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1 2 2 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 1 1 1 1 1 1 2 1 2 1 1 2 2 1 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 1 1 1 1 1 1 1 18 12 19 23 50 1 1 20 14 21 40 51 1 1 22 13 37 30 54 2 1 41 16 43 46 71 1 1 42 17 44 45 72 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 82 83 84 85 86 87 88 89 -0.2296 -1.4112 -5.082 -0.467 1.7102 -7.4548 -6.0328 4.066 2.5595 4.8206 5.4407 0.8942 -2.3721 -4.2332 4.2418 4.8076 3.4617 -0.4804 -0.6274 -5.1841 -4.5715 -3.0833 -0.984 -1.3263 -1.0154 -3.5579 -1.9501 -0.4285 -3.0096 -4.2506 1.906 -1.1055 1.1766 -0.6456 -1.5105 -3.0822 -3.5888 3.2988 -2.0827 -6.2359 5.547 3.6697 4.5553 4.5007 2.3507 6.3451 2.228 4.3881 4.0348 -1.0849 -5.6294 -4.0906 -5.3905 -2.4017 -1.1371 -2.9175 -0.1192 -3.3808 -3.5535 0.5738 2.2181 0.8772 -0.4911 -2.7551 -4.1508 -4.2529 -3.4777 3.6134 3.3121 -1.7325 6.2439 4.2814 4.6727 4.4498 1.8887 1.6368 5.6981 7.077 6.8837 -1.2016 -0.2993 2.0246 2.2925 1.4008 -8.1587 4.0912 4.7562 3.0425 1.6948 2.988 -2.3002 1.9772 -3.757 1.4994 -0.637 0.2461 3.3854 -0.6598 -0.7456 -4.0379 3.2209 2.8255 0.5778 2.3016 0.3028 -2.8687 2.7871 1.4019 -0.5145 -1.9127 2.6731 2.9045 -0.9545 0.3011 -2.4016 -1.9707 1.1934 -1.5706 1.7331 2.5218 -1.1333 4.433 -0.0677 -3.2929 -3.716 4.0144 3.1145 -4.1623 -0.2492 1.4752 -1.8231 2.5042 -0.7253 -1.2888 2.0365 -2.7814 -3.9128 -4.9353 3.4809 -0.4236 -1.9476 -2.6446 2.2345 0.4209 2.8168 2.014 -0.5567 0.4903 5.2487 4.7482 4.2569 -0.1917 4.699 3.8904 4.4947 -4.4025 3.1181 4.1255 -5.188 1.208 -2.2234 1.5287 0.2582 -0.5524 -2.0973 2.2923 1.3035 2.9435 -2.2169 -4.6884 -1.7421 -3.3378 -3.1959 -0.4726 -4.4883 -5.7578 -5.3556 -0.3362 0.7107 -4.0973 -0.0634 -1.8926 -0.3606 1.9802 3.5273 1.6148 3.4045 -0.2459 1.0803 -1.7141 -0.1697 1.5868 -0.4309 1.8253 0.6282 -1.7013 -2.3049 1.3977 1.6063 1.0972 -0.257 -2.0938 -1.5325 0.5911 -1.2297 -3.674 -0.3874 0.8107 -1.0231 -3.461 -2.4889 -4.2418 -1.1475 0.6593 1.6042 -1.1443 -0.2139 2.4288 1.4374 1.5964 0.9111 0.9409 2.1452 2.6039 -0.1591 0.4486 -0.6022 -2.3025 0.3999 2.5937 1.6298 1.8338 -0.4573 -1.0273 -4.3163 -0.4972 2.3367 -2.0769 -2.4864 -3.5268 -5.3111 1.793 2.5359 0.8767 1.4042 -2.1917 -0.7268 -0.1256 0.6337 2.4157 -0.9298 2.7751 1.4801 2.3325 3.4509 2.9602 2.3093 -5.0433 -1.669 -0.4342 -1.0949 0.4234 2.6434 -1.5982 -0.5596 -0.4184 3.7098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050AF1B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.2617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 1005 16628261101104446268 12156800 1 17981074953707827127 13947930 73 18118116974944850402 14747282 125 17916872447169773177 15406563 5 18113623400388756081 20764821 26 18189876721938920878 21792965 158 10882843535136426166 22440779 20 16444196296316078829 42626532 9 17902213535116789602 469060 322 16371293207779796755 50080093 196 18115862069938785266 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 913.95 13.27 6.83 3.93 0.29 2.23 -2.58 1.42 15.5 -4.27 -1.16 1.94 -0.56 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1924.266 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 508.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 46 65 58 32 68 73 53 24 54 72 85 57 70 78 69 44 38 18 47 51 6 75 59 34 80 48 55 77 23 12 41 29 43 60 28 81 39 50 36 21 22 4 14 52 83 3 67 5 20 10 74 82 56 17 16 64 42 2 35 26 31 19 37 40 71 63 76 25 49 11 33 27 15 30 61 62 79 8 66 84 7 86 13 9 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.57 10 -0.57 11 -0.57 12 -0.66 13 -0.73 14 -0.73 15 -0.73 16 -0.73 17 -0.66 18 0.5 19 -0.14 2 -0.53 20 0.36 21 0.14 22 0.36 23 0.57 25 -0.15 26 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.57 31 0.57 32 0.08 33 0.3 34 -0.15 35 0.08 36 -0.15 38 0.36 39 -0.15 4 -0.53 40 0.66 41 0.36 42 0.36 43 0.57 44 0.57 45 0.28 47 0.3 48 0.57 49 0.06 5 -0.57 55 0.15 56 0.37 57 0.15 58 0.15 59 0.37 6 -0.65 63 0.15 67 0.15 7 -0.57 70 0.15 73 0.37 74 0.37 8 -0.57 80 0.45 81 0.45 85 0.5 89 0.4 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 6 7 40 anion 6 19 24 25 28 32 34 rings 6 26 27 29 35 36 39 rings 49 5 5 0 0 0 0 0 1 128