24850915 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 18 15 38 8 9 27 7 11 28 12 17 17 39 40 7 8 10 19 9 20 21 22 23 24 12 25 26 13 29 30 14 15 31 32 16 33 34 35 18 36 18 37 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 1 1 1 2 1 1 1 1 1 2 1 6 7 10 8 19 2 1 7 3 9 6 20 2 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 6.8898 0.3329 2.3893 -3.0357 -5.3454 -0.0178 1.4185 -0.7223 1.5965 -0.6637 3.6736 -2.095 4.6682 -2.3754 6.0147 -3.7067 -4.3185 -4.703 -0.0356 1.4659 -1.2701 -1.4272 1.7265 2.4426 -0.0979 -0.64 0.1268 2.0483 4.0825 3.5541 4.2778 4.8116 -1.5909 6.4619 5.9089 -3.9673 -5.7441 7.7385 -6.2005 -5.0593 -1.7667 2.9692 -0.0481 0.0697 0.6068 0.5937 0.9502 1.9524 2.2766 -0.4355 0.1646 -0.7062 -0.9124 -1.7123 -0.729 -1.9367 -0.1776 -1.1588 0.2197 1.1021 2.1303 2.0378 2.137 2.8565 -1.375 -0.0875 3.6371 -0.9798 1.146 0.134 -1.9107 -0.8982 -2.3125 0.2336 -0.7832 -2.7158 -1.3286 -1.6246 0.7466 1.3269 0.1533 -0.3897 -0.3484 0.8079 1.0422 -0.3068 0.0677 -0.2887 -0.6525 0.6076 0.3076 0.2242 -0.1137 -0.6862 0.5734 -1.019 0.4602 -0.4394 -1.3423 1.1564 0.6422 -1.1229 -1.7331 -0.2724 0.5946 1.6486 -1.1304 -0.1139 0.0415 1.3977 0.1235 -1.202 -1.1344 0.3059 1.6616 -1.729 -0.694 0.6061 0.518 1.6939 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B31E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.1199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18201157767116746735 11265709 11 18334575729108845972 12107183 9 18341901753562512553 12553582 1 18187633709259103738 12555020 224 18262227924067878615 12760667 363 18261109643538091978 12916754 54 18191301787987971047 13288520 33 18409166597588795814 13583140 156 15626500583880612467 13760787 5 18041001781847928404 13862211 1 18408321090469693850 14251752 14 17604140437481576196 14508225 48 18040991839468715268 14556957 393 16951428541824994526 15042514 8 18192713350132640268 15442244 35 18340209703941069685 17492 89 18050846920912519087 17539 30 18188760635816598300 1813 80 18114472196993650220 18186145 218 17314221336371830961 18643901 69 18270410382770645262 19141452 34 18273215304666004623 19489759 90 16845574201694451307 19784866 140 17603580803506606162 200 152 17894629236782337506 20374829 77 18410290311547305742 20612939 158 18114743853443253717 20645477 70 18115583906006799310 21267235 1 18334583438031693562 23175994 123 17531249486807865693 23198884 109 11386368123824196778 23402539 116 18411978053095010790 23559900 14 17988071304898107353 25147074 1 18262537926407358020 2916195 48 10953744421825591766 3004659 81 17894910733471423910 314173 85 18411989044243186902 335352 9 18409448077388150757 351380 3 18261108565469782114 4325135 7 18408044031631584076 5104073 3 18129671940446975771 53777708 50 18052543467559139319 559249 180 18342736317353331527 573450 72 18060420261391541491 59682541 35 10375576149517683783 8863177 126 17605571052702687819 9971528 1 18337383958915299576 9981440 41 17042598189989369145 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 344.64 13.05 2.35 0.88 14.14 1.31 0.01 -9 2.17 0.57 -0.68 -0.6 -0.05 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 702.25 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 103 95 68 65 93 62 13 71 57 102 80 79 44 26 47 74 4 22 15 87 14 85 55 61 28 51 94 97 38 31 2 77 60 98 69 49 86 43 23 52 72 100 73 39 20 84 101 99 30 45 16 18 50 24 10 36 53 32 91 96 54 17 90 12 3 67 89 70 78 59 29 37 19 27 66 35 25 9 48 34 42 21 40 63 81 46 92 8 6 56 75 83 64 88 58 33 82 7 41 76 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.68 10 0.14 11 0.27 12 0.17 14 -0.15 15 0.28 16 -0.15 17 0.41 18 -0.15 2 -0.9 27 0.36 28 0.36 3 -0.9 33 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.62 40 0.4 5 -0.9 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 5 2 6 7 8 9 rings 6 4 12 14 16 17 18 rings 18 2 2 0 0 0 0 0 1 6