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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -0.1322 3.4429 -4.2246 3.2556 -1.3193 2.6879 -2.3475 1.3263 1.1086 2.6625 0.3907 2.3184 -0.1234 -2.6333 3.3843 0.1725 -0.3006 -3.3598 -1.4278 -0.7366 -1.2097 -3.5902 4.1153 -4.7584 -2.6352 4.7986 4.1086 -2.5872 -3.0712 -4.9718 -2.8485 -4.0169 5.4752 4.785 5.4684 -3.2066 4.2346 -2.5551 -3.1952 0.691 -0.1401 -4.324 -2.7892 -1.2776 -0.8741 -1.7217 2.0246 3.6438 -5.5086 -1.7213 4.8204 3.5742 -2.9831 -1.6719 -3.3269 -2.3853 -3.6982 -3.7433 -5.8833 -2.0653 6.0071 4.7759 5.9942 -3.5366 -2.2633 -3.0838 -4.4805 0.8761 2.5177 -2.0305 -2.5295 -4.2503 2.6925 -1.1487 -2.5052 -0.8821 -0.1698 -3.0262 -3.243 -3.1313 0.3374 0.9999 -0.3886 -2.9337 1.7318 1.9507 0.5621 -1.4804 1.0548 -0.8452 -0.7719 2.2406 0.5324 3.9078 2.4739 0.4984 0.5714 1.2066 2.904 1.1958 2.3816 3.1815 -2.1341 -4.2009 -2.6652 1.1854 -1.2918 -3.4565 -3.4045 -1.5324 2.8416 0.3454 -5.0145 -4.4697 -1.3858 -1.2555 2.6704 -0.3741 3.684 4.5029 4.5495 2.3853 1.5774 3.3086 0.9882 1.0617 3.8274 0.7923 2.8987 4.2149 3.224 2.7388 -0.6752 -1.9111 2.3141 -0.1249 -0.2737 0.397 -2.6562 -0.7824 -0.4364 -0.5807 -1.2604 -0.0335 -0.4804 -0.2652 -0.7828 -0.5323 -2.452 1.0629 -2.1876 -0.996 -2.9158 1.3971 0.3221 0.976 2.1264 0.0524 1.6154 -1.9036 -3.893 1.2845 2.4348 2.0139 1.0761 2.6391 2.3694 3.0619 0.1043 -0.4845 -1.0824 0.4055 -3.0363 1.032 1.874 -0.102 -0.3913 -3.848 0.479 0.6603 0.405 2.4614 -0.9452 1.8778 -0.9065 -1.8103 -2.3952 -4.7429 -3.8314 -4.1218 0.9528 3.0029 0.8666 3.6474 3.1667 3.2105 2.5066 4.0562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367BF600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 125 18189051070263503507 11578080 2 18338230475367767889 12128747 34 17558861531306890596 12422481 6 18113333124432835042 12655364 74 16262348455300112600 12788726 201 17023198118659424061 13560911 43 17537161720245990675 13965767 371 18191608375132364619 14040222 75 14743563786082099433 14068700 675 17477752950317263215 14400156 162 16245982744263705130 144659 39 17823958100668213888 14840074 17 17823992336052672244 15775530 1 18043246843005600012 20587220 17 18125717886882189837 21033648 29 18127711502261154803 21756936 100 17631731698855654760 21792965 68 17916008240016746328 469060 322 18192136303589586460 4742675 86 18340194237642127989 5171179 24 18118959187919982031 550186 7 17343526653867062854 563151 248 11964486892323156639 5951187 136 16553438201506801737 6376802 137 15737658667345676811 6523845 18 18411143550325556860 9981440 41 18047995732710756732 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 703.33 10.77 5.28 3.56 8.46 2.89 0.76 -7.15 -8.82 -1.27 0.67 -3.18 -4.06 2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1530.892 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 18 81 25 65 43 28 66 44 30 97 41 19 17 87 60 82 49 62 51 35 15 95 71 32 73 78 57 8 74 12 20 96 40 91 36 94 34 55 69 3 61 86 56 52 75 84 10 11 63 38 89 24 42 22 83 88 58 77 70 26 72 67 46 27 39 50 33 37 80 54 85 92 7 76 6 14 31 64 93 9 21 48 2 45 5 79 90 59 29 16 4 47 53 68 23 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.57 10 -0.24 11 0.05 12 -0.07 13 0.72 14 0.3 15 0.57 16 -0.15 17 -0.15 18 0.14 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 0.27 4 0.03 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.88 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.84 8 -0.05 9 -0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 5 4 8 9 10 12 rings 6 11 16 17 19 20 21 rings 6 22 24 25 30 31 32 rings 6 23 26 27 33 34 35 rings 36 0 0 0 0 0 0 0 1 21