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1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 17 2 22 20 53 2 1 23 2 25 30 58 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 4.3945 0.0678 -1.9511 0.4442 -8.8888 -8.9606 3.2243 3.1347 -3.8173 2.1936 -6.4921 -5.7871 -5.4549 -4.7632 -4.4355 -7.4603 -0.0778 -2.4465 3.9249 -1.5377 3.0541 0.8682 1.4099 2.7446 2.3352 4.8143 2.9896 4.809 -8.5053 1.3814 3.7169 2.8452 4.2268 2.2922 3.7805 0.4297 2.2513 0.3888 1.2996 3.1934 4.3634 -7.0621 -6.5 -5.2759 -4.9281 -5.9558 -5.2615 -4.2386 -4.9272 -3.697 -7.9776 -6.9024 0.1051 -1.7287 -1.7619 3.6713 2.4026 1.7613 5.4987 5.4334 4.2392 2.412 2.3023 3.5738 5.4111 5.4959 4.2009 4.0657 2.5327 4.9578 -0.2811 -9.5714 -0.3499 1.2619 3.4802 2.1951 3.9241 4.9659 4.919 4.1762 1.0197 -0.1077 -0.1441 -2.9928 1.8874 0.4945 1.8791 4.6405 -1.185 -2.4489 -0.6967 0.2928 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-1.8597 -2.2688 -3.5794 -1.3148 0.6358 -1.1689 0.2619 3.4534 3.3728 3.3167 1.8757 0.7642 0.2931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B85E9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.2902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.067 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18413103935927791437 10305334 12 17689977348469758080 11093857 5 17755596175823186643 11115154 58 18057911085198524356 11456790 92 18115313246844281169 11763715 3 18194121820596825258 12741549 16 16486696845405882714 12788726 201 18192439571858650014 13009979 54 18044933459852790910 14118638 360 11458422437050708887 14400156 260 18267319654878253793 15001296 14 18343584066899107881 15420108 30 17772170167166286950 15439362 3 17986677189169693532 17980427 26 18195511817425325958 19301679 30 17977096860346390011 21133410 230 18341325597185971096 22122407 14 18270979968632830537 3411729 13 18200024183133421680 3552219 110 17897431819456429554 376196 1 17411053251008676496 394071 54 18202560691907688251 513532 50 18201156650172146302 57527293 21 17416093180762443742 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 794.58 17.27 6.11 3.07 59.3 5.83 1.72 -0.28 -1.66 -10.93 -4.72 -6.58 -0.1 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1674.975 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 446.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 56 18 26 30 36 13 53 41 5 7 55 50 44 29 58 37 33 17 57 39 20 54 21 23 11 42 59 43 46 49 38 32 45 48 9 6 47 35 8 52 40 31 22 2 14 24 15 16 28 12 3 51 19 34 4 25 27 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.48 14 0.3 15 0.3 16 0.06 17 0.34 18 0.57 2 -0.56 20 0.06 21 0.3 22 0.57 23 0.57 24 0.12 25 -0.14 29 0.66 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.18 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.57 40 0.28 41 0.28 5 -0.65 6 -0.57 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.5 73 0.15 74 0.15 8 -0.36 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 29 anion 4 19 26 27 28 hydrophobe 6 24 25 31 32 33 35 rings 6 30 34 36 37 38 39 rings 6 9 11 12 13 14 15 rings 7 2 10 17 22 23 24 25 rings 41 2 2 0 0 0 0 0 1 1