71949 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 35 17 16 7 7 7 7 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 2 3 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 17 17 18 18 19 20 20 22 22 23 24 24 25 25 26 26 27 21 23 16 21 14 15 16 6 14 15 17 19 9 10 14 28 11 29 30 12 31 32 13 33 34 13 35 36 37 38 17 18 39 40 19 20 22 21 41 23 24 25 26 42 27 43 27 44 45 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 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 -0.2825 -2.2042 1.1796 1.0124 2.5366 1.4251 -1.899 3.2807 4.1166 4.1825 5.1005 5.1664 5.9899 2.2911 0.5332 0.3141 -0.7333 -1.0578 -2.0538 -1.3634 -0.2479 -3.333 -3.489 -4.387 -4.7072 -5.6052 -5.7653 2.74 3.4602 4.6775 4.7557 3.619 4.5458 5.7239 5.8376 4.616 6.6477 6.6369 -0.8744 -0.6704 -2.3655 -4.2761 -4.8483 -6.4293 -6.7139 -4.652 1.0556 -1.84 0.8158 2.3833 2.9689 1.7261 0.1187 0.7715 -0.5272 -0.2228 -1.5148 -0.8644 1.0984 2.0232 -0.3854 2.1334 -0.5432 0.5327 -1.9499 -2.7554 0.2325 0.4386 -0.2669 0.1431 -0.5625 -0.3575 -0.6516 1.1676 1.6267 0.2627 -1.0219 -1.0044 0.2885 -1.9039 -2.3718 -0.1015 -1.6155 3.1789 1.5624 -2.3513 -0.4292 0.297 -0.9518 -0.5876 -0.8044 2.4153 -0.5463 -0.6226 -0.3267 -0.8806 -1.0821 0.4032 1.5175 -0.6624 2.1322 -0.037 1.0711 -0.2101 -1.0858 -0.6379 -1.8474 -0.7143 -0.6245 -0.8092 -0.7373 0.0717 1.4398 -0.6892 2.0516 -0.0774 1.293 0.9561 2.3025 1.1181 -1.1681 -1.4577 2.6657 2.8744 -0.811 0.3696 0.6369 1.5381 -2.1448 -2.782 -0.8975 -1.7582 3.1185 -0.668 1.7692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001190D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18270410387239724646 10366900 7 17313106336685862401 10692045 39 16773523174814668798 1100329 8 18340484585684058215 11115154 58 16767561816153809815 11578080 2 17983293730013988417 11796584 16 16153427225161880835 12035758 1 18412258433256026578 12422481 6 18411420596462828847 12553582 1 18261662732420473662 12633257 1 18342172306342177348 13140716 1 18264766743370403126 13540713 5 18049436243256442918 13583140 156 17458889501476698759 13965767 371 16982975647460006265 14178342 30 18196098746144490093 14341114 328 17417820560335892025 14787075 74 17560798849177926283 14840074 17 18334857225217469210 14955137 171 18408611353001869346 15420108 30 18128530479821306975 16110190 28 18337104674819886976 16728300 4 17461696442840742226 17349148 13 18340778112760572201 1813 80 17675924279437453852 19591789 44 18266737979036188198 20028762 73 18272367611651415655 20197701 30 18059852848708903151 20261772 1 18408036321337118850 20511986 3 17846215498329146121 20739085 24 18267880384169916238 21033648 29 18128231468250488576 21304303 64 12175622910449103803 21637258 2 15791723109928908512 22182313 1 18194116322268001286 22956985 138 17900263000719221594 23184049 59 18408606988977649069 23559900 14 15936699267307332117 23569917 315 18271806865143272439 25147074 1 18194117653992718924 2838139 119 14908173123490045616 392239 28 17703234035226939707 4340502 62 17989215845564426811 465052 167 17967823763917901355 5104073 3 18267585891152385667 513202 73 17971190327374085738 56633871 153 18410567366939865454 58807428 26 18413669110426514270 7064713 232 18273219720256082923 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.38 11.65 3.37 1.87 2.01 3.76 -0.93 0.57 -7.37 0.79 1.61 -0.46 -0.93 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.172 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 8 11 3 5 10 4 7 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.06 14 0.01 15 0.01 16 -0.04 17 0.43 18 -0.09 19 0.45 2 -0.18 20 -0.15 21 0.1 22 0.09 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.08 4 0.38 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.34 7 -0.7 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 7 acceptor 3 4 5 14 cation 3 4 6 15 cation 5 3 16 18 20 21 rings 5 4 5 6 14 15 rings 6 22 23 24 25 26 27 rings 6 8 9 10 11 12 13 rings 7 4 7 15 16 17 18 19 rings 27 0 0 0 0 0 0 0 1 1