13211562 -OEChem-03292407373D 35 34 0 0 0 0 0 0 0999 V2000 -3.1023 -1.2428 -0.0462 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 1.6569 0.0065 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -0.5824 0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -2.5905 0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 1.6564 -1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 2.0595 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -1.4303 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 2.5047 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -0.0254 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 -0.1372 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 -0.7478 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.6481 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 0.1254 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.5001 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 0.2500 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 -0.3483 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -0.1697 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -1.7993 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.7260 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -0.6603 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -1.6864 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -0.0037 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 0.1375 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 1.1691 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -1.5501 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -0.4892 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6991 1.3047 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 0.2189 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.9770 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 -3.3540 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 2.5143 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 2.9915 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 0.2026 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 -1.3955 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 -0.3010 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 13211562 > 0.8 > 1 17 6 21 28 29 7 33 22 14 8 2 34 15 3 31 18 19 5 9 13 16 10 4 20 11 32 12 24 35 30 26 27 23 25 > 16 1 1.24 11 0.27 12 0.27 2 1.24 22 0.36 29 0.5 3 -0.77 30 0.5 31 0.5 32 0.5 4 -0.77 5 -0.77 6 -0.77 7 -0.7 8 -0.7 9 -0.9 > 8 > 11 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 4 1 3 4 7 anion 4 2 5 6 8 anion > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00C997AA00000001 > -55.1792 > 55.896 > 10680689 15 18131348622591127318 10912923 1 17821445760407761562 11315181 36 17967816072422673882 12091667 2 18272651256050171014 13214271 11 18131069307561051421 17834072 33 18186805803416464788 18927931 339 18412269453852198318 19489759 90 18259701199402633386 20300324 65 18410855460661080736 20645477 56 18338237059415449944 21426921 1 18409449176176987648 2297311 6 18412554218979260990 23380061 127 18334856117337335978 23402539 116 18409445903770682262 23557571 272 18272095980739006116 23559900 14 18263356044493431648 3268164 11 18335414664859465630 4214541 1 18409730639001863570 5104073 3 18340201896080741114 59755656 215 18411703154019594862 > 296.77 12.61 2.15 0.96 25.78 0.64 -0.32 -2.42 -0.07 -3.44 0.15 -0.81 0 0.2 > 522.723 > 193.4 > 2 5 10 $$$$