25245809 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 24 24 24 6 50 7 54 16 58 25 59 25 7 8 26 15 27 12 28 29 10 11 30 31 13 32 33 14 34 35 14 36 19 37 38 39 17 40 17 18 41 44 21 42 43 47 48 49 22 23 45 46 23 51 24 52 53 55 25 56 57 1 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 1 7 8 26 3 1 7 2 6 15 27 3 1 16 3 17 18 41 3 1 12 8 36 14 11 39 1 1 15 7 40 17 44 16 2 1 21 18 51 23 20 55 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 -1.2157 -0.9196 -5.2507 1.8023 2.1914 -0.2261 -0.7973 1.079 3.4968 4.2731 3.8063 1.8139 3.9539 3.0287 -2.1404 -4.2346 -2.8957 -4.3242 4.703 -2.0297 -4.0178 -0.6332 -2.9966 0.0751 1.4581 -0.0876 -0.0678 0.8577 1.6881 3.7339 2.4226 5.3489 4.0443 4.8721 3.6859 1.3264 4.1971 2.8766 3.4803 -2.5143 -4.4733 -5.3567 -3.7169 -2.554 -1.8988 -2.4216 4.4534 5.7851 4.4383 -0.9247 -4.6822 -0.7001 -0.0178 -1.1095 -2.8831 0.1713 -0.5115 -6.1083 2.7068 -2.6569 -3.7364 -0.9642 1.7202 3.3178 -2.1494 -2.3324 -2.9317 -0.3003 -0.0534 -1.6565 -2.4724 1.2965 -1.9046 -1.7329 -0.4071 -0.9636 1.1289 1.5368 3.0126 1.737 3.3247 2.576 2.1309 2.4803 -1.0818 -1.9364 -3.998 -2.8523 0.4992 -0.2301 -0.1096 -0.8559 -1.6827 -2.4678 -2.6122 2.102 1.3602 -1.5879 -1.9485 -0.7273 1.4197 1.5419 -0.7153 2.2567 3.9197 0.7708 1.517 2.5136 -2.4437 1.49 4.1417 3.7084 -3.8518 2.9934 1.3117 1.7718 -0.6357 1.9252 -1.319 1.2655 0.0995 -2.3657 -0.7916 -0.4124 1.0088 -0.6351 0.0674 1.3657 -0.5774 -1.8651 2.0125 -1.8375 1.3299 0.9339 0.5308 0.8923 3.314 0.3852 -0.4494 -0.168 -0.6769 -0.8106 -1.297 -0.618 1.726 -0.7712 0.2676 -0.6451 0.2785 1.1591 2.0778 -0.8413 0.1476 -2.8261 1.3094 2.2075 -2.7737 2.3299 1.9559 1.13 1.7017 -0.4689 1.1649 0.8603 4.0549 3.1505 3.7306 -2.2215 -1.2734 -0.8987 0.6561 2.2126 -1.6741 -0.0904 -1.6636 0.4194 -2.6852 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181387100000011 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.0158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.961 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 17988059137583233977 12100795 323 18128241475740364520 12596602 18 16227485964564174723 12633257 1 17896027918483759402 13034934 17 18343010099468245168 13122387 1 18047206158507372645 13402501 40 18341052891914994810 14251757 17 18057606456016139083 14725015 67 18333733490290395225 161222 619 17987782125367713832 17093844 170 18265056834262382668 23559900 14 18340212868910259828 238918 7 18341880858461890034 24941158 1 16629976429939321972 3052486 1 18042699299221376910 3524813 1 18200315403544174018 5047190 48 18197210567412378272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 9.33 5.11 2.26 1.53 0.19 -0.79 2.25 -4.51 0.01 0.89 -3.32 0.57 2.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.543 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.3 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 17 48 61 92 11 88 89 41 6 14 86 84 16 75 12 97 39 56 50 1 64 3 66 53 37 22 40 65 13 45 27 26 82 81 60 90 83 70 54 79 58 98 96 95 35 4 36 59 80 18 76 93 19 78 99 87 23 73 25 42 7 51 85 2 44 24 62 55 71 77 29 91 31 72 57 20 34 9 74 38 67 69 32 68 94 63 52 10 33 47 43 5 46 49 15 30 28 8 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 5 -0.57 50 0.4 51 0.15 54 0.4 55 0.15 58 0.4 59 0.5 6 0.28 7 0.42 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe 25 3 0 3 3 3 0 0 1 1