18396 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 15 15 8 8 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 13 13 14 15 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 34 35 35 36 37 7 12 14 16 8 12 15 17 26 27 31 33 24 51 25 52 32 33 28 56 29 57 30 58 35 60 61 62 38 26 34 36 34 39 59 36 37 38 39 39 63 64 25 26 40 27 41 42 32 43 29 30 44 31 45 33 46 35 47 48 49 50 37 53 54 55 38 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 1 1 1 2 1 1 1 1 1 1 2 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 2 1 1 1 1 24 5 26 25 40 2 1 25 6 24 27 41 1 1 26 3 19 24 42 1 1 27 3 25 32 43 1 1 28 9 29 30 44 1 1 29 10 28 31 45 1 1 30 11 28 33 46 1 1 31 4 29 35 47 1 1 33 4 30 8 50 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 -4.5066 -3.4462 -0.6974 -0.3596 0.2932 -1.8889 -3.7003 -2.0149 1.8527 1.4098 1.3538 -3.3573 -0.6401 -5.3839 -3.4084 -5.2861 -4.6312 4.7669 1.4386 3.2995 2.1911 5.0191 5.1602 0.2497 -1.1599 0.5587 -1.7623 0.7483 1.1527 0.2665 0.0216 -2.9445 -0.8162 2.6286 0.4416 1.2136 3.0789 4.344 4.5147 0.9492 -1.133 1.0284 -2.0571 -0.0399 2.0799 -0.0961 -0.8642 -3.6083 -2.6007 -1.007 1.2091 -1.3875 1.2907 0.7056 0.3246 1.55 0.593 1.0228 2.9709 -0.3462 -4.9334 -4.2326 6.0552 4.7626 0.2721 -2.1027 2.0474 -1.3618 5.0953 5.0945 1.6632 -2.8221 -4.7398 -4.0072 -2.2784 -0.7543 -0.3731 0.5003 -1.5494 -0.1872 -2.9692 -0.7118 1.8819 1.4303 0.716 0.046 0.8786 4.081 3.8904 2.7265 2.9437 -3.9687 -3.1402 -3.0636 -2.1766 2.152 -2.1019 1.3402 -1.2384 1.4735 0.6338 -0.0708 0.7504 4.3811 3.4137 2.8448 3.4874 -4.678 -2.5945 -3.6809 -2.7299 2.796 1.3307 -1.3587 5.1445 5.689 -0.6187 -1.7917 1.744 -5.2521 -4.4976 -1.7535 1.9521 0.2247 0.7498 -1.1955 0.4312 1.4216 0.623 -0.7529 0.5947 0.3243 0.744 -0.8901 0.8017 -0.5473 -0.6306 2.1567 -1.7932 0.1343 2.8567 -0.7168 -2.2728 1.8204 -0.4387 -2.0491 -0.4276 1.072 -2.1916 0.1267 2.3272 -0.2581 -0.7859 0.3821 0.2376 -0.1655 1.0553 -1.3005 1.436 -0.2924 -0.8133 -0.0793 2.564 -1.7232 -1.156 -1.0948 1.1233 -1.0449 -1.7718 1.3638 1.1448 0.1156 0.8431 -2.1306 1.7756 -0.8778 -0.9295 -1.5946 1.0674 -1.4738 2.2587 3.4703 -2.2743 -1.3997 2.3513 -2.5419 1.8775 3.5651 -1.5515 -2.6694 2.4929 3.0857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000047DC00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.9439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137.35 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18055058862258550167 12156800 1 17338661186033538492 12422481 6 18047165502816713946 12788726 201 18334574694296086308 13140716 1 18196661911436899201 14466204 15 18339073899480654087 14725015 67 18192984053389076443 15274700 242 18263348318147894680 16112460 7 18198642101413144769 17909252 39 18052550875861143602 20764821 26 18266481947102535885 20905425 154 18122919624312461637 463206 1 18410020918318782617 5265222 85 18264786393900544774 57091435 65 18267305339767787907 57527358 35 15840731573084202752 59755656 215 18338240345234197949 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 691.49 8.73 6.61 2.15 1.39 1.87 -0.67 -0.08 -0.31 1.44 0.44 -1.07 -1 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1440.915 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 394.2 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 6 80 22 99 88 17 97 81 33 156 26 155 72 127 129 4 45 112 48 19 111 40 142 132 42 70 157 32 73 76 108 102 68 52 86 151 107 124 46 122 89 131 34 136 54 82 28 141 5 105 20 109 100 37 49 138 103 7 147 3 10 134 12 47 77 79 36 114 137 1 31 140 24 158 95 110 90 69 126 133 94 96 154 2 15 153 148 41 130 144 75 43 71 59 84 78 135 51 149 101 35 118 146 62 29 117 115 104 113 39 139 18 125 92 121 87 44 61 91 16 60 152 63 8 23 30 21 83 150 56 143 38 64 67 116 58 85 128 93 98 13 119 27 65 50 123 106 9 11 25 66 145 120 57 14 74 55 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.68 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 -0.57 19 0.05 2 1.51 20 -0.53 21 -0.57 22 -0.66 23 -0.85 24 0.28 25 0.28 26 0.54 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 -0.07 35 0.28 36 0.04 37 0.14 38 0.87 39 0.55 4 -0.56 5 -0.68 51 0.4 52 0.4 55 0.15 56 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.5 62 0.5 63 0.4 64 0.4 7 -0.55 8 -0.55 9 -0.68 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 27 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 22 donor 1 23 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 3 19 21 36 cation 5 19 21 34 36 37 rings 5 3 24 25 26 27 rings 6 20 22 34 37 38 39 rings 6 4 28 29 30 31 33 rings 39 9 9 0 0 0 0 0 1 6