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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -8.3523 -5.5977 2.8887 4.1652 0.9867 5.0593 2.0429 -0.4668 -3.3806 -2.7523 5.1483 6.3809 5.0117 6.4183 6.2567 3.8696 4.0904 2.8858 1.5768 0.6316 1.197 1.1444 1.2578 -0.1202 -1.0656 -0.6918 -2.371 -1.7638 -0.0463 -4.5616 -5.659 -4.6367 -6.8313 -5.8089 -6.9063 5.2993 6.4224 7.2839 5.8553 4.108 5.6143 7.3639 6.2181 7.1162 3.5486 4.0632 2.3714 3.2523 1.9149 0.4819 0.5268 1.7206 0.6784 0.5552 1.8795 -1.4533 -3.3545 -2.0366 0.4144 -0.4626 -0.817 -3.7912 -7.6782 -5.8521 -2.3462 1.4105 1.9865 -3.0474 1.3604 -1.2033 -3.2549 1.7656 0.8302 1.2428 1.2352 1.325 -0.1786 0.2072 -1.1627 1.6565 -2.1821 -2.1536 1.7736 1.4612 1.8731 -3.6655 -2.9018 1.6657 1.3508 1.2489 1.1506 1.5487 1.0362 0.0775 0.391 -0.9856 -0.3585 -1.7353 -1.4217 1.9266 2.3007 1.2537 -0.3825 -0.2513 0.3628 0.2466 -1.9365 -1.3855 0.8469 2.5524 -1.1895 -2.3096 2.1488 -2.8509 -4.5152 -3.9999 -3.7686 -2.0846 -2.6003 0.9919 1.4235 1.6305 1.0012 0.041 1.8137 -1.2591 -0.1025 -2.5629 -0.2421 1.7446 0.7693 -1.0268 2.7049 0.067 0.3441 -2.6152 0.1711 -2.0583 0.533 -0.382 1.1187 -1.4252 -0.7736 -0.1966 -0.1507 0.7556 0.4238 1.3945 -0.9179 1.43 -0.8451 -1.32 -0.3304 1.0209 -0.7704 -2.9141 3.634 0.0741 0.8762 -0.826 0.7782 -0.9238 -0.1217 1.3729 -0.8799 0.2383 1.7901 1.7266 -2.1546 -1.9771 -1.5467 -0.1303 -0.8636 -0.7986 0.7021 1.7776 -1.6877 1.745 1.1183 2.2999 -1.1832 -0.6408 -1.6937 1.7468 0.9961 -3.9591 4.6269 3.4436 3.6701 -1.4516 1.4095 -1.6272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423857100000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18335139825871360794 11456790 92 11815628462455468334 11828532 37 16081946965418558563 12596602 18 17632578261972644592 13347071 3 18050853513735206899 13402501 40 18260550030341801426 13560911 23 16486982834625252283 1361 2 18260552264278748196 13782708 43 18260821583785516713 14840074 17 18261111889231072566 14955137 171 16773794813830740776 15352257 5 18410012147853184895 15475509 35 18131344250003028051 15510800 12 17677061260787551907 15721738 202 18272371953546236338 20429585 67 18408603626113052410 20554085 129 14117802380266866245 21197605 99 18411699924135739758 23516275 137 17702130064959445494 25269216 80 16805612443224879397 33382 64 18413106164994582240 437795 51 18059851809605970464 46194498 28 17822010934764541116 463206 1 18338233872539225198 5104073 3 15266484287747694205 6086070 43 11527940158157505389 86090 222 18334011705070859226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.37 18.51 3.53 2.3 19.19 3.39 0.83 8.76 -1.88 -2.12 -0.22 0.36 -1.38 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1430.495 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 6 130 12 132 127 77 17 120 100 109 121 14 106 128 10 79 42 105 83 50 63 31 69 56 85 90 66 123 118 9 91 40 45 52 41 81 129 21 18 61 39 30 64 54 93 74 94 60 19 43 72 119 113 97 131 46 116 38 20 33 1 37 104 16 3 101 126 22 110 34 75 2 103 70 95 51 76 53 32 23 111 67 87 115 24 84 5 114 98 117 73 89 35 108 78 11 36 107 44 99 55 28 86 7 82 112 8 92 27 59 71 47 88 125 4 96 25 80 65 48 29 26 122 49 68 58 124 57 62 15 102 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 -0.62 13 0.3 15 0.3 16 0.28 17 0.57 18 0.33 19 0.08 2 -0.19 20 0.08 21 -0.15 22 0.27 23 0.27 24 0.31 26 -0.15 27 0.41 28 0.47 29 0.28 3 -0.36 30 0.1 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 0.18 4 -0.57 49 0.15 5 -0.36 56 0.15 57 0.4 58 0.15 6 -0.66 62 0.15 63 0.15 64 0.15 7 -0.81 8 -0.62 9 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 3 8 10 28 cation 3 9 10 27 cation 6 19 20 21 24 25 26 rings 6 30 31 32 33 34 35 rings 6 6 11 12 13 14 15 rings 6 8 10 24 25 27 28 rings 35 1 1 0 0 0 0 0 1 3