3567486 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 16 8 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 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 6 -1 12 1 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 21 21 22 22 23 23 24 24 24 25 26 26 29 29 30 30 30 31 31 31 32 33 33 34 34 35 35 37 37 37 20 24 25 30 27 31 28 36 37 12 12 13 19 20 10 19 20 28 29 54 32 14 15 38 16 39 40 17 41 42 18 43 44 18 45 46 47 48 21 22 23 25 49 26 50 28 51 52 27 27 53 32 33 55 56 57 58 59 60 34 35 61 36 62 36 63 64 65 66 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 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 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 0.664 -7.49 -8.2908 3.4834 9.1792 5.8231 4.0132 -1.9944 -2.4244 -1.0861 3.9064 5.2042 -2.177 -1.9081 -1.3546 -2.1347 -1.5848 -1.3153 -2.9515 -0.8481 -4.3294 -5.259 -4.731 1.7429 -6.591 -6.063 -6.993 3.1431 5.2509 -7.6625 -9.164 5.8771 5.9173 7.2025 7.2428 7.8855 9.8172 -3.2325 -2.5731 -0.8911 -0.2812 -1.6348 -1.8725 -3.2001 -2.62 -0.9379 -0.2477 -1.5491 -4.9535 -4.0177 1.3884 1.7418 -6.3689 3.4397 -8.0195 -6.7229 -8.4106 -8.8233 -10.1616 -9.2233 5.5001 7.734 7.715 9.8946 10.8395 9.3303 -0.2955 -0.4831 0.5859 -0.5078 -0.6548 2.2013 2.0733 0.0606 1.9637 1.674 0.6968 1.7639 -1.1819 -2.433 -1.1956 -3.7122 -2.4828 -3.7215 0.9837 0.528 0.8795 0.2421 1.416 0.8358 0.1415 1.3152 0.678 0.2613 0.3649 -1.8869 1.6486 0.8849 -0.4914 0.5405 -0.8355 -0.3195 -1.5376 -1.2215 -2.4339 -2.4683 -1.1049 -0.3364 -4.5833 -3.8044 -2.5076 -2.494 -3.7683 -4.6225 -0.1793 1.9147 0.9387 1.8285 1.7344 1.3203 -2.1021 -2.4165 -2.2369 2.5958 1.4268 1.7302 -0.9343 0.9242 -1.5077 -1.0914 -1.6959 -2.5186 0.7782 1.4017 -1.036 2.6273 -0.4235 -2.6527 -1.4169 0.3018 1.285 1.4618 0.6552 -1.6546 -0.4597 0.393 -1.7591 -0.4107 -2.5486 -1.6983 0.5865 0.8646 0.1712 0.9926 -1.0519 1.7038 0.5909 -1.4537 -0.6323 1.7319 0.3616 1.2181 -0.6586 -0.7602 1.2251 -1.0256 0.9598 -0.1655 0.4979 -0.7538 1.266 0.7874 -1.5841 -2.3816 0.2004 -0.6557 -2.9111 -3.4331 -1.4507 -2.2766 1.9481 -1.7038 2.7348 1.2419 -2.4084 0.0068 0.2061 1.4058 1.9346 -1.0887 -1.0473 0.4313 2.1162 -1.8934 1.6683 1.4951 0.1387 0.5184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00366F7E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 73.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10625338 86 12324239477580066590 10674148 151 16630521821918692091 11991303 11 18410287056205267151 12643181 29 17989201560545489202 12664476 115 14490474193275982454 13617811 41 18273215283154660632 14040222 275 16558479694005853976 14150022 121 14201388344894948751 14444916 359 18060704987384734231 15131766 46 17243029105340932364 15183329 4 17632574946263003992 15320294 125 18342729695009828694 15328829 1 18334010593132985984 15361156 5 16988274399862609528 15849732 13 18186800279466244365 1754911 235 17167579388881328801 20721686 146 17096915881704757429 21781051 124 18270971248989714067 21792965 78 17560530478669078454 23559900 14 17773866666221218584 23576562 1 18190733323307455349 249057 3 18412823599486334824 3383291 50 17346318219443280415 44317340 157 18187931741909980408 4625314 4 17458064863244375187 57828716 16 18335701710066549966 58260988 521 18340214072466278371 58902169 19 18186801409432832316 6126387 218 13542465354274150058 6523845 18 17988917873676113965 6669772 16 18059574655388296903 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 705.17 29.1 2.81 2.07 21.44 3.17 0.53 -4.09 2.28 -2.38 1.26 1.03 -0.18 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1493.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 397.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 124 60 136 74 118 52 63 112 137 79 21 37 9 91 101 131 24 110 138 106 81 107 89 41 38 30 57 129 22 8 69 35 29 128 66 104 61 119 97 102 96 42 108 34 117 67 88 36 121 75 115 123 103 134 126 33 90 109 50 113 65 16 98 25 45 18 85 48 10 99 70 78 49 93 5 20 86 120 47 122 77 59 133 56 135 6 13 46 51 44 26 68 132 105 125 14 43 127 39 4 73 76 92 80 2 83 72 54 64 111 84 95 28 3 139 82 87 32 27 114 116 62 58 19 53 17 71 40 31 23 100 130 94 55 11 7 12 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.29 10 -0.34 11 -0.55 12 0.91 13 0.26 19 0.13 2 -0.36 20 0.24 21 0.05 22 -0.15 23 -0.15 24 0.29 25 0.08 26 -0.15 27 0.08 28 0.57 29 0.12 3 -0.36 30 0.28 31 0.28 32 0.13 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.28 4 -0.57 49 0.15 5 -0.36 50 0.15 53 0.15 54 0.37 6 -0.52 61 0.15 62 0.15 63 0.15 7 -0.52 8 0.05 9 -0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 3 8 10 20 cation 3 8 9 19 cation 5 8 9 10 19 20 rings 6 13 14 15 16 17 18 rings 6 21 22 23 25 26 27 rings 6 29 32 33 34 35 36 rings 37 0 0 0 0 0 0 0 1 2