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-0.8134 1.7681 1.6021 6.1052 -1.4344 -4.9943 -0.7626 -2.8767 0.6751 -3.5504 -0.9246 -0.5974 0.7874 1.7208 -5.6496 -5.5272 -1.5457 -0.455 3.0854 -1.6974 -0.6067 -1.2278 -5.1118 -7.0221 3.9511 3.4621 -1.3904 5.2382 4.7493 5.6374 7.4051 -1.1723 -3.1797 -3.1034 -3.2863 -3.1282 -5.5385 -6.7213 -5.3134 -5.1134 -1.9168 0.0287 -2.1818 -0.236 -5.7697 -5.0793 -4.117 -7.3514 -7.2815 -7.6053 0.6659 3.6449 2.7788 -1.4954 -0.5207 -2.2895 5.0591 6.6213 7.9607 7.3591 7.9556 -2.2056 -1.7975 0.8881 0.3311 -0.6539 -1.627 0.1248 -0.6245 -0.3108 -1.6534 1.593 -1.4502 -1.2498 0.0217 -2.6149 -0.2896 2.3738 2.1824 -0.5076 3.746 3.5546 4.3364 -4.0119 -0.2313 0.1743 -1.6716 5.8033 -0.3253 -2.1711 -1.4979 -0.2354 -0.2057 0.4042 -0.8482 -1.4699 -2.6268 -2.3704 -2.6654 0.0439 0.4522 1.9271 1.5959 4.3447 4.0031 -4.7506 -4.2433 -4.1648 0.8139 -0.6732 -0.7242 1.1089 1.0887 -2.2044 6.0386 6.3387 6.1783 -3.0845 -1.9412 0.4152 -1.2249 -0.2485 2.2939 1.2663 -2.152 0.9848 0.6135 0.071 -0.4349 0.7718 -0.3175 -0.1242 -0.2217 1.3693 0.8166 -1.0774 -0.7884 -0.1965 -1.1957 0.9514 -0.8673 -0.9964 1.1508 0.1768 -0.5281 0.0681 -0.0317 -1.5118 0.3902 0.1661 -1.3141 -0.4751 1.142 -1.3969 0.5753 1.8217 -1.1741 0.1482 -1.8524 -0.5699 -1.2196 0.4907 -2.1142 1.7276 -1.7632 2.0687 -1 0.5422 -0.9579 0.0886 1.0364 -0.7158 -2.2812 0.4703 -2.1676 1.4548 -0.0033 -0.1105 -1.8137 -0.3662 1.8254 1.6094 0.1952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044534500000014 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.0559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18120346978406105656 10940486 97 17630318869131943407 11115154 58 18408881859307462895 11445158 3 16630236008972647856 11646440 116 18261406554574289867 12107698 1 18408599280365921112 12516196 113 18412265064516875919 12788726 201 18262236595695994163 13140716 1 17898315997864848554 13383665 225 18266484060928455604 13540713 5 17607526830517091858 13590594 115 18339372933138622761 14028597 1 17895187758054791283 14068700 675 18260829319348827372 14347332 77 18265614286531740098 14394314 77 18411418423483937091 14725015 67 18411125953665093456 14932701 244 18337665330659697660 14955137 171 18265075651004964155 15131766 46 16414332641952335400 15219462 58 17908103682961113770 15420108 30 17468199942180764212 16087824 20 18266460902987371925 18393751 57 18055896918479876842 18608769 82 18341888580982283112 20238998 120 18342737446866706281 20642791 13 18336834082947614628 20775438 99 17401755819503231223 2132832 1 18186811287673594628 23559900 14 17896329184864474830 23929065 36 18337378345398377176 249057 3 18411981399945698911 25147074 1 17606118377454179586 255183 313 18053687788681650041 283562 15 18334012748547218051 4017518 198 17262721487549420140 4280585 95 18339918312016643907 469060 322 17604440587087450837 6004065 56 18194400223933362711 7226269 152 18187364345826248050 7399639 24 18130785647068382118 9962374 69 18055351603636851439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.53 14.19 5.4 1.48 6.24 8.59 0.08 -12.84 0.02 -7.3 0 0.91 -0.28 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 20 5 38 2 34 9 35 19 36 14 23 13 26 31 17 33 1 25 18 22 15 30 16 24 3 8 21 37 10 27 4 7 28 32 11 29 6 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.57 10 0.27 11 -0.14 12 0.63 13 0.56 14 0.05 15 0.27 16 0.27 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.14 25 -0.15 26 -0.15 27 0.14 28 0.08 29 -0.15 3 -0.53 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 51 0.45 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.81 7 0.58 8 0.3 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 cation 5 5 7 9 12 13 rings 6 11 17 18 20 21 22 rings 6 19 25 26 28 29 30 rings 31 1 0 1 1 0 1 0 1 3