57766411 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 15 15 16 9 30 10 10 12 26 5 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 12 13 14 15 27 16 28 16 29 31 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -0.3531 -1.7095 0.5173 -2.6179 -1.1436 -3.2555 -2.8187 -3.2799 -0.1563 -0.8179 1.2642 1.5595 2.3386 2.8807 3.6606 3.9315 -4.2676 -2.685 -3.3734 -3.8967 -2.435 -2.4592 -4.294 -3.3985 -2.7264 0.7655 2.1836 3.099 4.4788 0.3082 4.9587 2.3151 -2.2755 -1.7638 0.3385 0.0364 -0.2566 1.8598 -0.278 0.9507 -1.4276 0.5463 -0.8243 1.448 -1.2856 0.9906 -0.374 0.1449 0.0079 -1.3429 2.0767 2.3544 2.3377 0.1223 -1.3637 -0.0302 -2.7492 2.5228 -2.3503 1.7046 2.7216 -0.7259 -0.0439 0.0208 -0.0211 0.0077 -0.0041 1.2715 -0.0033 -1.233 -0.0215 0.0026 -0.0093 -0.0224 0.0334 -0.0207 0.0373 0.0059 1.4089 2.1702 1.2566 0.0088 0.8965 -0.922 -1.3581 -1.1965 -2.1469 -0.0245 0.0739 -0.0339 0.0682 -0.6275 0.0097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0371720B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.22 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16177070788963257611 10608611 8 18411697707821422912 10967382 1 18410855447512278766 11132069 177 18341324561423294600 11471102 20 18410006611518975612 12032990 46 18408330981488933890 12251169 10 18410577301151046914 12382932 28 18412263973441799346 12491281 212 18412553110439732048 13140716 1 18338799026106100010 13221675 6 18409731738086392306 13296908 3 18186242831149501936 13380535 21 18339091487566994358 13380535 76 18411978061758993286 13581323 91 18114468936844498554 13583140 156 16950271936200049424 13897977 150 18340203098064811208 14144814 61 18410575076273643528 14289901 80 15647058157233010384 14325111 11 18410855443085689508 15196674 1 18410856538180796836 15219456 202 18408326561951710088 15309172 13 18413113835737458299 15442244 35 18266737987652190834 15536298 74 18343864411966863110 15775835 57 18272934899352272449 16945 1 18410575067725958774 17804303 29 18339366258410855950 17844478 74 18040443187112742257 18186145 218 18130794442797257640 193761 8 17834113430469322764 200 152 18130497613718522567 20510252 161 18271810085924735953 20645477 70 18340480058830661527 21267235 1 18410582790087998806 21501502 16 18339361997481596870 2334 1 18194401323587103342 23402539 116 18343010078046175548 23402655 69 18343013359417221893 23463225 33 18408324393299141652 23493267 7 17531523187793725745 23559900 14 18343301458240759428 238 59 15949600588433955533 2748010 2 18267025131748303382 3286 77 16916489424346264466 335352 9 18122624955412352670 5104073 3 18409729530541833344 528886 8 18411694409238833082 53812653 166 18271242832719779152 69090 78 18342735234588809399 7364860 26 18197215841616230838 74978 22 18410008875019403524 8809292 202 18334299785907659410 9709674 26 18343022181580793190 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.55 6.34 2.07 0.81 1.9 0.04 0.01 0.49 0.05 -0.26 -0.01 -0.67 -0.06 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 677.137 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 171.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.53 10 0.62 11 0.03 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.45 31 0.15 4 0.14 5 -0.12 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 2 acceptor 1 3 donor 4 4 6 7 8 hydrophobe 6 11 12 13 14 15 16 rings 6 3 5 9 10 11 12 rings 16 0 0 0 0 0 0 0 1 15