51875481 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 9 9 9 8 8 8 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 16 16 17 18 18 18 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 16 24 19 24 15 13 15 34 9 10 12 22 11 22 15 18 31 14 32 33 17 20 17 19 38 35 36 37 21 21 39 40 23 25 27 41 42 26 43 28 30 29 44 29 45 46 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 12 8 18 15 31 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 -6.1183 -6.0097 -5.4598 0.4612 1.5515 4.075 3.2741 0.9199 0.5046 -0.0004 -1.1045 2.3482 4.0933 3.4431 3.3312 1.6496 2.2104 2.4903 2.2721 4.079 3.4897 -0.7699 -1.7128 0.4058 -3.0283 -3.946 -1.3151 -3.5484 -2.2329 -5.3528 2.5463 4.2769 5.0642 2.6237 2.2559 3.5113 1.8066 1.7063 5.0383 3.9765 0.3406 -0.4969 -3.3587 -0.2984 -4.2472 -1.9229 -1.1403 1.0299 -0.0153 -3.097 -4.3748 2.0257 1.4142 2.8967 1.7412 3.5949 2.8632 3.3871 0.244 -0.9922 2.2173 -2.5503 -1.3999 4.2995 -3.2799 -1.7377 -2.8993 1.7635 0.7297 -4.253 0.8269 -0.1796 -0.3742 -1.2835 -1.3806 -0.0763 3.9558 0.1348 0.4173 1.6542 3.7625 4.6865 5.1521 -0.8389 -1.4182 -3.4767 -5.1519 -4.1876 1.6793 -0.4839 -2.0786 -2.2407 0.0982 0.1769 -1.642 -1.0458 0.6822 1.0834 -1.0101 -0.0919 0.446 -0.7716 -0.6852 0.0606 -1.1962 -0.6708 0.1237 -0.6704 -1.1861 1.2813 0.3164 0.3375 0.8421 0.0478 0.3563 -0.185 -0.0976 0.2028 1.1107 0.9573 1.4114 -0.2817 -0.8568 -2.2711 -0.7181 -1.7527 2.2073 1.3641 1.2108 -1.966 0.7376 1.6197 -0.8087 0.433 -0.6873 1.4798 1.202 1.9978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03178E9900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.2231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10316853 100 18266452101290328086 10366900 7 18270945960222242598 10816530 90 17842008964278428309 1100329 8 18337671894034201518 11014199 57 17617090747669931886 114674 6 18409727335940281120 12522641 33 18050571747116425199 12553582 1 18123165047412856274 12788726 201 17546706610001645255 13122387 1 17186432989746277354 13140716 1 18192146208602296552 13402501 40 18341326721665438708 1361 2 18267026059645745171 14117953 113 18190741027835238703 14725015 67 18199477738549629466 15110567 62 18411131441857531725 15927050 60 18046908173845246126 16728300 4 17699601266220382194 17138139 8 17099765742291522799 17492 89 17835803375874321187 18681886 176 18335142050601831362 19930381 70 18339922718167695491 20511986 3 17458636570932044573 20775438 99 17693136188914328917 20775530 9 17982999348391053314 21285901 2 17846782922947744797 23559900 14 18202557363276378932 3298306 158 18268706121702312587 338550 245 17978789008946167703 3882209 13 17335373865300076435 463206 1 18261111807974658455 5309563 4 18337110184719777724 532947 4 18410008797884072139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.05 10.23 5.93 1.18 15.26 0.04 -0.02 0.7 -0.94 -6.66 0.83 -0.13 0.02 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.439 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.9 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 60 109 9 58 67 85 14 113 49 64 77 8 26 114 66 12 72 71 68 115 90 112 39 94 100 28 31 44 40 24 4 51 69 103 79 99 10 62 56 101 25 3 47 106 108 73 61 98 75 87 2 18 105 55 110 92 43 45 104 52 19 21 29 27 13 30 46 50 48 78 41 35 6 33 11 88 91 15 81 97 42 96 38 76 16 5 63 17 20 107 54 84 36 34 102 93 53 83 37 22 111 23 65 57 116 7 32 89 70 86 95 80 74 59 82 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.34 10 -0.42 11 -0.23 12 0.32 13 0.44 14 -0.14 15 0.57 16 0.08 17 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 0.46 23 0.05 24 0.56 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 34 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.57 7 -0.73 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 9 11 22 cation 5 4 5 16 19 24 rings 5 8 9 10 11 22 rings 6 14 16 17 19 20 21 rings 6 23 25 26 27 28 29 rings 30 1 1 0 0 0 0 0 1 2