59755708 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 8 8 8 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 2 -1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 16 17 17 18 19 19 19 20 9 50 21 21 5 7 22 23 12 24 25 8 10 26 27 15 28 29 13 30 31 11 14 32 19 33 34 17 35 36 21 37 38 14 39 40 18 41 18 20 42 43 20 44 45 46 47 48 49 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 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 9 1 11 14 32 3 1 13 8 39 14 40 9 2 1 15 7 41 18 16 45 1 1 17 11 44 20 16 49 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 -2.5642 4.807 3.6546 -0.0373 1.2108 2.3727 -1.2726 1.7408 -2.1402 3.9026 -2.9038 2.4622 0.2411 -0.6539 -2.5038 -3.8605 -4.3357 -3.6067 4.4857 -4.7718 3.7731 0.1225 -0.1981 1.0479 1.3653 2.0156 2.0404 -1.3809 -1.1321 2.0738 2.1413 -2.3869 4.2786 4.2462 -2.903 -2.3524 2.3067 2.6165 -0.1333 -0.3133 -2.4977 -4.352 -2.9305 -5.0829 -4.4218 4.1547 4.1818 5.5792 -5.8419 -2.1223 3.5533 -1.6505 -2.2564 -2.4745 -2.4297 2.3854 -2.8848 1.704 2.1892 2.3926 1.4849 -2.0286 1.7134 2.1959 -2.8807 -1.1376 1.0993 -2.1354 3.1662 -0.0407 -1.9654 -3.18 -1.4856 -1.7229 -3.415 3.4215 1.8798 -2.2302 -3.8994 0.6604 2.181 1.7268 1.3636 2.8489 2.1288 0.5831 -1.0412 -2.7367 1.2746 2.6423 -3.5784 -1.6483 -0.7195 1.8346 -2.306 4.2095 2.7213 3.1563 -0.1913 3.9715 0.4742 -0.3914 1.4843 -0.6426 0.244 -0.2864 0.163 0.9331 0.4231 -0.2424 -0.712 -0.5317 1.0627 0.1868 -0.696 0.5676 -0.4564 -0.5253 -1.4149 0.1009 0.2592 -1.4675 -1.0907 1.067 0.7012 -0.3447 -1.2017 1.0331 0.5554 0.9666 1.8371 1.3859 -0.2598 0.6931 -1.6027 -1.0095 -0.9842 -1.3557 1.9862 -0.7435 -1.5319 1.4045 0.9642 -0.7482 -1.228 -1.4011 -2.3678 -1.3686 0.2186 1.2333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038FCCBC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.4206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18262236732892334580 1100329 8 18339640044768580107 11186622 123 18339363084155834814 12422481 6 18195778930537411426 14117953 113 17329705419138748492 14251740 79 18127148569656374612 14251757 5 17038115472550825396 14251764 38 18408608037076315232 14363568 33 17255414132853353123 14617045 38 18267593592471715585 20642791 178 18195535787559059728 23559900 14 18339349773783672329 3052486 1 18264192635487924002 338550 245 18336262435912304492 5047190 48 16469231510266337208 6433294 58 18413109472092747100 6437827 68 18412831308841789980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 9.93 5.41 1.04 2.22 0.08 -0.04 -1.14 1.69 2.19 0.2 0.61 -0.14 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 778.223 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 54 65 12 26 39 7 67 102 63 46 77 19 88 22 24 93 37 75 62 59 29 2 99 40 71 100 97 23 90 101 9 91 5 87 89 48 53 64 57 31 6 52 85 16 49 21 56 76 86 36 55 66 10 34 61 44 20 18 45 14 35 47 42 50 95 41 32 33 38 98 28 74 8 80 72 13 43 30 84 4 82 73 70 96 83 27 15 79 94 3 69 68 58 60 81 51 78 11 92 17 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 11 0.14 12 -0.11 13 -0.29 14 -0.29 15 -0.29 16 0.28 17 -0.29 18 -0.29 2 -0.9 20 -0.29 21 0.91 3 -0.9 39 0.15 40 0.15 41 0.15 44 0.15 45 0.15 49 0.15 50 0.4 7 0.14 8 0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 21 anion 4 6 8 10 13 hydrophobe 5 4 5 7 12 15 hydrophobe 21 1 0 1 3 3 0 0 1 1