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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 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 20 2 24 22 57 2 1 25 2 27 32 62 3 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 3.3918 0.0926 -2.1654 4.9402 1.0341 -9.6306 -9.0691 -0.8755 -1.0949 3.3383 -3.7134 2.4095 -6.3521 -5.1207 -5.9301 -4.0554 -4.8502 -7.3769 4.5518 0.0322 3.4499 -1.3056 -2.4268 1.1995 1.3842 2.6718 2.1306 3.936 5.5672 5.2971 -8.7545 1.2402 3.4883 2.3499 3.7125 3.1321 0.1146 2.2506 -0.0006 2.1351 4.4995 1.0095 5.6595 -1.1633 -1.1333 -6.7949 -5.4108 -4.6934 -5.5411 -6.7893 -4.4301 -3.185 -4.5302 -5.2441 -7.4426 -7.0916 0.0506 3.8775 2.9667 -1.4843 -1.3148 1.9606 3.4163 3.2187 5.0889 6.3919 6.0043 4.6838 6.1794 5.6641 3.9251 1.9347 4.3283 3.1346 -10.5412 2.9227 0.9887 6.3629 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0.9624 -2.5044 0.6948 -1.0757 -1.4367 -0.0521 1.168 1.2006 -0.0231 2.1811 2.5185 -1.8264 -1.7088 1.935 2.5482 1.5156 -0.4325 1.108 -0.7788 -0.9442 -1.1852 0.773 0.0663 1.7818 0.0945 -0.1771 1.4742 3.5059 1.2363 4.3469 -2.0318 -1.23 -3.4536 -3.3002 -3.9055 -5.1844 -4.1339 1.8981 1.1333 0.6881 -2.2989 -2.2829 -3.5599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1A1F800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.5784 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18263658264452157459 11093857 51 18059021592359588718 11719270 70 18129648734960058763 11991303 11 18265624353860579687 13636023 51 17894348856853852849 13692114 37 17917129689550985691 15082195 135 18202286866632021103 15968369 26 18197214746314862551 19319366 153 18187924028042962704 21583282 1 18260263067119429932 21716022 299 17127638388078434980 21792938 324 11819262413137150023 21792964 463 17824534408365733799 22149856 69 17703790272678753225 23559900 14 18055362331630700009 27425 322 17823715238080263396 3103668 31 17840022185110467823 4112364 45 17095809905423596429 57527295 17 14547922575957130248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 865.16 17.1 6.88 3.96 52.14 8.38 -1.7 -20.13 -3.38 -6.44 -5.53 -7.68 1.6 -4.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1818.881 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 485.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 46 41 34 26 37 45 43 35 24 23 38 27 42 16 31 33 25 22 20 9 32 14 40 44 2 17 30 29 36 39 28 8 21 10 13 7 18 5 6 12 19 15 4 11 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 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 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings 45 2 1 1 0 0 0 0 1 2