60183828 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 69 70 71 72 73 74 75 76 77 78 79 80 81 9 9 9 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 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 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 42 42 43 41 41 41 11 19 17 24 77 12 14 17 13 26 27 16 23 28 11 12 15 44 13 45 46 47 48 49 24 25 50 51 52 53 17 18 20 21 22 54 55 22 29 23 30 32 33 56 57 58 59 60 31 61 62 63 64 65 66 67 68 34 69 35 70 38 39 36 71 37 72 36 73 37 74 75 76 40 41 42 78 43 79 43 80 81 1 1 1 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 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 10 11 15 12 44 2 1 11 4 13 10 45 2 1 14 7 24 25 50 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 69 70 71 72 73 74 75 76 77 78 79 80 81 -6.1273 -6.1428 -4.2587 0.1986 3.0656 2.2256 1.3668 -2.7247 3.667 -0.7845 -0.6044 0.5659 -1.9537 0.8351 -1.565 3.0832 2.5288 3.204 0.5625 2.709 3.8512 1.4669 4.1261 1.8567 0.4371 -4.1547 -2.27 3.8301 3.5076 4.2328 -4.7704 1.0574 4.7621 3.0794 4.8683 1.8544 5.1277 -5.3981 -4.7066 -5.9617 -5.4788 -5.2703 -5.8979 -1.3625 -0.0375 0.3934 1.1235 -2.4659 -1.827 -0.0527 -1.6889 -2.5628 -1.0332 -0.3305 1.1025 2.7659 1.4123 1.2655 -0.0427 -0.2931 -4.6899 -4.3234 -1.1889 -2.7248 -2.5451 4.8017 3.8081 3.0244 4.4699 4.0375 0.1057 4.9663 3.702 5.1621 1.5185 5.6219 2.859 -4.2254 -6.4553 -5.2208 -6.3365 2.5901 2.2159 2.5104 0.9475 -1.878 -4.9663 -2.3058 -0.209 -0.896 -1.2627 0.0634 -1.9366 0.6873 -3.3871 -1.0604 -0.6219 -1.6356 0.7455 2.1916 1.4171 1.3083 2.0834 0.2555 -4.515 -2.8498 0.1014 -0.1311 -2.2242 1.3898 2.6134 -0.4187 2.7067 0.4403 2.0107 2.8144 2.6678 1.7425 0.4439 -1.7849 -0.0597 1.9104 -2.2886 -1.426 -1.9623 -0.1546 -2.8611 -1.2755 0.952 1.6488 -3.7952 -2.0168 -0.6551 -0.3835 2.7899 2.7605 -4.2286 -5.3606 -2.4806 -3.6458 -2.0511 -0.4108 1.1663 -0.2347 -0.9355 0.8253 -2.2869 -2.9715 -2.3964 0.882 3.4599 3.2315 -0.3871 1.9819 3.8186 3.154 1.9201 -5.6942 -2.4717 0.5928 -3.3524 -1.8184 -1.4967 0.6451 -0.3878 -0.5277 1.8235 -0.039 0.3076 1.4721 -1.3515 -0.5288 0.2624 -0.8738 0.6265 1.1321 -1.8368 -0.1354 0.7411 0.0681 0.0668 1.2575 -1.0738 1.2755 -1.9461 1.2593 2.5007 1.3914 2.8632 -1.9107 2.4127 -1.4493 0.1197 2.4673 -3.1788 3.5843 -2.6797 3.6119 -3.5301 -0.7789 -0.154 -1.9512 -0.5077 -1.3262 -2.2249 0.0861 1.1705 -1.4392 -1.5384 -0.3031 1.1371 0.6337 -2.3574 -1.6818 -2.5143 0.2722 -0.6996 1.7938 1.796 3.1081 3.0823 2.4007 2.2045 1.5748 2.9713 3.4519 3.3251 -2.4075 -1.1158 -2.6279 2.4103 -0.797 2.5128 -3.8499 4.4736 -2.9732 4.5232 -4.4818 0.0812 0.5376 -2.6661 -1.5391 -3.1377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396551400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.6847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 17969795077114649966 10974685 15 18265037210688825603 14068700 675 17905318525382325634 14114206 34 17914645837086688624 14347329 18 18187933935814913585 15001296 14 17487320780769995863 15082195 135 18260821614441197093 17349148 13 15841282514288056205 22393880 68 18201716267489051317 23559900 14 17822571590688188627 4058900 60 17822015336652084766 4112364 45 15719384066499801617 513532 50 17203604909114715072 57527358 35 15769234832591530009 86090 222 18126279977045359083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 13.6 4.5 3.69 19.33 3.65 0.48 -5.63 -11.45 -2.14 2.08 -4.66 -1.73 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1801.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 59 46 9 12 48 49 45 37 40 35 27 41 21 53 58 22 25 50 64 62 44 15 39 65 54 18 13 51 36 7 55 26 63 42 52 29 56 30 34 11 6 28 47 8 61 10 57 38 60 5 33 17 19 2 24 43 20 14 16 4 32 23 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings 43 3 3 0 0 0 0 0 1 1