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4 12 15 18 50 3 1 18 15 55 20 21 24 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 4.9132 -1.0172 -2.4303 -0.2879 -2.1595 -0.7074 -0.9474 -3.3961 1.1543 -0.4218 0.5057 1.3178 -4.5677 -3.95 2.2042 -5.3852 -6.5105 3.5718 -7.4146 4.6239 4.4535 -6.5697 -8.5408 6.0049 5.3679 6.9331 6.8186 6.4373 -2.8752 -0.7391 -2.8388 -2.2412 -0.6403 -0.0886 -1.501 -1.3983 -2.8999 -0.5842 0.6584 -0.8675 0.5009 1.0085 2.3367 0.9532 -5.2357 -4.2099 -4.8486 -3.2343 -4.2138 1.9794 -4.7405 -5.8392 -6.0669 -7.1437 3.7931 -7.8718 4.7049 3.4438 -5.9929 -7.2093 -5.875 -8.1423 -9.1847 -9.1656 5.3248 6.6909 7.9767 7.427 7.2289 7.4746 5.7751 3.9967 -1.5949 1.2657 0.6379 0.3828 -0.8816 -1.0366 2.7332 1.0026 0.786 1.1467 3.1924 2.2405 0.0049 2.4142 -0.0273 -0.1409 -1.179 0.4002 -1.3257 -0.4141 -1.8534 -1.7408 -2.3371 0.0285 -2.2297 -0.3399 -1.8208 0.6861 0.9295 0.5638 -1.3802 -1.3862 -1.7258 -1.4454 2.8569 3.4114 0.9895 0.1581 1.3227 1.8857 4.1929 3.295 2.6239 2.3447 0.3426 -0.978 2.5852 3.1749 2.5993 -1.0532 -0.4078 0.8241 -2.1545 -0.9143 1.4191 -0.3523 -2.4906 -2.1311 -2.6486 -1.9408 -0.9496 -3.3371 -2.3994 -2.0435 -3.3112 0.2806 -0.1202 -2.0048 -2.4346 0.9907 0.9327 -1.881 -2.1909 -0.3803 -0.303 0.6624 -0.2131 0.2754 0.0888 -1.4214 0.8087 -1.8068 0.3068 1.2002 -1.5506 -1.1923 0.6282 -0.2632 -0.3669 0.7879 0.8717 0.6073 0.1744 2.08 0.657 0.7715 -0.9975 -0.3596 -0.7338 1.859 0.6604 1.6528 0.4843 -1.1814 1.1238 -0.5313 1.0282 -0.6387 -2.3973 -2.248 -1.8207 -2.482 0.7561 -0.6626 1.2128 2.2315 -2.3543 -1.8748 -1.7964 -1.5091 -0.1461 0.3783 0.5742 -0.0086 -0.6067 -1.2239 1.0761 1.0888 1.0334 -0.1244 1.8729 2.947 2.3772 0.4546 1.5405 -0.193 -1.1691 -1.2322 -0.1031 -1.6272 0.0779 1.9543 2.6827 -2.345 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033BD9B000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.7704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18335988635429994912 12035758 1 18343012333030632435 12422481 6 12319446719052386595 12516196 113 18343576348278465280 13533116 47 17703502285761793648 13673619 4 18259984899114562861 13685833 64 18342174474899735146 13690498 29 18260259738303491813 13782708 43 18333165064058648707 14767858 380 15430034361972961291 14840074 17 17131822167134780700 14955137 171 18411702097652578249 15064986 266 18341623568810000432 15183329 4 17203318983987188510 18335252 98 18411981369353023794 18608769 82 18333729152126175707 20511986 3 10087642585539689789 20554085 129 8502376581334503533 21049683 271 18261674869561053292 21150785 3 16443066105720972071 21267235 1 18409447003287558801 21315759 40 16153697705143600448 21365058 113 18186523232849353373 21403212 168 9367351418719139308 21682296 61 18413670219292344039 21781051 124 18114474451978769355 22149856 69 18131073718782563376 2260408 40 17203342095596540015 23522609 53 16127812018528427112 23559900 14 18342443838965911864 23569943 247 17774433863697394071 24771750 20 18047192140315348196 249057 25 15430029912387024844 255183 451 18187646955371125245 2747138 104 18410012143463278905 2838139 119 12901822775135843247 3004659 81 18334851698317258772 3178227 256 18411982494486918507 3383291 50 18335136522857323243 34797466 226 18410576206583499364 437815 12 18336270119508311019 46194498 28 18260259768437204868 5104073 3 17630878323297892594 636775 8 18260272949085154774 999808 66 18410575089644173295 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.36 21.68 2.84 1.64 9.62 1.14 0.16 -19.06 -3.07 1.3 0.02 -0.07 -0.14 3.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 13 15 16 3 12 14 18 1 7 17 6 8 11 9 5 4 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.68 12 0.14 15 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.14 25 0.28 26 0.14 28 -0.3 4 0.14 50 0.15 55 0.15 70 0.15 71 0.15 72 0.4 9 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 13 16 17 19 hydrophobe 6 2 4 7 9 11 12 rings 6 20 21 24 25 26 27 rings 28 5 4 1 2 0 2 0 1 1