3527960 -OEChem-04242407013D 70 75 0 0 0 0 0 0 0999 V2000 -4.1201 4.2846 0.8259 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 2.6217 0.7276 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 -3.1310 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 1.9118 -0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 1.9576 1.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 3.7941 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -1.2601 -0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.1839 -0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 1.4920 -0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -0.4384 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -1.3349 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -1.0179 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -1.9345 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -0.7206 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -0.8258 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -0.4598 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 -1.5750 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.4156 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -1.9714 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -1.6857 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.7767 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 -0.9665 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 -1.4674 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -2.9331 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 0.7525 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -0.3740 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 1.0160 -3.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3612 -1.7497 2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -1.2283 -2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -3.7163 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -2.7485 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.1217 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2995 0.0135 -3.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 -3.1246 2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 -2.4950 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -1.1839 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 3.0793 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 2.3717 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 4.1361 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 2.7326 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 4.4969 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 3.7952 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -0.4438 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 0.5996 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.3411 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -1.9540 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -0.3688 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 -1.9969 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -2.9853 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.9115 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 0.2540 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 1.5708 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 0.1030 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 -2.4538 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -3.4314 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 1.2304 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 1.9838 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 -1.2890 3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 -2.0103 -3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0382 -4.7880 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 -3.7805 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.8924 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8832 0.1995 -4.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -3.7347 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 -3.3211 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7084 -0.9887 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 1.5626 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 4.6890 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 2.1803 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 5.3260 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 19 2 0 0 0 0 4 25 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 56 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 31 2 0 0 0 0 21 27 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 23 29 2 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 27 33 2 0 0 0 0 27 57 1 0 0 0 0 28 34 2 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 34 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 67 1 0 0 0 0 39 41 2 0 0 0 0 39 68 1 0 0 0 0 40 42 2 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0 M END > 3527960 > 1 > 1 87 43 45 33 77 66 68 88 48 37 52 49 17 58 51 16 74 70 50 55 22 42 32 84 61 26 69 53 19 38 31 34 59 29 46 30 72 65 75 35 73 56 44 86 60 39 82 20 62 25 76 47 28 23 80 18 71 40 41 15 54 27 6 81 8 78 3 57 63 64 13 14 67 11 10 9 36 79 83 7 21 85 12 5 2 24 4 > 61 1 -0.11 10 0.27 11 0.27 12 0.37 13 0.37 14 0.56 15 0.11 16 -0.14 17 -0.14 18 0.21 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.47 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.01 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.11 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.15 56 0.42 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.84 9 -0.75 > 8.2 > 14 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 15 18 19 20 25 26 rings 6 16 21 23 27 29 33 rings 6 17 22 24 28 30 34 rings 6 20 26 31 32 35 36 rings 6 37 38 39 40 41 42 rings 6 7 8 10 11 12 13 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0035D51800000001 > 131.8882 > 71.094 > 10169797 241 18130237038337952444 10290309 65 17904481054083321444 11135926 11 17981608474809755576 11445158 3 17982748651519920407 11513181 2 17843965832518498806 11545043 162 17749106724730039974 1200032 147 16228563319125779685 12342043 65 17824554203943756779 12422481 6 17488482839478605489 12440605 4 17982734065035302442 12758862 11 17821718416888413614 13583140 156 18264765631153767543 13782708 43 17894633703406706554 14004919 189 17917149519768393351 14068700 675 17774707706553622548 14400156 147 15906817998602668183 14415360 78 16974767114575385321 15264996 74 17273962572461839693 15419008 47 17968377957145247111 15781502 461 18408891762679297094 15968369 153 18059863848130977433 16114785 44 18058455292827249643 19315092 285 16772935060373326089 19319366 153 17614841813211057325 20721686 56 18341602759403482784 23559900 14 17967523601507117166 4015057 19 18339628045373819119 5171179 24 17774419655876649768 6086070 43 18264751298599954479 613672 6 18265879406008964704 > 835.71 15.98 5.72 2.59 21.05 5.63 -1.1 -11.93 -2.15 -3.7 3.3 -7.34 -1.19 2.24 > 1824.678 > 461 > 2 5 10 $$$$