55684804 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 16 16 8 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 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 2 5 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 31 32 32 32 33 33 33 34 34 34 3 4 7 16 18 25 15 29 32 13 14 15 18 46 18 24 11 12 15 35 13 36 37 14 38 39 40 41 42 43 17 44 45 19 20 21 47 22 48 23 49 23 50 51 25 26 52 27 28 30 53 31 54 30 31 55 56 33 57 58 34 59 60 61 62 63 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 5.8876 -2.408 6.2583 6.2097 -0.4229 -8.9704 4.2096 -0.5514 -2.9144 1.572 2.1764 2.1663 3.6999 3.69 0.0861 6.5185 8.0137 -1.9424 8.7146 8.7054 10.1071 10.0981 10.7988 -4.1215 -4.0492 -5.3677 -6.4554 -5.4908 -7.7892 -7.6662 -6.7015 -10.161 -11.2993 -12.6009 1.8106 1.8603 1.8011 1.782 1.8667 4.0907 4.0059 4.0157 4.0639 6.1899 6.1555 0.0127 8.1953 8.173 10.6532 10.6368 11.8831 -4.8375 -6.3908 -4.6588 -8.4784 -6.7921 -10.0514 -10.3919 -11.0356 -11.4296 -12.9011 -12.5043 -13.4018 1.1003 -3.1244 2.2743 0.9657 1.0979 1.402 0.8198 -1.229 -0.6192 -0.1518 -0.4163 1.1165 -0.4564 1.0541 -0.0027 -0.3241 -0.2694 -1.486 0.6441 -1.1329 0.6942 -1.0829 -0.1693 -1.2899 -2.6527 -0.5998 -1.254 0.7268 0.7452 -0.5816 1.3994 0.6169 1.4806 0.7045 -0.9933 0.3667 -1.3648 1.26 2.0016 -0.5934 -1.3094 0.2519 2.0056 -0.3128 -1.2316 -2.0628 1.3104 -1.8485 1.4023 -1.7551 -0.1309 -3.389 -2.2791 1.2567 -1.1167 2.4324 -0.2406 0.258 1.8815 2.3512 0.3249 -0.1457 1.3501 -0.5729 0.5666 0.1853 -1.9759 0.0736 -0.452 -0.3653 0.3988 0.1797 0.3687 -1.0109 0.9835 -0.9476 1.0141 0.2593 0.2755 0.2089 0.3579 0.9961 -0.6405 0.934 -0.7025 0.0847 0.2087 0.4077 0.0399 -0.5386 0.4529 -0.2914 -0.7043 0.2872 -0.4053 0.1163 0.2078 1.0331 -1.7132 -1.4138 2.0007 0.4064 -1.9608 -0.3335 1.6846 1.4047 1.3177 -0.211 0.5432 1.6793 -1.2613 1.5505 -1.364 0.0371 0.4816 -0.8944 0.9106 -1.1874 0.6118 0.2714 -1.4149 1.1024 -0.5375 -0.7741 0.8905 0.5815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0351AEC400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9223236239180217076 10162869 55 14117515459392768122 10165383 225 18334292055620400755 10580692 12 18335701611772197594 106641 1 10375870775515650330 10674148 151 18114177562674942528 10883706 142 17240484711275175939 11135926 11 18186794794846469278 11409948 35 18339922598758580350 11410812 94 15267069108681838051 11973864 48 11314301733397939360 12013929 2 18272934908833718130 12120059 9 17418378004400047678 12664476 115 18131067130740931569 12758862 11 18272647986767540024 13885169 127 18413390930390696712 13947947 74 18272373049670310089 14040221 8 18260554411989224108 14251764 46 18410572885639829861 14344974 52 18060133272198808777 14428016 86 18408605851723633209 14918687 75 12324250481824226073 15065858 18 17917427653460903610 15152005 290 18409448090737314823 15326923 82 13254792443006821722 15347591 1 18121220046177591546 15890870 6 18407758128427591937 16087824 20 18408321060447075285 17686467 74 10879992454030030602 18335252 98 8214148460562815568 19841028 212 18335137546014594594 20105231 36 11963386336902016480 21792934 111 17988918995074366864 249057 3 17894912958232743830 3092352 35 17385724712573432107 3986486 107 17418372468772446857 4874694 18 18344146981681044238 5381727 24 18040999566573686283 58083652 198 16630529587588958946 6126387 218 17989487424962673010 9663363 56 16415759721860719432 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 668.98 46.49 2.05 0.99 22.8 1.13 -0.15 -14.9 -2.39 2.19 0.3 -1.37 -0.08 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1397.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.3 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 2 22 5 14 39 36 31 15 27 11 40 41 21 26 13 34 29 44 32 33 18 42 38 4 17 8 12 10 35 6 9 43 30 25 23 19 3 1 24 28 20 37 7 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.33 10 0.06 13 0.36 14 0.36 15 0.57 16 0.25 17 -0.14 18 0.44 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 0.28 4 -0.65 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 18 24 25 rings 6 17 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings 34 0 0 0 0 0 0 0 1 5