 11833330 49 18335136531061797673 12173636 292 18192428576114416996 12553582 1 18194137427732271727 12788726 201 18260266369558657040 13140716 1 17979358891187963843 138480 1 16392114388838946321 14251757 5 18264225710751014750 14508225 48 18267292304816273517 14725015 67 18267875994582217982 14790565 3 17907583523693886305 14844126 61 18334849541520750098 14910302 57 18341052909263669236 15042514 8 18408047325122589241 15230672 131 17975419010941609246 15927050 60 17980758243494873861 15961568 22 18191302891837562980 20600515 1 18270697479125894165 20693207 138 17987537922100561646 20775438 99 17046221008225953039 21033648 29 18197208162241528184 21796203 349 17540291990451382370 23366157 5 17323230888957452681 23557571 272 18413390921611299608 23559900 14 17764299944401998787 283562 15 18340765928176276185 3298306 158 17691972561618982286 3882209 13 17477734228496524254 4280585 95 18193825175198986786 4409770 3 18261940882728753693 5265222 85 17976849522470543390 532947 4 16969982567623890718 7399639 24 18127958905932245216 9709674 26 18272093794658921598 9981440 41 18046908182298134865 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.94 9.03 6.92 1.08 14.68 0.57 0.2 1.13 -0.83 -7.49 2.21 0.65 0.44 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1094.26 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 111 77 76 58 112 40 12 119 87 122 65 118 33 91 103 37 68 104 74 32 101 125 36 66 92 34 83 102 116 35 4 110 100 99 128 117 60 11 81 80 31 26 75 123 64 7 19 52 107 97 82 113 94 67 98 86 28 39 69 45 24 49 108 89 10 44 9 90 3 73 43 50 53 79 6 95 17 41 5 25 38 13 114 21 42 51 106 15 63 8 71 109 22 48 61 78 30 93 70 88 62 2 59 72 46 16 20 47 18 120 105 85 14 84 56 115 27 29 126 54 57 96 121 124 55 23 127 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.2 10 0.27 12 0.37 13 0.27 14 0.1 15 0.1 16 0.1 17 0.1 18 -0.15 19 -0.15 2 0.24 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.5 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 cation 1 5 cation 6 1 5 14 15 16 17 rings 6 14 16 18 20 21 23 rings 6 15 17 19 22 24 25 rings 6 4 6 7 9 10 11 rings 26 2 0 2 0 0 0 0 1 1