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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 -5.1484 -5.6757 -4.3241 9.5885 0.9957 -4.2802 3.6656 7.5781 -7.6558 -8.962 -7.3773 -10.1372 -8.5552 -6.4867 -9.8532 2.0909 1.4912 -0.1005 3.2215 2.6008 -1.4231 -3.8936 -2.5945 4.931 5.6239 5.4993 6.8853 6.7607 7.4537 8.8422 9.2391 -7.8038 -8.8494 -9.1857 -6.4914 -7.1708 -11.0371 -10.3456 -8.6715 -8.3474 -6.8061 -6.1335 -10.6864 -9.7879 1.7283 2.4846 1.8729 0.6918 0.1338 -0.2568 -4.5585 2.8726 4.0464 2.9777 2.1926 -1.3347 -1.6469 -3.7588 -4.6922 -2.7351 -2.3517 5.1919 4.9829 7.2011 8.424 7.0968 10.2391 8.529 9.2482 0.2612 0.6145 -0.9298 -2.1084 1.8955 1.5909 0.9956 -1.622 -0.6247 -0.2965 -2.1336 -1.1003 -2.9343 0.1508 -2.5991 2.862 0.6728 2.4755 2.2873 0.0251 1.7462 1.5744 2.3469 0.5034 -0.3137 0.8299 -0.8039 0.3396 -0.4772 -2.2043 -3.0239 -0.3272 -0.5092 0.7732 -2.3762 -2.4585 -0.8877 -0.7823 -2.723 -4.0063 1.1809 -0.291 -3.139 -2.9434 3.7748 3.1513 0.8913 -0.0674 2.5029 3.5185 2.5214 2.1651 3.0108 -0.8431 -0.3484 0.69 1.7725 0.5455 2.0365 3.3914 2.3527 -0.5599 1.4513 0.5917 -0.8185 -1.8142 -3.4406 -3.8439 -2.3927 0.6904 2.0009 0.5363 0.233 -0.2589 0.0531 0.2114 -0.8984 0.1604 -0.5753 0.1329 -0.0233 0.6836 -0.444 -0.0443 -0.113 -0.9032 -1.034 0.7442 -0.0716 -0.7883 -1.3692 -1.5758 0.5499 -0.3434 1.7811 -0.0055 2.1191 1.2258 -0.7359 -1.9381 1.2064 -1.6463 -0.4852 0.7285 -0.8948 -0.6114 1.0057 1.7537 0.5907 -0.6397 -1.3802 0.4194 -1.0838 0.3752 -1.0968 -1.9099 -1.0133 -2.1061 -0.7273 0.3915 1.7778 0.7467 -0.6243 0.8766 -1.0664 0.2855 -1.719 -1.9588 -1.2715 -2.645 -1.311 2.5071 3.0795 1.558 -1.7746 -1.7889 -2.0768 -2.8311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE6BC800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15051734218304749953 10029044 110 7997967977082456390 10280341 67 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18411706457492621214 21792965 169 15357701886498163133 21867018 265 13840278008938004329 23569917 315 18263088868186289619 25242607 90 18335129943309848937 255183 451 18040154036972322812 2851757 41 18335145310676849995 3146122 72 13335030442927923822 3711267 37 9439125398866011919 3918712 181 8862940563750956582 4339292 15 17967246477933312572 5028188 123 18261397698441961580 5372103 7 11025803093820780164 54039377 194 18334579040095829221 5470011 282 14129060300802817640 5718773 13 18187642544486957025 5758199 1 11887680589522442485 5937810 71 11314296223661955551 6289498 60 13901913319108000339 636775 72 10375870780011369983 636775 8 18335141951980068316 9689198 14 9151184168797663089 9980921 177 13470416535297591564 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 39.98 3.33 1.51 20.7 0.7 0.24 43.65 1.11 -0.65 -1.13 -2.33 -0.09 4.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1215.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 9 79 67 69 7 45 57 52 33 78 27 36 14 1 18 26 74 71 20 34 63 60 72 15 37 65 29 17 43 10 8 23 75 76 39 22 47 35 2 51 12 38 56 40 59 68 41 32 64 25 13 49 30 28 24 70 46 16 5 19 55 48 54 77 53 58 66 42 50 44 61 21 73 31 4 6 62 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.33 14 0.11 16 0.27 17 0.27 18 0.27 19 0.37 2 -0.65 20 0.37 22 0.36 24 0.1 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.65 30 0.57 31 0.06 4 -0.57 5 -0.81 51 0.42 6 -0.91 62 0.15 63 0.15 64 0.15 65 0.15 66 0.37 7 -0.84 8 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 donor 6 24 25 26 27 28 29 rings 6 5 7 16 17 19 20 rings 6 9 10 11 12 13 15 rings 31 0 0 0 0 0 0 0 1 2