9620303 -OEChem-04262403553D 54 57 0 0 0 0 0 0 0999 V2000 1.5096 3.8144 -0.5810 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.9040 -0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -1.4292 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3323 -1.0642 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -0.0127 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 0.2953 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4267 -2.0823 0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0524 -1.6214 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2801 0.3266 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 1.8316 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 0.9310 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -0.2765 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 -0.2447 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 0.9690 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 2.1521 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -1.5147 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5154 0.9934 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 -1.4518 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 2.1833 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 0.9588 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.2288 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -2.7042 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 -2.6730 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 2.1802 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -0.1942 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.0274 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 2.2147 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -2.3759 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 1.0627 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -3.2361 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 -0.7673 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -0.5705 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9805 0.6029 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 1.9047 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 0.1780 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 3.0891 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -1.6052 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 1.0417 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 -1.4513 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 3.1341 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 -3.6557 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 -3.5995 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -1.1263 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 3.1660 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -1.8724 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -3.0025 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 2.0576 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -3.9871 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -2.6197 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -3.7454 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 -2.3330 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0919 -2.8438 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 1.9822 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9847 2.6753 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 29 2 0 0 0 0 6 31 2 0 0 0 0 7 31 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 32 2 0 0 0 0 9 33 2 0 0 0 0 10 33 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 9620303 > 1 > 1 55 97 115 89 90 63 113 107 116 105 76 112 121 57 67 20 99 91 44 43 26 17 30 78 70 108 114 94 83 74 3 87 68 53 15 119 61 32 118 51 81 77 54 102 24 79 11 95 88 120 5 101 40 33 93 106 7 82 65 92 16 48 39 85 29 98 34 64 62 13 66 28 22 59 52 75 73 86 41 111 37 14 47 36 104 72 25 35 27 31 96 10 38 18 56 71 42 109 12 46 21 60 80 69 8 84 110 6 103 45 19 4 117 100 50 23 49 58 9 2 > 44 1 -0.11 10 -0.88 11 -0.14 14 0.42 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 0.09 27 -0.15 28 0.28 29 0.3 3 -0.36 31 0.59 32 0.2 33 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.06 5 -0.45 51 0.4 52 0.4 53 0.4 54 0.4 6 -0.45 7 -0.85 8 -0.41 9 -0.41 > 8 > 13 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 6 7 31 cation 3 9 10 33 cation 5 4 8 9 32 33 rings 6 11 12 13 15 17 19 rings 6 12 13 16 18 22 23 rings 6 20 21 24 25 26 27 rings > 33 > 0 > 0 > 2 > 0 > 0 > 1 > 4 > 0092CB4F00000001 > 101.7212 > 66.002 > 10050765 1 18125444103384582729 11135926 11 18271796926698725479 11719270 70 18343303673668755695 12522641 24 17775562061463552152 12592606 108 18408884066693773579 13008946 267 18049443948502969220 13248334 5 18119531187296273308 13617811 41 15936411122436353734 13811026 1 18335137587750171121 13885169 127 18334574625608478765 15301273 46 18410853257042372449 15840311 113 18260551151871494004 18335252 98 18334573551808418160 19301679 30 18340769235047899332 19841028 212 18260544494587899890 20771845 140 17060619984141962206 21150785 3 12396298158239133617 21267235 1 18408603647588109580 21583282 1 17533229797671054220 249057 3 13767932338384505833 3178227 256 18342175595912826397 439807 62 18335138675009821834 59521120 56 16773504585869509127 9831232 110 18268713797400137078 > 637.57 28.03 3.53 0.83 50.82 0.21 0.14 -8.09 -6.28 -4.56 0.79 -0.44 -0.28 0.18 > 1374.796 > 357.2 > 2 5 10 $$$$