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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 -9.7983 -8.147 7.5587 6.1752 -3.1978 0.1018 4.0162 2.0418 2.0838 -0.6696 -1.9968 -0.9223 -2.9767 -1.9392 -4.1768 4.5266 3.5974 5.6426 4.7154 5.2072 1.4696 3.3746 -5.5835 4.1265 3.4149 -6.2336 -6.2357 5.5182 4.1333 6.2109 -7.5358 5.5174 -7.5378 -8.1879 -8.3111 8.1913 5.3895 -9.5627 -0.119 -1.8247 -2.4583 -1.3078 0.0057 -3.9126 -2.6107 -1.5138 -2.1258 -0.3705 -4.1491 -3.9443 3.7052 4.9205 3.3492 2.6949 5.9489 6.5204 5.5536 4.3603 4.4082 6.0461 -5.7196 -5.7395 6.0188 3.5475 -8.0325 -7.4377 -8.401 7.8408 8.0932 9.2609 6.0738 4.6647 4.9205 -10.4422 -9.4996 -9.7127 1.1368 -1.3565 1.2783 3.6628 1.0007 0.0759 -2.3413 -1.1401 1.265 1.2898 0.9703 1.9674 0.2429 1.2044 0.321 -3.0552 -3.1727 -4.0193 -4.1314 -4.9465 0.0645 -1.1082 0.5172 0.0628 1.2608 -0.5145 1.7319 0.0705 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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 133.7834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.859 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266179431029015192 10162869 55 18410289255022501612 10411042 1 17978232661275774094 10951579 204 16444185301537164877 12522641 24 18272366465443013408 12522641 33 18261116283916162658 13008946 335 18338230592302446320 13383665 225 17532395092252133868 13383668 1 17604415367276696826 13533116 47 18335146345357065360 1361 4 18411136957429489679 13692114 37 18339077194522871946 13782708 43 18115587041834241623 13811026 1 18259989292729145427 13947934 56 18410855448535879637 14347424 109 18339923723274243877 14565420 104 18339641248156235696 15131766 46 18271237351978441501 15328684 2 17273991155152080187 15328829 1 17703511077370398917 15890870 6 18267308815193831236 16067689 302 18340488839036719942 19301679 30 18266737979500288144 19315958 150 18334864926426010633 19841028 212 18337952294773768507 20028762 73 18270401564491344199 20505436 4 18059856229491666188 21130935 74 18411703175810532987 21344244 78 18057876953968915224 21781055 127 14851886885813414805 21792965 39 18060137627470623758 24893989 43 18273218612002917846 25242607 90 18049152273131756154 255183 451 18126294047838223038 3178227 256 18407757041954171736 3663271 9 18272093782042798385 4073 2 18262805193304530331 437795 163 18270962479214972255 4516262 110 18411419557513935828 45266715 3 17894910732823137026 4874694 18 18334855035100711843 57816373 69 18266186028087986046 9831232 110 18127416644303798831 99344 41 18409730673098267187 9962374 69 18339077095169093478 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 741.38 31.17 5.35 1.13 58.69 4.08 0.13 6.13 -0.47 -12.03 0.23 0.5 0.33 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1574.277 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 415.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 8 67 54 57 25 70 31 38 48 71 28 62 35 21 29 41 53 58 59 44 46 18 36 26 61 27 40 50 12 22 66 69 72 60 68 55 56 37 23 33 16 32 14 73 47 39 30 45 24 63 49 65 43 19 2 52 13 64 11 17 20 51 7 15 9 42 4 10 34 6 5 1 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.18 10 0.37 13 0.27 14 0.27 15 0.41 16 0.37 17 0.37 2 -0.36 21 0.72 22 0.41 23 -0.14 25 0.31 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.08 32 0.08 33 -0.15 34 0.18 35 0.28 36 0.28 37 0.28 4 -0.36 48 0.4 5 -0.81 6 -0.87 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.84 8 -0.62 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 4 6 8 9 21 cation 6 23 26 27 31 33 34 rings 6 24 25 28 29 30 32 rings 6 5 10 11 12 13 14 rings 6 7 16 17 18 19 20 rings 6 8 9 21 22 24 25 rings 38 0 0 0 0 0 0 0 1 4