9819995 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 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 35 9 36 15 49 25 59 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 37 15 38 17 39 19 40 18 41 42 20 43 44 21 45 46 22 47 48 23 50 51 24 52 53 25 54 55 56 57 58 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 6 7 11 8 26 2 1 7 6 12 9 27 2 1 8 1 6 10 28 3 1 9 2 7 10 29 1 1 15 3 17 14 39 2 1 12 7 34 14 38 15 2 1 13 11 37 16 19 40 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 -3.9261 -3.9249 1.1279 2.4043 0.2957 -2.1044 -2.0686 -3.5718 -3.3854 -4.3307 -1.149 -0.8608 -1.1876 0.0275 1.2402 -0.4981 2.5502 2.7578 0.4577 4.0252 0.0743 4.2731 1.0566 5.5352 1.1817 -1.873 -2.0965 -3.7804 -3.246 -4.5521 -5.2897 -1.3573 -0.1237 -0.7061 -4.8828 -4.773 -1.8591 -0.1237 1.3004 -0.6297 2.5705 3.392 2.8012 1.9052 1.4454 0.58 3.9543 4.8888 0.3236 -0.9261 0.0056 3.4169 4.3653 0.7403 2.0454 6.4141 5.4597 5.6947 2.4823 -1.6974 2.8514 4.4343 -2.0127 -1.3775 -0.1324 1.3585 -0.3271 1.5826 0.4559 -0.5189 1.7443 -1.9496 2.6676 3.0532 -2.9835 2.8811 1.4573 -2.8621 1.3009 -3.7211 -0.1341 -3.6176 -0.2322 -2.221 -0.7486 1.9514 0.0847 1.5607 -0.1953 0.8195 0.1031 -0.2491 1.2351 -1.7522 2.9441 -2.1586 3.1838 2.4804 -3.9681 3.5882 3.1688 0.7654 1.1505 -3.1811 -1.8241 1.9607 1.6422 4.5381 -3.4275 -4.7727 -0.4862 -0.7962 -4.2806 -3.9459 0.0849 0.3958 -1.2655 -1.1135 0.9586 -0.1897 -1.3151 -2.995 -2.4484 0.5874 0.2291 0.9695 -0.5351 -0.1003 1.7102 -0.5623 2.1694 -0.1663 -0.9662 1.6636 -0.1853 0.3394 0.5126 1.1861 -0.7003 1.653 -1.871 2.4967 -2.4402 -0.2941 1.1555 1.9646 -1.6223 -0.955 0.2836 2.5921 1.4331 -1.5107 1.1235 -0.6564 3.0002 0.7788 -1.8992 2.1043 0.655 -0.8282 -0.5109 0.9552 0.8692 0.1933 2.0598 0.6017 -1.8522 -1.0439 -0.3947 2.2399 0.7843 -2.6834 -1.5296 1.9263 3.3901 2.8202 -3.3794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095D75B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.8525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12539773 59 16253678814155406498 13402501 40 18268999687624027798 17921350 177 18192168194318007532 20531524 4 18263661575297013590 22113638 7 18262223513114925192 238918 7 18270953545403200698 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 7.64 5.5 2.57 3.62 0.16 1.06 -3.23 -5.09 1.08 2.94 2.24 2.58 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.574 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 59 60 30 16 52 5 45 40 39 69 22 71 24 48 63 17 13 66 12 56 33 23 53 4 18 67 11 68 21 42 64 34 62 9 43 38 57 70 32 54 44 25 26 49 36 37 41 58 31 28 61 35 55 8 10 46 27 14 51 15 65 50 6 19 29 3 20 47 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 19 0.14 2 -0.68 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 59 0.5 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 19 21 23 hydrophobe 4 17 18 20 22 hydrophobe 5 6 7 8 9 10 rings 25 5 4 1 2 2 0 0 1 1