69255941 -OEChem-04252411323D 41 43 0 0 0 0 0 0 0999 V2000 -0.4824 -2.3587 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 0.2700 0.0297 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3374 -1.7162 0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -0.5197 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 1.6221 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 -0.4985 0.1632 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3553 1.5496 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 0.8548 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 2.9473 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 3.6735 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.2854 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -1.1584 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.0638 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -1.3524 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -0.8084 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 1.8907 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 5.0358 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 0.0262 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 -2.0989 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -1.4141 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 1.3749 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -2.9070 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -2.2222 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -2.9686 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 1.6034 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 0.9908 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 3.5582 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 2.8886 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 3.7982 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 3.0714 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -1.8639 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 2.9466 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 5.5383 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 5.6749 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 4.9385 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -2.0540 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -0.8517 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 2.0558 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -3.4864 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -2.2729 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -3.5979 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 69255941 > 0.8 > 1 3 4 5 2 > 29 1 -0.57 11 0.09 12 0.54 13 0.18 14 0.12 15 -0.15 16 -0.15 18 0.13 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.52 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 5 -0.63 6 0.91 7 0.06 8 0.45 > 5 > 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 6 11 13 15 16 18 21 rings 6 14 19 20 22 23 24 rings 6 4 5 8 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0420C30500000001 > 86.2855 > 40.707 > 10050765 1 18411135845222831629 10411042 1 18267022743957717190 1100329 8 18051979117041146185 11680986 33 18188782758981597251 12236239 1 17605564236885260070 12293681 160 18118431513387011678 12403259 226 18189612756916277988 12788726 201 17759532067131755274 13140716 1 18337673006051254377 13533116 47 18409733971727920501 13540713 4 18187354433775406837 138480 1 18338796719861889272 13955234 65 18411703226817455928 14347424 109 18340498811665171929 14739800 52 17417806292101406393 14790565 3 16896803463236612244 14955137 171 18269557139407588398 15196674 1 18263083232143860663 15230672 131 18048598412162510932 15536298 74 18410857668105387877 15664445 248 18199763448934020574 15927050 60 18196373851658242806 17804303 29 18263646169365269959 1813 80 18057611971139288254 18222031 100 18270959033849639895 18681886 176 18341329981894367090 18785283 64 18336822091631286016 20028762 73 17188419802652205639 20369508 70 18335984181760197806 20554085 129 17701246165279996440 20600515 1 17912079452577659640 21033648 29 17272263779118932267 21049683 271 18261967284235704852 21267235 1 18263090915967479755 221490 88 18334864913346131139 22182313 1 17894896439398497749 23366157 5 18187365450076149620 23559900 14 18337664227085009561 23566358 27 18341045315112747718 249999 5 18339921623220294456 3004659 81 17751086808355541070 3286 77 18260830345677141007 3298306 158 18268156538547310756 3411729 13 18337949099507685944 3421961 26 18408885126701317600 350125 39 18335707092145562909 465052 167 18337962203400606599 5104073 3 18409457990415120521 5385378 56 18340491178638543648 59554788 62 17970050352632320781 59755656 215 18337114574377080964 67856867 119 18411695525856476889 7364860 26 18412546530987885692 7495541 125 18335143046516616527 77188 2 18268148657044620500 8863177 126 17968679206310151507 9709674 26 18334298707981455875 9841814 1 18335135354625588330 9981440 41 17977378666245559392 > 461.36 10.36 4.97 0.91 13.19 6.05 0.01 -3.02 -0.5 -9.58 -1.39 -0.81 -0.26 1.05 > 999.321 > 251.5 > 2 5 10 $$$$