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1.7796 0.4758 -2.4054 -2.3438 -2.4895 2.175 2.0975 2.1226 -0.2634 -1.5818 2.159 2.0481 2.4946 0.6188 -1.0794 -0.1436 -1.3127 -0.4466 0.9721 -0.7718 0.4315 1.9578 1.2806 1.9301 -0.3759 -1.8637 -0.9404 2.1492 -1.2798 0.1358 -1.5807 -2.7663 -2.2647 -1.3667 0.8915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00072FDA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.6624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.425 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122906421588066916 10076449 9 18131073744383392681 10299344 5 17749389265696851410 11007060 377 18336555914647257907 11135926 11 18413387619018488327 11181472 205 16443897259328935820 11315181 36 18201723972454957505 11524674 6 17346881165296861886 11578080 2 16879893167916655821 11719270 70 18272932700941382182 12236239 1 17095519617447943313 13782708 43 17845370114935790646 13811026 1 18410290324041694072 14117953 113 18335137592150997821 14251764 18 18412547600439984534 14294032 229 18041278742730654933 1454969 45 18411415107304727047 14840074 17 14634860964159004072 14856354 85 18260837032999470286 15131766 46 17026013023836982844 15183329 4 18411987949480187576 15301273 46 17458344135156245598 15461852 350 18272090525967114351 15849732 13 18334015012512103836 18608769 82 18412543228120897452 18681886 176 18339074990444967657 19611394 137 17969798551800819235 20721686 56 18336833004489161499 21033648 29 18058717143982373248 21267235 1 18336270132319489273 21781051 124 18262811764778741786 21792961 116 18202008707638555336 23559900 14 18339356474148841033 23569917 315 18342463685277057487 23576562 1 17751368489026049756 249057 3 18410576214851641476 335352 9 18410292527729344876 3383291 50 17988924491888752134 350125 39 18410575068084680972 4073 2 17968100880315450146 4197921 191 18334299760839417028 4339292 15 12822999942884290877 44802255 64 15791718729685512491 5104073 3 18335705984428700827 5265222 85 18267313217386460638 59755656 215 18411420592542141678 6081469 158 18113332003114009885 6669772 16 17704078360966791918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 720.36 23.5 2.55 1.34 32.04 0.4 -0.03 0.27 3.45 -1.28 -0.06 0.11 0.02 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1528.766 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 9 6 20 12 11 19 18 22 17 14 10 21 15 3 13 5 8 7 1 4 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.68 11 0.28 12 -0.28 13 0.14 15 -0.12 16 0.06 18 0.42 2 -0.68 23 0.49 24 0.06 27 0.06 28 0.45 29 0.06 3 -0.57 33 0.45 34 0.06 35 0.06 37 0.66 4 -0.57 5 -0.57 6 -0.65 64 0.4 7 -0.57 74 0.4 8 0.14 81 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 30 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 24 31 32 hydrophobe 3 6 7 37 anion 5 8 9 10 11 14 rings 6 12 13 15 17 18 20 rings 6 13 17 24 25 27 28 rings 6 8 9 12 15 16 23 rings 37 9 9 0 0 0 0 0 1 12