44565047 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 9 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 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 8 9 14 13 18 45 27 28 6 7 10 30 8 31 32 9 33 34 35 36 37 38 11 12 13 39 16 40 15 41 42 43 16 17 44 18 19 20 21 22 23 24 27 46 28 47 25 48 26 49 29 50 29 51 52 53 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 6.2296 -6.9227 0.2484 4.3156 -4.4748 -4.9885 -4.9849 -6.5088 -6.5052 -2.9661 -2.1598 -2.4052 -0.7729 -8.3707 -0.1831 -1.0162 1.2263 1.4605 2.2755 2.6972 2.3735 3.1963 3.6058 2.9817 4.799 4.1749 3.4024 4.1885 5.0836 -4.9219 -4.7151 -4.5223 -4.5182 -4.7091 -6.9946 -6.8138 -6.8077 -6.991 -2.5772 -3.0382 -8.6775 -8.9251 -8.675 -0.5974 0.1153 1.6786 3.1521 3.3999 2.2878 5.5061 4.3975 3.5232 4.9297 -3.5074 -1.1485 -1.2587 3.623 0.463 -0.2009 -0.3111 -0.3774 -0.484 0.6172 -0.5235 1.8916 -0.3367 -1.3564 0.928 2.0633 0.7321 -0.6223 1.7139 -1.3715 2.6759 1.7054 -1.1713 -2.2935 -1.8928 -3.0151 3.5997 2.6727 -2.8147 1.4667 0.4077 -1.1835 -1.3028 0.219 0.6072 -0.9039 -1.0886 0.4953 -1.524 2.7749 -1.8965 -0.4119 -1.9737 3.0645 -2.26 2.7147 0.981 -0.4632 -2.4604 -1.7383 -3.7322 4.3698 2.7108 0.1569 0.0443 0.0561 -0.159 -0.0231 1.264 -1.2485 1.2246 -1.198 -0.0274 0.0226 -0.0823 0.0153 0.0513 -0.0392 -0.089 -0.0299 0.0293 -0.0737 0.0631 0.9256 -1.1156 1.1024 -0.9441 1.1343 -0.9124 0.8376 -1.1121 0.1269 -0.0678 2.135 1.4121 -1.3088 -2.1687 1.2395 2.1373 -2.0618 -1.3007 0.0656 -0.1217 0.954 0.009 -0.8013 -0.1345 0.1011 1.7583 -1.9225 1.9014 -1.7646 1.9439 -1.697 1.5924 -1.9036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8023700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.9151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18409729526400540997 10165383 225 18264773345231769428 10411042 1 18266741282155896338 11135926 11 18196076953306123661 11445158 3 18340480089100953902 11475781 23 16878483697748315301 11963148 33 18191301800388225939 12107183 9 17984433940825753689 12166972 35 18201436939647933522 12236239 1 17988931106987239745 12616971 3 18201996630106259775 12730499 353 18339087110689520529 13009979 54 17916310433398240704 13140716 1 18409168848062501635 13383665 225 17894642443923844837 13383668 362 18269539702251992826 13533116 47 18410856581404945529 1361 4 18265331897449883207 13782708 43 18040434369951422843 13955234 65 18412542150068548568 14114211 68 18118420646555854532 14790565 3 17472706200355889557 14955137 171 18198622138588989172 15064981 113 14201938152792152595 15081414 286 18261393394800419229 15250474 111 17845642764045106167 1577012 14 18059582417084315817 15927050 60 18125442162592043790 16112460 7 18341620343205548619 16991971 28 18270692965738388998 17492 89 18339924801084422236 17844677 252 18335703811043593933 1813 80 18268712702193642294 19377110 9 17917711322944252985 19841028 212 18336828684886426003 20028762 73 18343019965520762191 20554085 129 18057595672308658256 20771845 171 17896044397814364772 20771845 65 18201717311313817362 21033648 29 17414689013654321922 21049683 271 18335147475540483276 21267235 1 18339362967912486951 21344244 78 18130498657179590616 21792934 111 18342448219964260193 22311459 1 18265615570685036389 23081809 10 18131354129313999425 23522609 53 18050603722447090461 23559900 14 18337944606459886017 249057 25 17846224332802392697 249999 5 18410853309056798848 25147074 1 18272380736823188057 255183 451 18340212890811727782 27425 322 15142103156696560692 3411729 13 18261390117956240792 34797466 226 16950565532302430893 350125 39 18336829701775420132 4073 2 18116155661413545051 5104073 3 18410019819203197217 513532 50 14129063634055836254 5385378 56 18341048627202972024 54076057 127 18339935916628524715 5912855 24 18055346092592242279 59755656 215 18334580178821786316 6004065 56 18336825308604268290 70251023 43 18336547114301368811 9831232 110 18271249305542034407 9962374 69 18411972581254493399 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.59 17.44 4.02 1.12 32.3 0.99 0 -10.37 -0.45 -10.36 0.05 0.14 -0.02 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1278.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.6 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2010.05.05 1 7 8 3 4 5 2 6 11 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.19 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.27 16 -0.15 17 -0.05 18 -0.2 19 0.05 2 -0.81 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.19 3 0.03 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 5 3 13 15 17 18 rings 6 10 11 12 13 15 16 rings 6 2 5 6 7 8 9 rings 6 20 23 24 25 26 29 rings 6 4 19 21 22 27 28 rings 29 0 0 0 0 0 0 0 1 2