1464 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 19 20 20 21 21 22 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 33 33 33 34 34 34 32 33 8 9 12 10 11 13 15 19 49 17 19 21 26 53 23 26 10 35 36 11 37 38 39 40 41 42 14 16 43 44 45 15 46 17 18 47 18 48 20 22 24 22 23 50 25 25 51 52 27 28 29 30 54 31 55 32 56 32 57 34 58 59 60 61 62 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 9.4948 -6.9219 -9.1184 -2.0633 -2.2919 3.2641 4.1324 -6.9305 -7.7549 -8.3668 -9.1645 -5.7892 -10.4711 -4.5022 -3.4098 -5.9128 -3.5268 -4.8016 -1.4384 -0.0065 2.1917 0.8155 2.7597 0.535 1.92 4.4003 5.7144 6.802 5.8963 8.0725 7.1669 8.255 9.7835 11.2664 -6.4433 -6.381 -7.2879 -7.8415 -8.8607 -8.3279 -9.7221 -9.6836 -10.4367 -11.0198 -11.0434 -4.3471 -6.898 -4.9281 -1.6262 0.4285 -0.1102 2.3304 3.2094 6.6815 5.0713 8.9164 7.2613 9.2529 9.4996 11.5258 11.8486 11.5683 1.6389 0.6859 2.5104 -0.2586 -2.4255 0.1044 -1.8181 1.8614 0.7854 2.3033 1.2609 -0.1344 2.9839 0.4075 -0.4584 -1.5142 -1.8185 -2.3647 -1.4622 -1.6023 -0.7159 -0.522 -1.9098 -2.8129 -2.9848 -0.5987 -0.0212 -0.8353 1.3506 -0.2773 1.9088 1.0948 2.8015 2.8372 1.6355 2.6845 1.4864 -0.1786 1.5516 3.2364 1.415 0.4754 3.935 3.173 2.2656 1.4615 -1.9483 -3.4216 0.6256 0.4263 -3.6483 -3.9288 1.0541 -1.9066 2.0118 -0.9162 2.9841 2.794 3.6934 3.7236 2.8445 1.9443 0.5417 0.0244 0.1003 -0.255 0.183 0.2639 -0.4361 -0.8516 1.2295 -1.1435 0.8698 0.0741 -0.1904 -0.1521 -0.0891 0.351 0.1833 0.4092 -0.0829 -0.1916 0.0244 0.148 -0.4115 -0.632 -0.7484 -0.0257 0.1211 0.4358 -0.0521 0.5774 0.0894 0.4042 -0.2335 -0.5353 -1.8084 -0.3769 1.9334 1.7439 -1.7741 -1.7187 1.8017 0.3041 -0.7332 0.7389 -0.7888 -0.3567 0.5133 0.621 -0.4795 0.5054 -0.8975 -1.0922 0.6078 0.5779 -0.3051 0.8231 -0.0291 -1.1938 0.3359 -1.121 0.3922 -1.0928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000005B800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.253 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.189 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113620050260991187 10533779 47 16081082628930417040 10835480 77 18341613694437833939 10930396 42 17022903442013593981 11409948 8 18261685814355438177 11421887 21 18130796620647026560 11421887 45 18270385196677135880 11456790 92 14706927337015061773 11463208 3 8935003681101684528 11578821 258 18412826905952620648 11607047 141 18041835092527046202 11607047 74 10519110769696086250 11672396 167 9295290534477468481 12089408 11 18334852840594099290 12522641 33 17632581544182305430 12522641 68 18060421356577567918 12539745 222 11891330929698872263 13248334 5 18197220235574406278 13530399 1 18187932850323357964 13553643 46 18261670385578383461 13740195 50 18186526514942280579 14251920 17 18411979149577891125 14359421 15 11384117431775107741 14617042 71 18411421722029460684 15198563 99 15267076826078842386 15247644 1 9294748485075859808 15350500 55 18412543210582540071 15461852 350 17632010952648815775 1577012 14 18410004429961029827 15840311 113 18335423440100526774 15890870 6 18342176678903649680 16087824 20 18412263939779205064 1754911 235 17489868250036914164 1768 4 18341338821405781705 1818759 1 9151168766765137041 19302320 297 18186523219901089284 19315958 150 18340209600751227911 20105231 36 12035445005203722368 20156587 128 15482123682542150556 2026 5 8574720095661911601 20721686 146 18341896281362454820 21057603 323 9871484089421186315 212700 22 8430330017448357376 21362267 313 18409161127214322272 21585482 111 18410575106803118956 23523787 8 15985100816918385718 23524908 199 17560810897320691478 23576562 1 15984237747988323305 24771293 8 18334012817430264415 25025965 108 11170197618418412745 25242607 90 11891335378551331796 3711267 37 18339935860647003729 3918712 181 18342737433923425080 4073 2 18335424586071506379 4169191 19 18272371941373230833 437795 150 14117220824594604701 4403749 210 18341895229597587847 44280117 145 18268709579858556639 44389302 135 12179837295152166168 4516262 110 18272088266545524774 54039377 194 8574711308158155003 5470011 282 11815884670107921450 6201320 82 18058744519761585097 6204607 403 17751649973737979100 636775 72 18410573951704978993 636775 8 11959719500595005989 9953998 17 17894349986714997123 9980921 7 18334853931900609477 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 663.95 39.63 3.55 0.83 14.61 0.56 0 49.78 2.31 -0.61 -0.69 -0.71 0.11 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1477.893 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 7 4 9 14 11 15 12 8 16 6 13 2 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.36 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 0.23 18 -0.15 19 0.13 2 -0.84 20 0.05 21 -0.15 22 -0.15 23 0.23 24 -0.15 25 -0.15 26 0.13 27 0.05 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 0.08 33 0.28 4 0.03 46 0.15 47 0.15 48 0.15 49 0.27 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 6 0.03 7 -0.57 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 6 donor 3 4 5 19 cation 3 6 7 26 cation 5 4 5 15 17 19 rings 5 6 7 21 23 26 rings 6 12 14 15 16 17 18 rings 6 2 3 8 9 10 11 rings 6 20 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings 34 0 0 0 0 0 0 0 1 7