45885711 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 13 15 16 16 17 17 18 18 19 13 14 7 13 24 14 29 30 15 19 7 8 9 10 14 20 21 11 22 12 23 12 25 26 15 16 17 27 18 28 19 31 32 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 0.9724 -2.0619 -0.0738 -0.7561 2.3505 -2.3974 -1.4316 -2.0143 -3.7481 -1.8164 -4.1329 -3.1672 1.0142 -1.6358 2.3515 3.4989 4.7242 4.7639 3.56 -1.21 -2.8528 -4.5138 -1.1371 0.1597 -5.1847 -3.4686 3.4711 5.6465 -0.4172 -0.4186 5.7075 3.5362 2.3964 -2.3199 0.3686 -3.5178 -0.7412 -0.2529 0.698 -1.6519 0.0953 1.997 1.3944 2.3452 1.2059 -2.5077 0.5655 1.3007 0.6529 -0.6913 -1.3372 -1.6443 -2.1617 -0.6337 2.791 -0.5927 1.6653 3.356 2.349 1.1941 -3.6609 -4.1632 -1.2165 -2.3855 -0.4153 -1.4891 0.1506 -0.0258 0.3269 0.4838 0.1542 0.8431 0.4815 -0.1776 0.1498 -0.1798 -0.1241 -0.3532 -0.0194 -0.2699 -0.1579 0.1962 0.426 1.5889 1.3362 0.7333 -0.4507 0.3817 0.147 -0.4395 -0.5466 -0.3462 0.9201 -0.7322 0.2893 0.7048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BC290F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.4726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17132114628521698696 10616163 171 18338521936322835094 11014199 57 17833554874674354790 11370993 70 18340484469830437970 11578080 2 17487609960379738233 12035759 4 18196625498704164135 12346177 29 18131062766330920119 12500047 106 18412821387124613632 12553582 1 18193559097648610954 12592029 89 18265621983402746171 12715332 25 18343303673895303521 13004483 165 17841137068120318863 138480 1 17401487044063897355 14081887 123 18199736089781134256 14178342 30 18193540371838984256 14965852 173 18339642355598024992 15006816 218 18195811756266052727 15042514 8 18336554931891206467 15196674 1 18335423443508926296 15375358 24 18201440246767404708 15415430 112 18410582816094770292 16752209 62 18339628006333926163 17859628 97 18263079933530291482 20442098 301 18411134783764113666 21267235 1 18262248745783862976 21478907 32 18123467452330092335 23402539 116 18342731902174456685 23558518 356 17971755733732178696 23559900 14 18342736330428241656 23622692 118 18127966623159878670 23728640 28 18412263960610112651 34934 24 18334010584279333072 4214541 1 18335140864847381496 5104073 3 18335141985891946880 532947 4 18053666867362953967 5364581 5 18054489564818680568 559249 180 18189330178660194058 58051976 100 18261398861797388356 5924683 9 18129932502806110334 6138700 20 18049726213362538014 69090 78 18409728439467100057 81228 2 18050833709866656961 90525 40 18409730629889864979 9709674 26 18411987948742001718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 364.33 8.72 3.13 0.79 7.25 1.99 0.1 -1.78 -0.58 -2.14 0.6 -0.29 0.3 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 780.712 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.7 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 37 12 30 28 15 21 33 16 44 36 40 46 31 26 27 9 41 17 32 29 11 49 47 13 48 10 5 43 35 23 6 19 39 34 38 22 18 8 7 24 20 42 2 14 3 25 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.54 14 0.57 15 0.4 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.57 22 0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.55 30 0.37 31 0.15 32 0.15 4 -0.8 5 -0.62 6 -0.14 7 0.12 8 0.2 9 -0.15 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 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 5 15 16 17 18 19 rings 6 6 7 9 10 11 12 rings 19 0 0 0 0 0 0 0 1 4