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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 -6.4442 3.1519 -0.4568 1.9475 4.6686 -1.0495 -4.3359 -1.3242 1.8428 1.9132 4.5052 5.9214 2.7647 2.8081 5.9099 6.8405 0.8894 3.5396 0.9368 2.2639 2.197 -0.0954 1.2163 -0.0382 -2.1296 -2.2488 -3.1803 -3.4005 -4.2609 -3.1491 -3.4793 -5.2635 -1.4344 -2.4733 -4.1545 -5.2082 0.8097 0.8203 2.1691 2.2891 0.9001 3.7992 4.1835 5.8043 6.319 3.7728 2.3972 2.4596 3.8377 6.1181 6.0423 7.5461 7.4214 -0.0951 1.0048 3.7252 3.4337 -0.9721 1.2508 -5.117 -0.5424 -2.342 -4.3026 -6.0907 -2.5855 -4.0989 1.2041 0.7792 1.5042 -3.593 -1.6889 4.208 0.3592 -1.4925 -0.7268 0.9511 2.0591 1.6498 0.6782 -0.2412 -2.0641 2.5414 1.9049 0.3437 -0.854 -0.5612 -2.3937 -0.8787 -1.7955 -1.4723 -0.6467 -1.5529 -0.963 -0.1769 1.1712 -1.0521 1.7901 -0.4473 -2.4525 3.1385 -1.2404 3.4299 3.9965 -3.2326 -2.6283 3.9331 2.0482 1.6125 -0.1447 0.9328 0.4478 -0.4167 -2.5031 -2.8299 2.5595 3.5719 2.5956 1.6178 0.8943 1.0345 -0.9376 -0.747 -0.1629 -1.502 -3.3246 -2.6842 -0.2145 -1.7817 1.3672 1.6741 -2.9592 3.6279 -0.7641 5.0708 -4.3147 2.9716 3.96 4.7107 -1.2837 -1.4093 2.1214 -3.0461 1.1169 1.8247 -0.1827 1.6305 -2.366 -4.4731 1.8564 1.6099 -3.1844 -4.5703 1.8523 1.6868 -2.6569 1.2931 -1.1935 0.784 -0.6679 -0.3746 1.5798 1.0693 1.18 1.0904 0.5832 0.3797 -0.0962 0.6801 0.3095 -0.6727 1.5426 0.9065 0.1027 -0.5751 1.5527 -2.3996 -1.3215 -5.0891 -4.8101 1.3816 2.8912 2.6091 0.9367 -2.7535 -3.2227 -5.3447 -4.8142 2.7753 1.0113 2.5195 0.7632 -2.9378 -3.2112 0.7412 2.3475 -0.8396 2.6403 -0.6745 2.1461 1.2038 -0.2019 -1.1956 0.8217 0.1924 1.8979 0.4569 1.8852 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053B28E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.3567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.175 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17477211995508847991 10369192 42 15697714908925266944 10940486 97 17906758915294329327 10985338 15 17198573376048977601 11049842 53 17621629136558494855 11763715 3 18340499892994974210 12166972 35 17967245420770237643 12655364 131 17676774288178530852 12788726 201 18124626165976441389 133893 2 16806472321151949558 14068700 675 18187915196989055074 15297060 5 16904161463710981312 15444296 8 17915714627234707445 15815584 197 17692253349706634139 15876981 60 18410004403969212560 16991981 162 17696519188719756557 17980427 23 18114467768798244254 19315092 285 18187643665119896655 2132832 1 18187085069951959599 23559900 14 17556013589648327306 27425 322 17125356828157800473 3388396 114 17823716337280902453 3493558 16 18334857217097105128 4149490 64 17096367418507928011 44802255 64 17203032029697818382 469060 322 17313937503811600232 508180 173 16081912772883754431 5951187 136 15757670904216240944 6669772 16 17621589944686565257 6700243 42 17702969005009676613 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 726.67 12.67 4.94 3.79 2.86 4.09 -5.68 -11.55 2.69 -3.9 1.68 5.41 3.3 -5.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1584.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 3 7 11 13 8 17 9 14 4 12 5 6 16 15 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 0.27 11 0.27 12 0.27 17 0.41 18 0.41 19 -0.12 2 -0.57 20 -0.12 21 0.54 22 -0.14 23 -0.14 24 0.42 25 0.14 26 0.1 27 0.03 28 0.1 29 0.1 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 -0.15 36 0.18 37 0.28 4 -0.81 5 -0.81 58 0.15 59 0.15 6 -0.62 60 0.4 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.6 8 -0.6 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 5 4 9 10 13 14 rings 5 5 11 12 15 16 rings 6 19 20 21 22 23 24 rings 6 27 29 30 32 35 36 rings 6 7 25 26 27 28 29 rings 6 8 26 28 31 33 34 rings 37 0 0 0 0 0 0 0 1 3