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52 2 1 14 9 45 15 21 16 2 1 19 13 51 22 56 23 2 1 27 25 32 29 30 62 1 1 28 24 61 30 63 29 2 1 31 26 64 33 34 68 1 1 34 33 69 35 70 36 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 2.4118 -2.066 -4.3694 4.3484 -0.3253 -4.6875 -4.5959 3.797 1.5921 4.3294 2.0282 3.5097 4.5771 0.1396 -0.46 -1.9694 -2.4314 4.0469 4.4359 -3.9518 0.2481 3.9268 3.8239 -1.0096 3.0217 -4.9091 1.808 -0.8069 0.6342 0.3301 -5.5646 1.9776 -5.0015 -3.7561 -3.1834 -1.8983 3.877 1.7013 4.234 5.3915 1.4581 1.8238 5.6465 4.2393 -0.4935 -2.3922 -2.3601 -2.0014 5.1193 3.4257 4.7937 -4.2739 0.0788 1.33 -0.1257 3.5597 -4.8151 -5.3393 3.6696 2.7466 -1.5764 -0.1724 1.0732 -6.4719 1.0719 2.789 2.2161 -5.4854 -3.2338 -3.6613 -2.0593 -1.4753 -1.1623 -1.7032 -0.0574 -2.59 3.362 0.2189 1.1631 -1.1577 -1.71 -2.4499 -3.1471 -3.9233 -4.0091 -0.7927 -2.3164 -2.5908 -2.455 -1.3412 -4.7606 0.6522 -1.3448 -3.107 1.6054 3.0094 0.5908 3.9788 0.0934 4.4318 1.8484 3.7692 2.5312 0.0044 5.7202 0.5875 1.319 1.9063 2.6645 -1.3306 -1.9829 -3.5412 -3.1724 -4.4345 -4.4535 -1.0328 -0.944 -1.9768 -2.2798 -3.426 -1.4913 -4.7915 -5.3619 0.9033 -0.5426 -2.4499 -3.1847 -4.1041 1.381 -1.9888 -2.6106 4.8262 3.5275 2.1802 4.1785 2.1465 -0.5824 6.0026 5.6312 6.5379 0.4955 1.3885 1.8538 3.6986 2.6822 2.2084 -0.0834 1.0981 2.318 -0.6787 2.5954 0.5506 0.4971 -0.4765 -0.9949 -0.4101 -1.0853 -1.3321 0.4766 -0.6078 0.5694 0.6982 1.6511 -2.3026 0.0794 1.7808 1.7927 0.8703 0.3763 1.6554 1.2268 -0.0078 0.4512 0.9053 0.409 1.0936 -1.3419 -0.3115 -2.4092 -2.3327 -3.3937 -3.3269 -1.5051 -1.984 0.6096 -0.6798 -1.8708 -0.1479 0.4387 1.5091 -1.4276 -0.2998 1.0276 2.6485 -2.4625 -2.9578 -0.9166 2.4545 2.6498 1.6689 2.0477 1.8649 -0.0445 2.2552 1.4807 2.1852 0.2182 -0.1973 1.784 -1.4283 -0.8587 -1.0406 0.3765 -3.3774 -1.386 -4.3691 -3.6465 -2.3181 -3.996 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442EF1600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.7036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17610902674764555107 10556698 54 17610021648544879645 11093857 51 18057605563422284704 11227688 84 18056767529646660796 11285246 1 17762888875614605236 11477941 20 17841158753610591686 12788726 201 17473263172215455729 1361 2 18343017809261692936 13642711 20 18190440715121112503 14117953 113 18341897424514981208 15419008 47 18115323171733395847 15629462 23 17332800548819763310 20764821 26 18124860511538872916 21857420 4 16099600405728244925 23559900 14 18340779152143535194 25019877 29 17547022183341222223 3298306 158 18194402418518999081 3882209 13 18049705336138175962 4015057 19 18339922619578717683 4435113 14 18187365445702093501 463206 1 17693930796519040500 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 700.67 11.1 7.62 2.76 6.12 5.07 1.66 -3.13 3.84 -10.98 1.37 3.6 -0.14 5.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1423.353 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 81 31 41 43 73 45 82 18 16 46 79 5 75 51 27 26 37 49 40 53 67 66 60 44 77 58 74 17 42 34 61 48 14 83 59 20 70 28 30 80 25 52 9 78 76 15 65 63 23 69 12 8 24 62 68 36 50 19 35 10 56 6 47 38 64 33 55 3 72 32 22 21 11 54 57 71 13 39 4 29 2 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 36 4 4 0 6 6 0 0 1 145