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7.6084 4.7759 5.3048 5.6426 8.2434 8.6935 3.3729 4.43 5.1024 2.5233 2.8626 3.0501 3.7235 -0.7258 -1.5722 -2.9734 -1.2496 -3.4851 -1.0605 -2.6276 -3.8218 -1.9181 -3.2961 -6.6307 -7.096 -7.5239 -8.4682 -8.8961 -9.3682 7.0283 7.6181 8.9866 7.486 8.7403 8.2613 9.45 9.2037 4.8219 5.7581 1.7941 2.3954 3.3201 -0.5927 0.0086 -3.0247 -4.9036 -1.5098 -3.9629 -6.4017 -7.1652 -8.8359 -9.597 -10.4366 -1.0235 1.3829 -0.2787 -0.4392 0.3453 0.6235 0.0498 0.4736 -0.8134 1.562 -0.274 0.0816 0.6745 -1.8862 2.8419 -0.4204 1.965 -1.6928 3.042 -0.2972 -1.3955 -1.1971 0.978 0.0936 -2.6861 1.1731 -2.2951 -3.7656 -3.5705 0.8755 2.1696 -0.1709 2.4199 0.0797 1.375 -1.9663 2.18 0.4801 -0.3025 -1.2509 0.3116 0.8458 -0.885 -2.8872 3.6965 2.1645 -2.5436 4.0397 1.8271 -2.8829 2.1715 -2.187 -4.7591 -4.4118 2.9896 -1.1829 3.4285 -0.7339 1.5699 -0.4156 -0.0022 -0.4398 0.7153 0.6931 -0.466 -0.0833 -0.2048 -0.4087 -0.0008 1.2758 -1.1672 -0.2127 -0.6276 0.1847 -0.4242 -0.0145 -0.6319 0.1815 0.7002 0.4836 0.4784 0.9088 0.6901 0.272 0.9038 0.2617 0.0583 0.0531 -0.4634 -0.2516 -0.6721 -0.2483 -0.6688 -0.4569 -0.5352 0.1768 1.5593 2.0684 1.2621 -2.1486 -0.9542 -1.2515 -0.7946 0.3367 -0.0182 -0.8027 0.329 1.079 0.2744 1.0688 0.2555 -0.1026 -0.1118 -0.0889 -0.8394 -0.0835 -0.8316 -0.4545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EF9800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.2461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.976 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335699417676996637 10369192 42 18334289835238250125 10625338 86 16370721522348108541 10835480 77 18342739662716000464 11135609 187 18340486652496887307 12013929 2 18341895178890390866 12013929 29 17545591264186431629 12838862 33 18410564072409227627 13150687 139 18410295787678334455 13811026 1 18412544335768850497 14117953 113 18410860953771635828 15064981 194 18264507228846274377 15064986 266 18262804102536265927 15131766 46 14059294183286509302 15183329 4 18413110545602696688 15347591 1 18190745438987580072 15361156 5 17968387856902589084 15392192 104 14129063612766240497 16758388 162 18187917353447285698 18335252 98 9655578512866886469 19053607 189 17978221987697202624 20105231 36 10953736682331571448 20505436 4 17967245395480995691 20715895 44 18411139138433644811 21781055 127 17988642931160233723 21792934 111 18342452648581970504 21859007 373 18040991791828221637 23559900 14 18272088331507779834 23576562 1 18189895495589319853 24893992 56 18187645829989031585 249057 3 18410576201359870132 2851757 15 18410856586016482223 335352 9 18410577292440020492 354706 109 18198608003825790506 3633792 109 18342460301052947593 4073 2 18115312314530961762 4098825 35 18341889714979970535 4874694 18 18272367573386819990 6009941 240 17894355496830938843 6081469 158 18186237312417752820 99344 41 18411417306623661023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 690.4 28.69 3.37 0.9 15.71 1.53 0.05 -14.87 -6.08 2 0.09 -0.33 0.01 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1559.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 12 6 14 15 11 5 2 13 4 3 10 8 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.87 10 0.1 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 0.18 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.4 37 0.4 4 -0.18 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.18 7 0.74 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 cation 1 1 donor 1 2 cation 1 2 donor 3 7 11 12 hydrophobe 6 1 2 7 8 9 10 rings 6 20 21 22 23 24 26 rings 6 21 22 25 27 28 29 rings 6 30 31 32 33 34 35 rings 6 8 10 13 15 17 19 rings 6 8 9 13 14 16 18 rings 35 0 0 0 0 0 0 0 1 3