46496628 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 8 1 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 20 20 20 21 21 22 23 24 24 24 25 26 26 27 27 28 28 29 30 17 15 24 8 8 25 7 12 14 19 19 10 23 25 43 29 30 13 31 32 15 16 17 20 21 18 33 19 22 23 34 35 36 22 37 38 39 40 41 42 26 27 28 29 44 30 45 46 47 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 9 -1 10 23 39 18 2 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 4.4067 3.5449 6.7509 6.7203 -4.0896 3.2951 4.4575 6.1845 -2.5113 -3.8276 -8.7073 2.4252 1.6268 3.036 2.2223 0.2714 4.1029 -0.4885 4.9464 1.8145 1.4623 0.107 -1.9017 4.0707 -4.5512 -5.994 -6.6765 -6.6668 -8.0201 -8.0109 1.7942 3.1159 -0.1812 1.7773 0.9165 1.77 1.8557 -0.473 -2.4503 5.1331 3.6032 4.0146 -4.2135 -6.1876 -6.1975 -8.5974 -8.5829 -4.0944 2.6442 0.0318 -2.0693 -1.4586 -0.6249 -0.1875 -1.0964 0.5693 0.4765 -0.6701 0.3363 1.2636 -1.938 2.3778 1.0061 -2.3912 1.8624 -1.2709 -2.6184 3.2342 2.9765 1.5942 3.8041 -0.5814 -0.612 -1.8228 0.5697 -1.7981 0.4874 -0.2736 0.8821 0.1357 -2.6397 -2.1156 -3.6555 4.1174 3.6524 2.31 3.8609 4.7208 3.7219 1.176 -2.7667 1.5459 -2.7155 1.3806 -0.792 0.4314 -0.8211 -1.456 1.0824 0.9051 0.3915 -0.855 0.1437 -0.1609 -0.6666 1.6886 0.833 0.6427 0.2415 0.6278 -0.0943 -0.1689 -0.2178 1.1145 -0.5553 -0.7604 -0.3832 -0.211 0.3568 0.0032 -0.0405 -0.2876 -0.3778 -0.6137 2.3433 2.3436 1.0962 2.2084 0.743 0.768 -1.0465 -1.3837 -1.0236 0.048 0.1642 -1.3018 -0.7864 0.1751 -0.2454 -0.4271 -0.8425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C57B7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.2267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.986 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 18411420613938032126 10864689 126 18260267430121031011 117089 54 17913214161188893310 12107183 9 18197506130351312129 12522641 24 17703504493639098536 12522641 33 18265336299833566452 12522641 68 17254571902832248156 12838863 1 18260828147946355242 13008946 170 18055622061505580409 13533116 47 18342734157137645889 1361 2 18408600387966596635 13690498 29 18187079508359883813 13989917 61 18338518659389979947 15183329 4 18333728010355295825 15361156 5 17968100863124803543 15483637 11 17903074774448265771 21279426 13 18187351114124292133 23559900 14 18335415794942351057 255183 451 18411985736897330100 3004659 81 18186796998427819297 3711267 37 12108604301688603599 4073 2 17896036719340747667 4144715 1 18187085096798124761 437815 12 18408885131782482769 439807 62 18188207598262294355 46194498 28 18259979387959515221 5372103 7 15720257113735333158 70251023 43 18411419475766859568 9831232 110 18410288086886251919 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.96 22.27 4.46 1.06 44.13 0.54 -0.13 -14.91 6.61 -7.74 0.91 -0.96 -0.27 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 30 24 51 16 56 39 50 53 47 6 45 26 32 11 36 18 13 12 31 40 25 15 49 54 29 27 42 33 52 17 34 43 48 28 41 35 38 3 2 14 55 5 19 37 9 46 21 20 44 22 7 23 10 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.06 10 -0.37 11 -0.62 12 0.4 13 -0.14 14 -0.33 15 0.08 16 -0.15 17 0.06 18 0.09 19 0.37 2 -0.36 20 0.18 21 -0.15 22 -0.15 23 0.3 24 0.28 25 0.54 26 0.09 27 -0.15 28 -0.15 29 0.16 3 -0.52 30 0.16 33 0.15 37 0.15 38 0.15 39 0.06 4 -0.52 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 0.31 7 -0.71 8 0.96 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 acceptor 3 7 8 19 cation 5 6 7 14 17 19 rings 6 11 26 27 28 29 30 rings 6 13 15 16 18 21 22 rings 30 0 0 0 1 1 0 0 1 2