2276895 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 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 10 16 16 14 16 31 11 12 13 15 19 20 21 22 23 24 25 26 17 18 27 28 29 30 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 3.8173 2.2974 2.8728 0.9899 3.0967 2.1509 -1.9179 -1.087 0.3085 -3.2475 -3.5315 -3.3533 -4.2147 1.5744 -3.4391 -0.9129 2.6453 1.9509 -2.8888 -4.5497 -4.4052 -2.9415 -2.8494 -5.2599 -4.074 -4.025 1.454 -3.5825 -2.4601 -4.2128 0.3105 0.8813 2.3881 0.944 -2.1562 -1.6283 -1.5397 0.6411 -0.1799 0.4467 0.5019 -0.985 1.3708 1.0189 0.141 -1.8965 0.2602 1.1002 -1.3085 -1.4065 -1.0717 1.5732 0.9073 2.3346 0.8489 2.0959 0.5595 0.2802 -2.9385 -1.8232 -1.6691 0.7762 0.4988 0.0699 -1.4616 0.5249 0.7421 -1.2167 -0.511 1.4665 -0.2776 -0.0054 0.2853 1.2488 -1.0751 0.348 -0.9331 0.3348 -0.1385 0.0997 1.0613 0.6889 1.4842 2.1491 1.1126 -0.7971 -1.2272 -2.0509 1.4289 -0.6275 -1.4159 -1.6718 -1.2385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022BE1F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.9722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18260544515783076309 10616163 171 18200594816926169735 12173636 292 18201160954056326785 12932764 1 18187371978336456791 13296908 3 17822016389224754585 14144814 61 18201723929357441921 14251717 144 18408600357548059410 14289901 80 18342176708657243201 16945 1 18193558865767700355 18186145 218 18335146341030449433 19050596 39 18411136939711069865 19422 9 18344148077181917275 200 152 18343012329046797397 20279233 1 17749109976462939961 20645477 56 18114176420303812421 20645477 70 18339637841856584967 21501502 16 18410293614245248707 21524375 3 18194964269514686628 21618674 54 18410567418552754495 21639500 275 18410006667253654825 21709351 56 18335697282245112908 21730867 7 18335699433912672068 221490 88 18408328799746261618 2255824 54 18334019358865974018 23402539 116 17749378287090828636 23402655 69 18335983090664405349 23493267 7 17274558550333250713 23557571 272 16660357108745989103 23559900 14 18341603785541912042 23598291 2 18270968929691159965 2838139 119 17097236024098246836 2871803 45 18196644314729092807 3082319 5 18410289224962654495 3248919 1 17988640753521791951 58051976 100 18336546011170136607 58051976 378 18270677679226484855 581208 293 18333731333910896316 7364860 26 18341613672809808798 74978 22 18341615863306296865 93112 12 18337388249687432829 9709674 26 18409451414166652971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 310.07 7.74 2.04 1.14 1.9 0.48 -0.04 -0.82 -0.95 -0.45 -0.07 0.34 -0.05 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 621.644 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 30 29 21 31 22 26 28 3 23 33 4 19 24 18 25 14 1 11 5 20 10 7 17 27 16 32 12 13 9 6 15 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.34 10 0.28 14 0.3 16 0.78 17 1.02 18 1.02 2 -0.34 3 -0.34 31 0.37 4 -0.34 5 -0.34 6 -0.34 7 -0.43 8 -0.57 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 15 hydrophobe 1 8 acceptor 1 9 donor 3 10 12 13 hydrophobe 18 0 0 0 0 0 0 0 1 2