55367738 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 16 16 17 17 18 19 19 20 21 21 21 22 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 11 16 18 28 20 29 14 10 14 36 7 8 12 15 9 15 11 30 31 32 33 14 34 35 15 17 19 22 24 18 37 20 23 38 23 22 25 27 39 40 26 41 26 42 43 44 45 46 47 48 49 50 51 52 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 -3.0427 3.0805 5.2043 -4.5446 -3.7029 -1.8233 -0.9168 -1.3802 -0.0944 -4.2669 -3.3254 -3.1928 1.4484 -3.8917 0.151 -1.8155 1.6426 2.9028 2.5143 3.9689 0.0506 -1.1994 3.7745 -1.1818 0.6843 0.0681 0.7085 1.94 6.2394 -4.4753 -5.2137 -2.4148 -3.7929 -3.7414 -3.1967 -3.1295 0.7906 2.3923 -1.6991 4.5552 -1.6388 1.6574 0.5595 1.7987 0.4066 0.4395 2.2632 1.5758 1.1536 6.4469 6.026 7.1514 -1.7116 -0.9182 -0.1972 0.8503 0.5462 2.5372 1.7523 3.2674 2.9545 -0.7627 -1.8656 2.5938 1.4697 1.248 2.048 -2.1432 0.5457 -0.0168 1.8313 0.3447 -1.9582 -1.5205 1.2687 -3.2037 -3.0185 -3.6415 -1.2923 -1.2334 0.2257 -0.846 -0.834 -1.7882 -2.8421 3.2867 3.0125 0.9509 0.2868 2.548 -0.6939 1.5957 -3.7337 -3.3697 -4.4708 -1.3037 -0.2421 -1.8037 -1.9645 -0.3586 -1.7143 1.2962 -0.0595 -0.3045 0.0899 -2.2162 -0.5751 0.6391 -1.5044 0.0825 -0.5167 1.1154 1.2171 -1.7429 -1.2949 -0.3578 0.0195 -0.3223 0.229 0.5213 -1.0071 -1.2103 0.8433 -0.3864 2.0446 1.6068 0.6404 -0.1262 1.3969 0.3115 3.2053 -3.0125 0.3104 -2.814 -1.1966 -1.9038 -1.4636 0.2896 -1.37 -2.2388 -1.6259 1.6518 2.1062 1.3184 -0.9566 1.7299 -0.1889 3.0994 3.2824 4.1348 -3.761 -3.5619 -2.4207 0.2067 1.3462 0.0165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034CD83A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.5857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18412549833617257022 11578080 2 16342277263573894361 11828532 37 17612023081740963159 12156800 1 17055786548406763102 12293681 25 18057067768918756206 12712778 12 18189318230119179642 12788726 201 18409730707579084680 133893 2 17026852727827415401 13402501 40 18271806864683101757 1361 2 14735633828980832823 13642711 20 14661544260045163087 13947920 75 18334566954754145096 14251740 79 18260545641011513480 14251757 17 18130234761145228303 14931854 50 18336253583562598159 18336668 15 17534595163241692098 20567600 347 18115595828862399970 20600515 1 18262244433631715748 20764821 26 18265626548398911685 20775438 99 16616132792467270407 23419403 2 17417241181910829568 23559900 14 18338513157847863472 3027735 51 18341338820578061058 35225 105 18189596337530300246 469060 322 17386584564872791883 513532 50 17626067057746148671 5282940 2 18044929082906089387 57091435 65 18120935010467589091 58250162 1 18125709094192142555 6287921 2 17621018877281676339 7226269 152 18408321107781093996 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 548.42 8.71 4.19 2.28 5.64 0.74 0.14 -2.17 3.22 -2.76 -1.6 0.61 1.33 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1164.386 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 70 50 24 65 94 101 102 68 15 45 109 89 80 36 2 12 95 78 62 13 40 71 63 3 98 57 17 74 14 55 31 91 47 99 97 90 93 53 85 64 23 49 52 42 4 48 34 82 10 104 73 66 59 96 88 19 100 106 37 69 51 54 39 110 20 41 21 43 11 27 61 72 108 16 105 9 75 81 25 22 84 26 6 46 7 56 86 77 44 87 60 5 18 76 8 28 58 38 35 30 32 33 67 92 83 29 103 79 107 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.36 10 0.3 11 0.28 12 0.32 13 0.05 14 0.57 15 0.46 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.28 29 0.28 3 -0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 0.58 7 -0.71 8 -0.42 9 -0.23 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 15 cation 5 6 7 8 9 15 rings 6 13 17 18 19 20 23 rings 6 16 21 22 24 25 26 rings 29 0 0 0 0 0 0 0 1 2