70540801 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 8 8 8 7 7 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 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 11 12 19 6 7 23 8 19 30 8 11 13 14 22 12 10 11 15 12 16 24 25 26 27 28 29 17 31 18 32 18 33 34 20 21 35 36 37 38 39 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 -1.2078 -0.7309 2.5322 1.3009 1.5547 0.25 2.1895 0.3466 -2.2878 -2.1678 -1.0924 -0.8421 1.5228 3.4962 -3.5551 -3.3124 -4.6939 -4.5728 2.5736 3.7864 4.91 2.4339 1.1199 2.1929 0.608 1.2487 4.199 3.9732 3.3318 1.556 -3.6771 -3.2436 -5.6757 -5.46 4.1417 3.4786 4.5821 5.763 5.2505 -2.4629 2.5497 0.9209 -1.5828 1.1029 -0.7324 -2.0142 0.5305 -0.4717 0.8353 -1.3118 1.3992 -3.1172 -2.493 -0.9961 1.6211 -0.2112 1.0955 1.262 1.9272 2.1491 -1.1947 -2.286 -3.4811 -2.7567 -3.9695 -2.818 -1.6906 -3.3339 1.7618 -2.0125 2.6431 -0.6197 1.7056 1.2943 2.8906 2.7886 2.6304 1.1993 -0.8679 0.9165 -1.5108 -0.3619 0.5951 -0.1496 0.6828 0.2989 -0.2615 0.2048 -0.4585 0.507 1.4945 0.0642 -0.5462 0.3886 -0.3628 0.1042 -0.3314 0.2952 -0.7012 1.3674 -1.0753 2.2806 1.9777 0.8624 0.8385 -0.5092 -0.6191 1.3708 -0.9112 0.7516 -0.5842 0.2469 1.1164 0.7173 -1.5274 -0.2132 -1.1269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04345E0100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.9213 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18409449180466556749 10967382 1 18342453764117887169 1100329 8 18409443661851040714 12236239 1 17969214698252695080 12644460 14 18335709295036199945 12788726 201 17632024048368273769 13140716 1 18268997497021564147 14181834 199 18336272219525869846 14790565 3 18129395804215438145 14955137 171 17405462934323701522 15196674 1 18341611495567247397 15536298 74 18342736291166406490 16945 1 18198332060724264859 1813 80 17824810149661136298 19591789 44 17690563413193516715 19784866 9 18408317808982512312 20600515 1 17408803216605514530 20612939 158 18408602530827768207 20739085 24 18194990473163141329 21267235 1 18341618053893007863 21501502 16 18341610378670002649 2255824 54 18261674770707798290 2334 1 18342734118303169443 23366157 5 18114744837359957866 23402539 116 18200028585718071468 23463225 33 18340482249675198403 23559900 14 17916023443493526670 25147074 1 18272647914412458505 2748010 2 18343859992498289077 335352 9 18053663569255026717 34934 24 18201435934277393732 350125 39 18267306426115153252 3759504 43 17970350532133478640 394222 165 18334856121410874778 4340502 62 17676490575107088571 474 4 18041282157508209516 5104073 3 18338524045663208337 59554788 191 17978218370827141533 59755656 215 18342745117978321548 6138700 20 18410860933050744222 7097593 13 17830451683403750595 7364860 26 18340767057572956426 90316 7 17181644079578314746 9981440 41 18121215644010154618 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.6 8.33 3.27 0.99 1.35 1.42 0.02 -3.43 -1.18 -3.3 0.66 -0.36 0.18 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.242 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 3 8 6 9 11 4 2 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.09 11 0.47 12 0.47 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.06 23 0.4 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.87 5 -0.54 6 0.11 7 0.37 8 0.12 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 7 13 14 hydrophobe 6 6 8 9 10 11 12 rings 6 9 10 15 16 17 18 rings 21 0 0 0 0 0 0 0 1 24