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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -0.0038 -2.7015 4.3092 -0.6296 2.196 0.0886 -4.5868 0.1323 1.5688 0.1146 0.0573 1.5142 -1.9947 2.2955 0.0521 -0.4926 -2.6724 1.4453 2.2734 1.5876 3.6803 0.2754 2.3306 1.658 -3.2935 -2.6978 -3.9432 2.2643 4.357 -3.9731 3.649 -3.3439 3.7305 -4.5765 -5.2096 -5.186 5.7247 -0.3792 0.1369 -0.5417 -0.4633 -1.5598 1.3522 1.9283 3.3557 0.5174 4.2507 -0.2092 2.4133 1.88 2.2558 -3.2736 -2.2173 1.7089 5.432 -3.349 4.2201 4.3449 3.701 -4.579 -5.7038 -5.6643 6.2155 5.9974 6.0852 -1.5281 -3.0005 3.8799 -2.0263 -2.0056 0.7561 2.952 -0.7923 -0.8748 -3.2487 -0.5846 -3.1901 -2.0247 0.3852 1.2226 -4.4891 -0.7274 1.3637 -4.3627 1.4866 0.458 -5.6489 2.3351 -5.5869 -0.1459 -0.0738 1.0939 2.6609 1.6323 1.7631 2.7337 1.1589 2.4097 1.7018 2.9267 3.5047 3.8854 0.0305 1.4595 0.5238 2.1888 -4.5944 1.7062 0.3789 -4.3255 1.4722 -0.385 -6.5992 2.0228 3.3343 -6.4879 -0.6579 -0.5111 3.5136 1.6214 1.6509 1.431 3.1122 2.7516 1.2238 3.4109 4.462 3.1521 3.7562 4.8734 -2.2307 0.9133 1.8725 0.3177 0.6285 -1.7907 1.2125 0.0391 0.5366 0.204 -1.4467 0.3181 0.6663 0.8917 -3.1579 -0.0473 0.7986 -3.762 0.1926 1.3727 0.7403 -0.1743 -2.9778 -0.0533 -0.303 2.0244 -0.1806 1.7022 1.0698 1.0608 1.5508 2.1458 -3.5671 -1.2732 -1.1199 0.1331 1.6932 0.5284 -1.0601 -3.7571 -3.1562 -0.2063 -4.7994 -3.7906 0.2947 1.5427 0.3595 -0.3794 -1.9317 -2.9834 -0.1511 -1.2636 2.8958 2.0834 0.9258 3.1168 -3.5399 -2.9952 -4.6065 -2.2501 -1.9539 0.3128 2.3422 0.6403 1.9977 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E906000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.2518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.961 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11059845 2 17981287331968222536 11434127 23 17701547431228922200 11763715 3 17037539328436232530 11828422 8 18339649919168029884 12166972 35 17829908529455295121 12422481 6 17676476268656005964 12608794 3 17977343289174695408 12788726 201 17612606921718278495 13009979 54 17034152815596079786 13134695 92 17836932196432180675 13590594 115 17261591777752326691 13726171 33 14783515825662049215 13965767 371 18114730560709253192 14415360 78 18338781361285341446 15082195 135 18114471072261195655 15297060 5 18192175787614978436 15324884 4 17751075804717147109 15439362 3 18268700615771147801 15629462 23 15963404896980589703 16114785 44 17983273109147954440 17980427 26 18199446814800610852 21033648 29 18114173095667101785 21860390 5 17771338678260853871 23559900 14 17608108477000910625 469060 322 16590523895261072912 46939830 39 17757570555135110156 5171179 24 17762037857782904233 550186 7 17625832939036957492 581034 39 18262525925999174956 6371380 46 18342452639500957866 6523845 18 18125192490924877192 9981440 41 18340472461439612963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.91 9.45 7.43 3.03 6.57 9.77 -3.46 -14.77 3.23 -5.79 0.97 -2.45 -3.89 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1588.847 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 101 90 39 135 45 13 60 34 92 91 47 88 43 9 62 58 50 68 59 71 122 115 109 17 44 105 38 72 111 65 114 32 20 129 7 112 104 66 93 108 51 119 106 110 10 52 113 74 12 21 31 16 22 131 134 103 56 8 84 48 49 41 70 116 42 96 4 86 95 46 55 33 69 89 19 37 130 18 121 67 76 75 123 120 23 30 64 79 57 82 29 85 36 102 11 124 63 125 40 26 126 83 117 100 128 28 127 14 27 107 133 61 73 132 98 87 25 137 94 97 81 78 77 99 6 53 5 24 1 118 80 3 15 54 35 136 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.57 10 0.12 11 0.57 12 0.18 13 0.54 14 0.09 15 0.3 16 -0.15 17 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.31 31 0.08 32 -0.15 34 -0.15 35 -0.15 36 0.16 37 0.28 39 0.37 4 -0.48 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.63 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.42 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 5 acceptor 1 6 donor 1 7 acceptor 6 10 12 16 19 22 24 rings 6 14 20 21 28 29 31 rings 6 17 25 26 27 30 32 rings 6 4 5 8 9 10 12 rings 6 7 27 30 34 35 36 rings 37 1 0 1 0 0 0 0 1 5