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-1.2264 1.1713 0.0533 0.226 0.2384 0.49 -2.4193 -1.6341 0.8431 1.1804 -2.3088 -1.3861 0.3525 -0.6329 -0.9454 0.7417 0.2909 0.7253 -0.3935 -2.1197 -3.225 -1.028 -3.8167 2.2774 3.7922 0.4344 3.4273 4.2428 5.3697 4.5667 -2.2375 -1.2411 -1.0727 -2.4088 1.8891 2.0304 2.3199 3.3603 -2.1049 2.1735 -0.5842 1.1678 1.3065 -0.469 0.6688 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CAC4E00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 168.9467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.011 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12788726 201 17914643715071552996 13560911 43 18186805760303560333 15968369 153 17275101709172590569 19319366 153 18196945567692767246 21344244 181 13623529034954018458 21814621 53 17314480730985080518 24771293 8 17130970109578563722 25223398 141 18410567362966846717 3552219 110 18336531782359989736 58260988 647 16081638981819820370 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 906.32 19.46 4.56 3.75 29.79 3.12 -2.92 -7.77 -6.99 -0.56 1.31 -6.4 1.22 -6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1919.702 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 505.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 4 56 17 27 28 37 20 21 7 68 49 9 25 12 59 69 44 24 39 23 64 46 13 50 66 29 60 54 26 70 16 34 33 40 42 22 31 43 14 41 36 72 63 53 51 30 52 48 62 65 58 73 71 35 67 61 19 8 11 6 47 10 55 57 45 38 5 18 32 3 1 15 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 55 1 -0.18 10 -0.57 11 -0.48 12 -0.55 14 0.3 15 0.28 16 0.12 17 0.34 2 -0.56 20 0.57 21 -0.14 22 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.08 3 -0.43 30 0.57 31 -0.15 32 0.08 33 0.66 34 -0.15 35 -0.15 36 0.06 37 0.12 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 -0.15 43 -0.15 44 -0.14 45 0.2 46 0.66 47 0.28 5 -0.36 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.36 75 0.15 76 0.15 8 -0.57 80 0.15 81 0.15 9 -0.43 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 13 18 19 hydrophobe 6 16 21 25 26 27 28 rings 6 24 29 31 32 34 35 rings 6 37 39 40 42 43 44 rings 7 2 11 16 17 20 21 22 rings 47 2 2 0 0 0 0 0 1 6