52914826 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 8 8 8 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 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 25 26 26 26 27 27 27 28 28 28 29 29 29 15 27 23 28 24 29 8 9 12 10 11 13 12 19 17 19 11 30 31 10 32 33 34 35 36 37 14 15 16 17 18 20 22 38 21 23 39 26 25 40 24 41 25 42 24 43 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -4.1635 4.0862 6.1021 0.0326 -2.7041 0.8144 3.1022 -0.9252 -0.4734 -1.7299 -2.1949 1.0813 -4.0553 2.3249 -4.7656 -4.6905 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-0.6488 -1.0475 0.2955 -0.2642 -1.4256 -0.2367 0.3333 -1.4237 1.0067 1.9157 0.1984 -1.8366 -2.0397 -2.5336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03276A8A0000000E Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.0139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 10411042 1 17907296555897277782 10595046 47 18410853236036943431 10693767 8 17845380968793266078 10906281 52 17822589251556688748 11719270 70 18341043048109136490 12107183 9 17550672115310674497 12236239 1 17346886645263427546 12730499 353 18409735070786075802 12788726 201 17131838621254633987 13402501 40 18333449859034880268 1361 2 18338512066218833653 13668630 136 16774082899067997469 13911987 19 18339939211316716380 14528608 73 18411980282182926983 14931854 50 18271824427664575524 15003188 100 18339361975964789716 15082195 135 18342734074836817961 15183329 4 18341611504051830033 15961568 22 17894631460990458885 16989378 47 16700352814890530774 16993438 75 18118406378659205771 17844677 252 18341897355674139625 17980427 23 17096093618099451942 18608769 82 18261117417909147411 21033648 29 18266735969149879160 21315763 129 18410286995579430201 21344244 246 17988093205838943206 21521239 73 17561095696201545646 21859007 373 18338223973415523160 221357 26 18342174474963584296 22393880 68 18201997780492980038 23516275 137 17416431847418576127 23522609 53 17632031814380996121 23559900 14 18125430926187561595 23576562 1 17974018533526971276 239999 70 18202565055700313638 3103668 31 17979357791265918838 335352 9 18411986888981890548 3472631 163 16878230860964726276 34797466 226 18131355215524033133 4058900 60 18260557714317998858 4073 2 18187089447072546539 484989 97 18197506340250535450 497634 4 18343864395225318013 5283173 99 18409164385981500825 53794403 172 18119532287065902812 6669772 16 17200213035348399312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.27 15.95 3.96 1.09 10.47 0.93 0.12 -7.58 -6.36 -2.54 -0.18 -0.45 -0.12 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 14 28 31 82 19 38 76 64 33 45 77 87 24 65 25 79 80 69 7 46 91 4 89 37 42 73 58 66 11 35 20 13 90 86 62 17 49 81 60 92 6 78 29 43 23 34 72 57 9 32 83 61 74 70 84 63 3 51 85 55 59 71 47 39 8 21 75 50 53 27 67 56 44 30 52 40 48 22 26 54 41 18 68 15 88 12 1 36 10 5 2 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 -0.15 17 0.31 18 -0.15 19 0.48 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.14 27 0.28 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 15 16 20 22 25 rings 6 14 17 18 21 23 24 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 19 rings 29 0 0 0 0 0 0 0 1 1