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2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 16 1 17 18 45 1 1 17 4 16 19 46 1 1 18 6 22 16 47 2 1 19 2 17 26 48 1 1 20 1 21 3 49 2 1 21 7 20 23 50 1 1 22 2 5 18 51 1 1 23 8 21 24 52 1 1 24 9 25 23 53 2 1 25 3 27 24 54 2 1 31 29 69 33 70 38 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 69 70 71 72 73 74 75 76 77 78 79 80 -0.0276 2.4876 -1.7049 -1.1224 4.2441 2.387 -0.4577 -1.447 -3.7687 1.6785 -1.4543 7.3799 8.3552 -8.025 -9.6043 0.5943 0.2613 2.1041 1.0975 -0.402 -0.3249 2.843 -1.4386 -2.8042 -2.7659 0.8684 -4.0616 4.9918 -1.8598 6.4797 -3.2572 6.9787 -4.1895 6.9506 7.4681 7.4123 7.9294 -5.6074 7.9016 -6.157 -6.3999 -7.4993 -7.7419 -8.2918 0.1726 0.5245 2.4749 0.8496 0.2642 0.6472 2.5945 -1.2545 -3.0906 -2.6251 -0.1763 1.1622 -4.2402 -4.9224 -3.9972 2.1114 0.3017 -0.5672 -3.5425 4.7877 4.6999 1.5207 7.0536 6.6746 -3.462 -3.9194 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-0.7495 -0.1364 2.0904 1.5793 -0.6847 2.5949 -1.9524 -0.024 -0.2216 0.5091 -0.6366 1.7862 0.4917 1.8223 2.5547 1.2424 -2.3658 -2.0736 2.171 3.3339 0.7063 2.9052 2.2906 0.8815 -2.1682 -0.1034 1.3506 -0.8788 1.1543 -2.7417 -2.2168 -2.9603 -2.2608 2.4068 -0.8014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050980800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.859 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18413388748152093995 11331351 85 17774716567023447937 13617811 41 18335417989776445782 13782708 43 17632568345621177282 14040222 275 18337676428781376234 14295346 376 18271817761200364998 14400156 266 18341894078925374997 14918310 93 17489311867252390126 15198563 99 18335410241165165453 15400415 2 17329692233479704745 16989713 51 18410291368109578941 16991971 28 18338799017511397107 21792938 79 15502388819470618709 21792965 169 18186812353384568246 21927370 108 18408044018435354859 23576562 1 18260831492692807548 25269216 80 18411420592995939414 3552219 110 17822014198754523725 44880168 125 17489013950718597558 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 817.46 26.18 6.09 2.12 6.51 9.23 -0.69 -31.5 -8.29 -7.93 -1.71 3.24 -0.14 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1733.013 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 450.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 29 39 82 80 37 73 61 53 98 66 96 64 60 77 46 83 35 50 38 41 79 85 88 91 13 22 90 62 47 63 75 76 40 67 5 25 44 58 33 20 52 68 54 17 31 57 99 65 72 74 18 34 97 70 56 32 42 78 89 21 28 81 69 45 48 71 30 24 27 26 49 84 11 10 12 94 51 9 92 36 19 93 23 15 43 59 14 95 100 7 16 86 87 8 55 4 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 1 -0.56 10 -0.68 11 -0.57 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 28 0.28 29 0.71 3 -0.56 30 0.14 31 -0.14 32 -0.14 33 -0.18 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.03 39 0.08 4 -0.43 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 0.08 5 -0.56 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 66 0.4 69 0.15 7 -0.68 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.45 77 0.45 78 0.15 79 0.45 8 -0.68 80 0.45 9 -0.68 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 23 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 16 17 18 19 22 rings 6 3 20 21 23 24 25 rings 6 32 34 35 36 37 39 rings 6 38 40 41 42 43 44 rings 44 10 10 0 1 1 0 0 1 180