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1 1 1 1 1 1 1 1 1 1 1 1 1 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 6.0379 0.6683 2.7156 -2.2217 4.9585 -4.8875 -5.0336 0.5027 -1.5673 -4.9569 5.3411 6.3755 5.8648 7.7277 7.218 8.2409 4.014 3.4188 2.0988 1.8392 -0.2069 2.8511 -3.9122 -6.1177 -5.7504 3.2618 3.4285 -2.5121 -4.3303 -6.7617 -4.8936 -8.0997 -7.4508 4.4131 -8.4368 4.2464 -6.4341 4.8222 -9.1991 -4.9471 1.5614 6.113 5.1715 6.0564 6.5009 5.9623 5.1463 8.4564 7.6351 7.0954 7.5892 8.4705 9.1768 4.1563 3.3089 4.0851 3.2919 -1.9031 3.1148 -3.7152 -3.9845 -5.7443 -7.7268 -9.4777 4.5606 -6.7901 -6.8888 -5.3568 -9.1967 -10.1851 -9.0969 0.784 1.8345 1.1637 6.4636 5.861 6.9164 -4.9215 -4.3852 1.9265 -1.9758 -1.4677 -2.468 -4.2583 -2.5897 -0.5488 0.6713 -0.6614 3.0122 1.9974 3.7568 2.6552 4.4116 3.4016 2.3216 1.6831 1.0184 -0.2585 0.5286 -1.2564 0.1452 0.0702 1.3733 -2.0863 -1.3936 -0.3144 1.3972 2.338 -2.0673 1.9641 -0.3178 -2.3574 0.656 -3.05 3.7523 -3.1855 2.9611 -2.9553 -2.7669 -1.6773 3.7546 1.5343 1.1901 3.0597 4.5263 1.893 3.3547 5.2128 4.8793 2.6814 3.916 1.5657 3.0575 0.9225 2.4408 1.5982 -0.7541 2.2494 -2.2559 -2.2981 -1.3335 0.3685 -3.6912 4.4431 4.0156 3.9137 3.358 2.5131 3.7847 -2.6169 -3.8259 -2.4678 -1.9196 -0.6124 -1.8933 -4.8641 -0.4619 0.9534 2.5059 -0.2638 -2.5099 -0.22 -1.7603 0.227 0.4083 0.272 0.1633 0.6688 -1.0722 0.9339 -0.8043 -0.2936 -0.1454 1.1084 0.8098 0.4199 0.4795 0.2161 0.0125 0.1591 -0.1838 1.2611 -1.0473 0.0454 -0.2721 -0.3629 0.6153 -0.193 0.3324 -1.2654 0.1491 1.0433 -0.7306 -0.2201 -0.3751 -0.5976 2.7781 -2.7832 0.9555 1.6072 -0.0642 -1.9145 -1.3785 1.2321 1.774 -0.0651 -1.7232 -1.0886 -0.0482 -0.9277 -0.5531 1.5263 1.8923 0.6561 -1.8701 -0.5267 1.1925 1.2645 0.5938 0.2791 1.8637 0.0406 -1.6912 -0.8318 -1.3954 -0.2082 0.3388 2.0233 2.8235 3.7517 -3.7902 -2.7478 -2.0721 -0.9908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097A76E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.2748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410854386835237383 11093857 5 17532109343339787123 11181472 205 18272375235102418729 12522641 33 18410578431492778540 12539765 74 18263649618852269516 14068700 686 17908975857806846641 14118638 360 18341324608905727527 15064986 266 18411982490840946871 15347591 1 18411136957012875279 15439362 3 18408605894657650784 19315958 150 18407761426583154197 23559900 14 18201431455043372019 24771293 8 18114178704783432468 335507 130 18265054815886346293 3411729 13 18408882962871282872 4073 2 18187646950833116619 5109719 28 18263092153213564472 9831232 110 18201158724689297663 99344 41 18336545018906551724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.77 27.91 6.09 1.63 30.22 0.2 -0.11 -20.62 -6.4 -9.62 -1.08 -3 1.46 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1764.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 21 109 50 100 95 71 30 115 124 47 34 77 69 110 54 128 106 82 72 40 90 104 114 64 26 46 117 32 103 15 14 96 76 53 65 125 86 122 111 17 121 97 57 108 12 18 44 78 88 63 99 27 81 39 60 107 116 41 89 79 101 37 80 113 13 92 119 98 49 75 36 105 93 6 118 74 67 43 3 31 87 120 91 112 61 45 94 33 22 68 126 25 62 38 66 28 83 19 48 56 9 127 123 58 20 73 11 85 102 24 52 59 51 23 42 35 55 7 5 70 16 84 2 8 4 29 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 -0.24 24 -0.15 26 0.08 27 -0.15 28 0.71 29 -0.15 3 -0.36 30 -0.14 31 0.32 32 -0.14 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 0.14 38 0.18 39 0.14 4 -0.57 40 0.66 41 0.28 42 0.28 5 -0.36 58 0.37 59 0.15 6 -0.65 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 78 0.5 8 -0.57 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 40 anion 5 10 23 24 25 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 26 27 34 36 38 rings 6 24 25 30 32 33 35 rings 42 0 0 0 0 0 0 0 1 3