3179722 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 56 57 58 59 60 61 62 63 64 8 8 8 8 8 7 7 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 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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 31 31 32 32 33 33 34 34 36 36 36 17 20 25 28 26 28 35 36 12 17 46 18 19 20 9 10 22 29 11 29 13 14 37 15 38 39 16 40 41 16 42 43 44 45 18 47 48 21 49 50 22 23 24 51 52 25 53 27 54 26 27 55 56 57 30 31 32 33 58 34 59 35 60 35 61 62 63 64 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 2 1 1 1 2 1 2 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 56 57 58 59 60 61 62 63 64 -1.8946 0.5857 -5.3225 -3.866 8.4738 -3.7759 -1.453 2.1376 2.7818 2.9025 4.1395 -4.3754 -5.8902 -3.961 -6.127 -4.9072 -2.5766 -2.2234 -2.2141 -0.0426 -2.6252 0.6838 -3.8472 -1.7754 -4.1813 -3.3497 -2.1379 -5.1161 4.0333 5.1731 5.0058 6.4496 6.115 7.5589 7.3916 8.2305 -4.09 -6.3422 -6.3394 -2.9109 -4.1216 -6.2079 -7.0577 -4.4252 -5.1841 -4.2342 -3.1216 -1.6571 -3.0874 -1.603 0.3774 0.4829 -4.5207 -0.8276 -1.4861 -5.9361 -5.1374 4.0256 6.6117 5.9138 8.5509 7.8048 7.6198 9.2008 0.6936 -0.5444 -2.4368 -4.294 -0.9887 1.9984 0.5374 1.4297 0.842 1.8543 1.5314 1.8852 2.0334 3.03 3.5406 4.1776 1.3889 1.637 -0.5692 0.4222 -1.5859 1.598 -1.4478 -2.6694 -2.4071 -3.4675 -3.6271 -3.6353 0.9288 0.4363 -0.1721 0.5656 -0.6512 0.0865 -0.5218 -1.5986 0.9182 1.5264 1.6201 3.3192 2.74 3.889 3.8116 4.8748 4.7461 2.5961 1.7726 2.5706 -0.1705 -1.0567 1.7322 2.5126 -0.6251 -2.7799 -4.4645 -4.3326 -3.3726 -0.2894 1.0349 -1.1126 0.19 -0.8861 -2.5024 -1.9109 0.6837 -2.4253 0.7486 1.2358 1.9974 0.2811 -2.0171 -1.3528 -0.3346 -2.368 -2.0107 1.5878 1.5263 2.5047 1.4896 2.1559 -0.065 -1.516 -2.6141 -1.9854 -1.5888 -1.3562 -0.9261 -1.3043 0.0076 0.2859 -0.3542 1.5239 -0.7926 -0.077 1.167 -0.6242 1.8639 0.0726 1.3167 3.264 2.0161 0.6679 2.4378 2.3953 3.5505 0.4533 1.9982 1.4611 3.0498 -0.4009 -2.1278 -1.5603 -3.1446 -3.384 -0.3153 -1.9226 -1.1403 -1.8243 -0.1327 1.3171 2.5879 1.6227 -1.5914 2.8247 -0.3583 3.9787 3.1649 3.664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003084CA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.055 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18341899580467471817 10305334 12 18260269638161300571 10319688 67 18202569449841974561 10319926 262 18200890520986594454 10677351 27 18260268513349542846 11059845 2 18338521845796257953 11443803 9 17631721661712640029 11607047 191 18055918693315941825 11763715 3 17459200727401966700 12655364 131 18264762156909957087 12788726 201 17763216865667185677 12988421 55 18197498420537024709 13560911 23 18201990071586132192 13782708 43 15719663283220363772 14950920 106 18339360872052933516 15320294 125 18187932716028923172 15444296 121 18272936020502865048 15705408 1 10817699692200266385 16067689 68 18408879608365130010 16114785 44 17704071781567179727 16728300 4 18044662142563854351 16993427 108 18050004686764088555 21033648 29 17132124536589497860 21133410 221 17345733270652039745 23522609 53 17897472625386886108 24180151 214 16383998400179266741 312425 54 18200585909669951466 4366758 6 18338519613479140669 484985 159 18114454643721196407 5104073 3 18339918320860091572 5372103 7 9335946325476896969 563151 248 18187094918470101825 58260988 114 18114465647358628763 6009941 240 18060138705084778392 60111433 81 16541874487319987113 6691757 9 18340759356301300501 9896288 288 18341624719650830135 9981440 41 17418094282833057509 999808 66 16226051046482587664 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.63 21.28 4.93 2.98 46.93 1.85 -0.18 -1.61 -19.11 -14.6 -3.12 2.04 -0.47 -4.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1475.099 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.9 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 56 8 65 16 1 15 51 36 5 31 12 67 22 37 27 17 53 58 63 69 20 6 39 46 34 54 21 57 60 26 49 9 72 4 30 19 68 10 64 28 61 3 18 29 52 11 62 70 44 43 14 71 40 35 41 23 7 42 32 45 55 38 47 25 13 33 48 59 66 50 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.57 10 -0.42 11 -0.23 12 0.3 17 0.57 18 0.36 19 0.44 2 -0.57 20 0.57 21 -0.14 22 0.32 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.56 29 0.46 3 -0.36 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 46 0.37 5 -0.36 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.66 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 11 29 cation 5 12 13 14 15 16 rings 5 3 4 25 26 28 rings 5 8 9 10 11 29 rings 6 21 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings 36 0 0 0 0 0 0 0 1 2