24825424 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 8 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 22 31 3 13 41 4 5 9 6 7 32 8 33 34 8 35 36 10 37 38 39 40 10 11 12 15 16 14 17 18 19 20 42 43 22 44 23 45 21 46 25 47 26 48 27 49 50 28 51 52 24 24 53 54 29 55 29 56 57 58 59 30 60 61 62 63 64 65 66 67 68 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 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 5 4 9 2 1 4 3 7 6 32 2 1 12 10 14 17 46 21 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 65 66 67 68 0.555 2.0602 1.1528 0.8995 1.7558 0.9444 -0.4683 1.0342 -0.2233 -1.1044 -0.5085 -2.4907 3.4219 -3.4026 0.1676 -1.456 -2.8929 3.9272 4.2888 -3.4125 -4.2956 -0.1041 -1.7276 -1.0517 5.2995 5.6609 -4.3543 -4.971 6.1663 -6.3816 1.5109 1.655 1.6273 2.8225 0.0965 1.8527 -1.0271 -0.337 0.0298 1.5671 1.8085 -4.4334 -3.1195 0.873 -1.9861 -2.1642 3.2642 3.9105 -2.4132 -3.7326 -4.895 -4.2478 -2.4642 -1.2674 5.6926 6.3359 -5.3805 -4.047 -4.3524 -5.0144 -4.3842 7.2346 -6.8454 -7.0068 -6.3727 1.9323 2.3426 1.0406 4.3868 -0.4022 -1.035 -2.5119 -1.1111 -3.3109 -2.538 -2.2844 -0.417 -1.2432 0.9234 -1.0139 -0.2838 -2.1994 2.0309 1.0899 0.1933 0.837 -1.2848 -2.6522 0.6244 3.3053 2.364 3.4718 0.9567 -1.1649 -3.8274 1.2658 -0.0443 1.7293 4.1457 -2.9225 -0.1926 -1.3595 -3.9887 -3.9264 -3.4335 -2.5507 -1.9882 -2.6724 -0.5015 -1.9588 -3.0278 1.8662 0.2389 0.9778 1.6191 -2.1618 -2.9469 -1.8227 -0.2104 1.3477 2.4935 4.4618 1.8281 -1.9439 -3.5631 -4.6883 -4.1306 0.5502 2.1254 0.0488 2.1859 0.888 2.4725 5.1166 3.5313 3.7328 0.0187 0.8661 -0.0623 0.3274 -1.4667 -0.9903 1.024 -2.1115 0.03 0.6193 -0.4937 0.9024 0.647 0.6829 0.0182 -1.5037 1.345 -0.012 1.0854 -0.7795 1.6749 -0.48 -2.0018 -1.49 -0.2323 0.8652 -0.9905 0.4611 0.2063 0.7903 1.05 1.0082 -2.049 -1.4812 -1.1267 -0.9981 0.7425 2.1131 -2.4358 -2.9847 1.8467 0.9627 1.3436 0.8231 -1.9242 1.5352 -0.3692 1.6037 -1.1172 -1.4221 2.0518 2.4987 -2.7893 -1.8824 -0.7477 1.2073 -0.7157 -0.388 -2.0421 -0.3689 0.1151 0.0343 -0.0897 1.1061 1.5939 1.331 0.6939 1.949 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017ACE5000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.3931 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.159 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18046339730802499233 10169797 241 17104297147764703507 10906281 52 18263662726311273537 1100329 8 18410296934392456561 11513181 2 17913218829685416316 12107698 1 18267021846631676059 12422481 6 18334582317066191720 12633257 1 18410296903937068089 13140716 1 18335988665859016169 133893 2 17681853017801017239 13402501 40 18334295318994218857 14068700 675 18128246990763429727 14955137 171 18121252928035922515 15238133 3 17096105588594772339 15420108 30 18269562808975395977 17980427 23 18200040667334175403 20600515 1 17749970932305839518 20775438 99 12870300309739388222 23558518 356 17188116904431266052 3380486 145 18336837407252119851 34934 24 18337393747367339451 3493558 16 17845949458452236729 350125 39 18045229245559967210 392239 28 18120096078531902489 4409770 3 18116138987606690036 5171179 24 18266724969395683869 59755656 215 18268157452916317566 6004065 56 18411980261367687833 9981440 41 17978767049052501394 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.12 10.63 5.07 1.61 3.56 2.65 -0.51 -0.86 3.87 -2.68 -1.34 -0.71 0.01 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.412 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 64 50 17 40 52 35 7 34 21 83 26 70 33 41 81 24 72 58 45 84 22 71 11 53 82 39 31 60 75 86 62 63 32 46 19 37 15 44 77 55 38 79 6 65 47 25 1 57 78 85 5 4 49 74 69 61 14 80 8 9 28 54 76 16 3 10 56 42 30 23 67 43 73 66 20 59 51 12 18 48 36 68 13 27 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 -0.14 11 0.03 12 -0.14 13 0.1 14 0.14 15 -0.15 16 -0.15 17 -0.29 18 -0.15 19 -0.15 2 -0.87 21 0.14 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 -0.15 3 0.51 31 0.28 41 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 53 0.15 54 0.15 55 0.15 56 0.15 62 0.15 7 0.14 9 -0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 2 donor 1 27 hydrophobe 1 30 hydrophobe 5 3 4 5 6 8 rings 5 3 4 7 9 10 rings 6 11 15 16 22 23 24 rings 6 13 18 19 25 26 29 rings 31 2 2 0 1 1 0 0 1 1