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1 1 1 1 1 1 19 9 24 18 50 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 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 -2.2082 -2.9909 3.0714 -1.9047 -2.6164 -1.9154 7.5577 -6.0658 0.3303 -0.8943 4.0057 -0.4746 0.9565 0.9135 0.3616 0.1123 2.3755 2.6674 1.7174 -0.4635 -0.9936 3.5988 4.5986 1.9724 -0.7806 3.9655 5.9348 -3.4451 5.2974 6.2678 -4.2765 -3.5912 -1.1178 -5.2539 -4.5686 -5.4001 -0.6802 -2.1882 8.5052 -1.3131 -2.8212 -2.3838 -5.8623 1.2309 1.6235 1.0557 0.2697 -0.9532 0.3988 1.8684 -1.1814 -0.385 -1.2736 -1.7583 4.486 2.1903 1.1066 3.2299 6.6395 5.5671 0.3165 3.2135 -4.1249 -2.9548 -4.682 -6.1595 0.153 -2.5557 9.4783 8.6064 8.2766 -0.9727 -3.651 -4.8696 -6.0596 -6.5936 -4.0917 7.2467 2.8051 -5.4571 -3.7555 1.5945 -1.6365 -0.9432 1.2256 -3.0868 0.9517 3.4144 -1.0795 -2.5594 -0.9814 -0.2303 -0.5271 0.719 1.7096 -3.2002 -1.6704 -1.0388 -0.0993 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ncbi.nlm.nih.gov 2012.05.21 039660A200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 122.3989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.395 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17402055990529856503 10290309 65 17763474910943396185 10985338 1 16813190066725861217 11093857 5 18196072383651493912 11297750 10 18343582975919594272 11607047 403 16533998230248181395 12788726 201 18407758119126131346 13690498 29 18341338842590688278 14675019 173 18264782115422235803 15081414 286 18123191474256860618 15198563 99 18409737252523805101 15664458 14 17983859974186473277 15705408 1 17768803514281142766 15775530 1 17986928891364186176 16087824 20 18341058428518177995 16993438 75 18192437372518532577 23191077 185 18188210889225069128 23576562 1 18195519527614841343 24771750 20 16820533133435600244 25223398 141 18336545997736862148 3103668 31 18410294670786208573 4058900 60 17546446674381434989 46939830 39 18268440199082080785 504843 32 18121221974385948412 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 826.36 13.88 10.47 2.11 19.33 22 0.78 -13.72 -4.07 -15.68 -5.03 -0.21 0.75 4.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1793.886 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 458 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 72 66 33 34 43 86 65 54 75 79 69 37 50 60 70 11 71 39 73 80 84 58 61 46 67 13 64 31 27 85 74 45 24 8 57 78 48 30 76 35 19 20 49 36 82 51 14 18 83 22 40 10 81 17 59 6 47 56 55 4 63 41 28 77 62 42 38 2 7 25 29 52 16 44 3 26 15 68 21 9 5 32 12 53 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 1.45 10 -0.85 11 0.03 12 -0.55 13 0.18 16 0.3 17 -0.18 18 -0.33 19 0.48 2 -0.19 20 0.36 21 0.36 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.65 40 -0.15 41 -0.15 42 0.19 43 0.28 5 -0.65 55 0.27 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.36 72 0.15 73 0.15 8 -0.36 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 17 18 22 23 rings 6 10 13 14 15 20 21 rings 6 22 23 26 27 29 30 rings 6 28 31 32 34 35 36 rings 6 33 37 38 40 41 42 rings 6 9 13 16 17 18 19 rings 43 1 1 0 0 0 0 0 1 2