55919570 -OEChem-05132400343D 50 52 0 0 0 0 0 0 0999 V2000 5.4199 3.5410 1.2316 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.9507 0.0350 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 0.4896 1.2304 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -2.5104 -0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -2.6711 -1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -2.3565 1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -1.8254 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -0.3161 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.9836 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -1.2190 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -1.8137 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -0.9645 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -1.5520 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -1.3508 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -0.5845 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -0.2534 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 1.0762 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -1.3205 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -1.3715 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 0.6187 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 1.5371 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 1.9553 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 1.9141 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 1.9827 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 2.8772 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 3.2954 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 3.7564 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.0614 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -2.2507 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -0.5669 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -1.5850 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -2.8869 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -1.2029 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 0.0940 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -0.5128 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -2.2076 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 0.3677 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 -2.3136 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -0.7603 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 -1.4536 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 -2.3932 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -0.8771 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -1.4446 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 0.3447 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 0.8644 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 1.6128 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 2.7465 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 3.2363 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 3.9794 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 4.7997 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 55919570 > 1 > 1 86 115 90 71 125 105 39 127 16 49 29 100 18 118 61 88 101 122 112 59 32 95 54 76 74 30 98 41 108 83 79 12 28 114 31 82 66 87 123 102 60 6 25 53 93 84 94 13 69 107 110 46 5 67 47 121 27 104 126 38 130 106 2 85 10 109 117 65 128 103 57 24 62 116 52 58 21 37 45 91 96 17 120 15 22 55 72 51 9 77 89 63 44 81 129 99 92 42 80 36 111 43 75 68 124 3 8 119 7 97 23 50 64 78 20 33 19 34 56 70 26 48 14 35 40 113 11 4 73 > 30 1 -0.06 12 0.36 13 0.36 14 0.57 15 0.3 16 -0.02 17 0.12 2 1.5 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 -0.15 3 -0.08 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.85 8 -0.48 9 0.06 > 7.2 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 15 18 19 hydrophobe 5 3 16 20 23 24 rings 6 17 21 22 25 26 27 rings 6 7 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035543D200000001 > 75.9993 > 40.615 > 10439779 11 17614547156362472200 10670039 82 18335718138996705652 11595378 159 18113329817007135760 12403259 118 18267575828075737354 12422481 6 18192458332344384081 12596602 18 16660924508138212664 12633257 1 17973159522280973548 12925494 130 18266456503928076057 12978246 48 18337389443667989132 13583140 156 18043808688931419091 14251764 38 18339356358232079528 14739800 52 18339068389580965264 14840074 17 18270973461092653973 14950920 106 17822004290112264282 15961568 22 18336267945981000636 17349148 13 16081381760143517795 17844677 252 18338520733521262034 20764821 26 17910659188466213208 21095088 737 18340468011637534349 21315764 268 18337105644749246877 21315764 371 16225768561924526680 21623110 236 18410299094956314889 21864079 5 18341605980444111390 22907989 373 18130206208608709751 23559900 14 17841433622727413558 3459 39 17771601694296666008 392239 28 17895485841965493003 460360 51 18268423551693493322 46194498 28 18131082515260753006 469060 322 18115038518444326761 508706 21 18043525019305554908 5104073 3 18334297517800612417 5252454 2 17845928654052406976 5281201 14 18270407083618576606 6086070 43 18048024182400643094 7808743 9 17984134031875294536 > 541.72 12.47 4.41 1.6 5.05 3.41 0.1 3.55 3.17 1.01 -0.23 -0.12 0.07 1.59 > 1097.688 > 319.2 > 2 5 10 $$$$