70154916 -OEChem-04252409203D 48 50 0 0 0 0 0 0 0999 V2000 -4.7972 -1.5266 -1.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -2.7108 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -1.3441 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9676 -0.3943 0.9217 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.7783 0.9957 -0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 0.8833 0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 -0.2635 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 2.8543 -0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 2.7888 -0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 0.3664 0.1882 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0744 1.2388 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 0.4395 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 0.1107 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -0.6804 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.5153 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 -0.2981 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 0.7486 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 1.4518 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 -0.6494 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 0.5295 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 0.7186 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 -1.3569 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 3.4173 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -0.6719 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -3.0355 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -3.3328 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 -1.7942 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 2.1649 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 1.4205 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.0733 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.2935 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 0.4190 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -0.7673 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -1.5831 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 -0.9214 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -1.1430 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 1.3558 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 1.2383 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 4.4943 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 -3.8983 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 -3.0206 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -3.1545 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -4.4090 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -3.1940 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -3.0094 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 -2.3171 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -0.9447 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 -2.4895 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 23 1 0 0 0 0 9 18 1 0 0 0 0 9 23 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 3 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > 70154916 > 0.8 > 2 30 8 19 29 33 31 17 38 18 32 16 27 35 15 12 14 20 37 11 26 10 24 7 21 34 9 5 25 36 4 6 22 1 13 3 23 28 > 30 1 -0.33 10 0.84 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.2 18 0.31 19 -0.15 2 -0.36 20 0.05 21 -0.15 22 0.08 23 0.47 24 0.08 25 0.23 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 5 -0.52 6 -0.84 7 -0.84 8 -0.62 9 -0.62 > 7.2 > 12 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 cation 3 6 8 15 cation 3 8 9 23 cation 6 17 18 19 21 22 24 rings 6 6 7 11 12 13 14 rings 6 8 9 15 17 18 23 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 042E7AA400000002 > 133.2161 > 61.155 > 10595046 47 18196934585999136077 10622 236 17843380007437786447 11135609 187 18192999438294850844 11405975 8 18340769342738118633 11796584 16 17917434263119933047 12107183 9 18124882261780566281 12236239 1 17988923392023293621 12553582 1 18338503146152099534 12596602 18 17561077046699139650 12788726 201 17632589231925877801 12838862 33 18338498791049726842 13167823 11 18270115841980953007 13533116 47 18342177790635976616 13583140 156 18265908032772691665 1361 2 18410572881630433610 13785724 45 17982742865676681247 14117953 113 18271807865342150743 14341114 176 18411421721918379117 15183329 4 18409161092021029557 15250474 111 18199738310422073175 15361156 5 18040443217314605239 15420108 30 17624148100217316833 15927050 60 17980201113174055350 17349148 13 17418096512243174561 17492 89 18194401328256961359 17844677 252 18409172117133824829 1813 80 18271257019455778428 18222031 100 18412265009082870576 20028762 73 18272650139317112974 20511986 3 17988347265389913037 20554085 129 15410900622457273903 20645477 70 18260823856203199928 21267235 1 18340493275009150078 21285901 2 17458344096026598230 23559900 14 18339918315915927209 249057 3 18411698781863778015 3004659 81 18410853261178843930 345986 75 18198613350532085960 4073 2 18043814392847935259 46194498 28 17531248370280081572 463206 1 18336546104958141402 5104073 3 18058733640693001891 559249 180 18272929432439400495 59755656 215 18261673675232408590 7970288 3 18339358553419732518 8272917 22 18410577309472151037 > 511.11 15.54 3.36 0.99 14.28 0.3 -0.03 5.29 -0.91 -3.4 -0.13 0.63 0.11 -0.64 > 1075.306 > 291.2 > 2 5 10 $$$$