6969560 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 16 16 8 8 8 7 7 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 3 -1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 19 19 20 20 21 21 22 22 23 23 24 13 15 17 16 16 18 15 17 33 17 18 34 9 10 25 26 11 27 28 12 29 30 13 14 13 31 32 15 16 19 20 21 22 35 23 36 24 37 24 38 39 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 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 33 34 35 36 37 38 39 2.2807 -0.3919 0.6948 2.8697 -2.1724 0.1196 -2.133 6.2285 4.9502 6.2609 3.7315 5.0807 3.8094 2.3763 1.4863 1.9543 -0.7651 -2.7509 -4.2356 -4.9184 -4.8864 -6.3131 -6.2812 -6.9944 7.1059 6.2875 4.8886 5.0314 6.2299 7.203 5.2694 5.0037 -0.3052 -2.7314 -4.4026 -4.374 -6.8687 -6.8126 -8.0804 1.8421 2.7917 -2.4248 -3.0571 -1.0683 0.3776 1.0281 -0.3079 -1.1349 0.9245 -0.2672 1.8703 1.0949 -0.6964 0.3488 -2.1488 1.3481 -0.107 -0.0872 -1.2859 1.1294 -1.2674 1.1478 -0.0507 -0.9373 0.0222 -1.8455 -1.7042 0.593 1.4676 2.4246 2.601 -0.5341 1.7296 -2.2413 2.0835 -2.2003 2.0947 -0.0363 0.3237 -1.2832 -0.4013 -0.3995 0.6575 0.0018 -0.3893 -0.2124 -0.0037 0.7035 0.0584 0.4294 0.279 -0.067 0.0564 -0.3042 -0.5092 0.16 0.1546 0.1263 0.1785 0.1215 0.1739 0.1453 -0.0253 -1.2577 -0.8335 0.93 1.7496 0.5682 -0.4983 1.2425 0.1486 -0.8148 0.1023 0.2433 0.0986 0.2021 0.1437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006A58D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9701 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335974372846314864 10411042 1 17909271283244484094 10595046 47 18272651243022727531 10835480 77 18338510847076226461 10906281 52 18041579003856712068 11315181 36 18272653463821669001 11421498 54 16558478491425319818 11646440 116 18187656812173201001 11719270 70 18342172259198179538 11963148 33 18333725836433035426 12107183 9 17623863322969301041 12236239 1 17704071802572166093 12516196 113 18410855473388064801 12596602 18 17561086916797424723 12730499 353 18413108351496666442 12838862 33 18340187661757255032 13073987 5 18341337700218922105 13383665 225 18043269963026357116 13402501 40 18335420174970196714 13533116 47 18059857242243805595 13685833 64 18335142011967237273 14251764 18 18342460357346432193 14790565 3 17759811738117284900 15183329 4 18410855439270647145 15196674 1 18410856538666385851 1813 80 17313109627168959653 21033650 10 16154838899386961685 21197605 99 18268433601759495951 21267235 1 18408610257437205132 21521721 280 18201155555171640440 21623969 137 18411139138428389559 22224240 67 18343013437116737360 22956985 138 17608074387793424186 23522609 53 18045249113863128636 23557571 272 17676769764612721108 23559900 14 18340199804247356521 239999 70 18202290177961921438 3004659 81 17822012020932057660 335352 9 18413110572343002862 33824 294 18411136926847565610 350125 39 18411136940070239996 3545911 37 18412263939245649641 3633792 109 18342737365673348961 4073 2 18260271888581550659 4093350 32 17060341799700894198 42630746 31 18272654537146644486 4325135 7 17894915139791449828 4340502 62 18272650164758946404 5104073 3 18267574720332988464 5486654 2 18340773723372755924 59755656 215 18410296887247802518 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.04 17.55 2.58 0.78 13.42 0.47 -0.08 0.53 2.83 -1.44 -0.63 -0.15 -0.25 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 5 2 4 10 7 3 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.23 15 0.1 16 1.03 17 0.5 18 0.54 19 0.09 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 5 -0.57 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 3 4 16 anion 5 1 11 13 14 15 rings 6 19 20 21 22 23 24 rings 6 8 9 10 11 12 13 rings 24 0 0 0 0 0 0 0 1 11