68938071 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 8 8 8 8 7 7 7 7 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 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 4 21 10 13 12 30 14 18 36 10 15 17 16 17 15 20 32 19 20 11 22 12 23 24 13 25 14 26 27 28 16 18 29 19 31 33 34 35 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 2 6 11 22 1 1 12 3 11 13 25 1 1 13 2 12 14 26 1 1 18 5 16 19 31 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 -5.0528 -1.8745 -2.4418 -4.207 4.2157 0.3451 1.2065 2.3039 4.6742 -0.7056 -1.1916 -2.5715 -3.0535 -3.8103 1.6998 2.2162 0.0961 3.6508 4.4845 3.6709 -3.6552 -0.2679 -1.2618 -0.5185 -3.2278 -3.6611 -3.1628 -4.6947 -0.9046 -3.3326 3.7379 1.7425 5.4887 4.0723 3.9063 3.7131 -4.0067 -2.9058 -3.197 -2.2388 0.5724 3.4487 -0.9361 -1.7089 0.031 -1.9894 1.3719 0.8872 1.0923 1.7174 2.2024 1.1355 0.0078 0.1878 -1.0663 -1.2974 -1.4314 -0.3471 1.5653 -3.2042 1.8355 0.9617 2.5111 2.3544 1.5541 -0.4736 0.4132 -1.7028 3.7206 -2.3492 2.1826 -0.7525 -0.0997 2.5237 -2.445 -4.194 -3.3263 -2.7218 0.0464 0.9745 0.0695 0.6548 1.0584 0.1047 -0.2602 0.2967 -0.1369 0.3137 -0.9893 -0.6105 0.3641 -0.3244 0.0919 -0.1295 -0.115 -0.221 -0.9117 0.2914 -0.5674 0.9883 -1.7805 -1.3281 -1.4721 1.1742 -1.0658 -0.8313 -0.1618 0.349 -0.8155 0.5448 -1.0864 -1.8981 0.7843 1.4477 -0.8707 0.2189 -1.4338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041BE95700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18114473339597505440 10616163 171 18412265000166232607 11056379 131 18339934718506585989 11552529 35 17917712439709764891 11615757 297 18131073684433341544 11806522 49 18408325518411774709 12403259 226 18411133632544612456 12403260 363 18261109656322513584 12839892 36 18339065009062590018 12916754 54 18341054038196515817 13004483 165 18410284840133666411 13167823 11 18334012748747872834 13544653 18 18262524800960134955 14787075 74 18189617326824647705 15196674 1 18410857650566764011 15352361 1 18266740363033206847 17349148 13 17676490578800532303 17492 89 18338234869019649882 18186145 218 18130511821338793464 19141452 34 18412552003245485449 19591789 44 18411982447005063558 200 152 18201993292658428525 20261772 1 18059574749639849423 21673915 165 18341050821424506919 221490 88 18340491071369466206 22393880 68 18337676304506756782 23402539 116 17967811673943568209 23557571 272 18407764737770369837 23559900 14 18410567358117510600 2871803 45 18408316705471439503 3268164 11 17312817169797238637 3286 77 18334854979207977932 350125 39 18341050830473228016 474229 33 18339923821926908734 5104073 3 18340765949181309552 5283173 99 18041547058723414869 5312544 6 18045788050659068668 9709674 26 18197780994750484863 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.62 10.26 3.22 0.84 0.7 0.21 -0.03 -4.59 0.01 -3.35 -0.31 0.04 0.01 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 42 11 31 40 7 25 52 44 18 32 34 45 26 39 17 14 43 41 29 53 58 48 22 28 24 13 8 47 20 50 15 2 55 35 30 16 23 38 12 37 4 9 3 46 51 10 33 57 19 6 5 21 49 54 56 36 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.22 10 0.54 12 0.28 13 0.28 14 0.28 15 -0.07 16 0.05 17 0.04 18 0.46 19 0.25 2 -0.56 20 0.44 21 0.23 29 0.15 3 -0.68 30 0.4 32 0.4 35 0.06 36 0.4 4 -0.29 5 -0.68 6 0.05 7 -0.57 8 -0.53 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 8 donor 3 6 7 17 cation 3 8 9 20 cation 5 2 10 11 12 13 rings 5 6 7 15 16 17 rings 7 8 9 15 16 18 19 20 rings 21 4 4 0 0 0 0 0 1 2