57766411 -OEChem-03282418263D 31 32 0 0 0 0 0 0 0999 V2000 -0.3531 2.3151 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 -2.2755 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 -1.7638 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 0.3385 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 0.0364 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -0.2566 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 1.8598 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 -0.2780 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 0.9507 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -1.4276 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 0.5463 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 -0.8243 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 1.4480 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -1.2856 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 0.9906 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -0.3740 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 0.1449 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 0.0079 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -1.3429 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 2.0767 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 2.3544 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 2.3377 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 0.1223 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 -1.3637 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -0.0302 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.7492 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 2.5228 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -2.3503 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 1.7046 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 2.7216 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 -0.7259 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 M END > 57766411 > 0.6 > 1 > 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 > 1 > 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 > 1 > 15 > 0371720B00000001 > 60.22 > 30.471 > 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 > 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 > 677.137 > 171.2 > 2 5 10 $$$$