55954335 -OEChem-04192419453D 52 53 0 0 0 0 0 0 0999 V2000 -0.3785 3.4552 -1.3803 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 -2.2741 -1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 0.6592 1.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -0.6845 2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 0.0124 0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -0.5250 -0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 -3.0998 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 1.5228 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -2.4177 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -1.8421 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -3.3600 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 1.8789 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.5730 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -2.1615 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 2.2888 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 0.6331 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 1.5177 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 2.0438 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 3.3776 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -2.4196 -2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 0.6601 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 1.8674 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 0.1520 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.5018 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 1.3596 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.9920 3.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 0.4192 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -3.4046 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -1.7709 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5371 -1.8019 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -2.4752 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -3.6429 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -4.2205 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 2.6914 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 1.7236 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -1.2849 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -1.9220 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -0.4521 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 -3.3070 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 4.1085 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -3.2688 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -2.6364 -3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -1.5406 -2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 0.4185 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 2.5068 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 1.6682 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -0.1000 3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -1.5298 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 -1.6694 3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 -0.0619 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 1.5004 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 0.0679 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 8 15 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 55954335 > 1.2 > 3 105 82 40 46 21 38 125 129 64 106 30 12 88 44 41 6 83 24 119 5 117 56 111 50 73 100 92 26 122 67 74 63 25 2 29 107 54 48 95 61 90 128 124 23 110 15 4 114 123 59 91 87 80 13 101 130 43 52 89 7 127 16 79 35 37 53 45 20 69 115 19 1 51 71 103 108 81 58 36 126 32 47 28 66 85 72 60 57 42 31 109 34 77 93 104 86 18 68 121 17 97 84 131 116 112 75 62 113 10 27 39 55 99 96 133 118 65 120 78 94 132 76 98 8 33 14 102 22 70 9 11 49 > 31 1 -0.08 10 0.3 11 0.3 12 0.24 13 0.57 15 0.05 16 0.57 17 0.05 18 0.33 19 -0.11 2 -0.57 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.57 38 0.37 39 0.37 4 -0.36 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.06 > 12 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 15 18 19 rings 6 17 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0355CB9F00000003 > 60.0885 > 50.752 > 10616163 171 18334573534085113257 11014199 57 17618499222086075450 12422481 6 18198606780050449906 12553582 1 18115293596572686905 13165054 49 13922943468133600536 13402501 40 18343025449660469807 13583140 156 15482672394531526501 14251751 93 18334855000545586288 14251757 17 18127706928326569718 14279260 333 17749380465530818090 15274700 242 18042384960019821114 15403338 16 17604692474456530627 17093844 170 18340775823179078244 19026451 147 16181270518842449390 20691752 17 18263943085008203775 20764821 26 18338232644342109495 21634736 98 17900828463296335565 21796203 349 17829370008548529241 21857420 4 14897728089576207015 23419403 2 17344938272658340254 238918 7 18202281407696972150 25222932 49 17677626418079603731 3052486 1 18336273392236668718 35225 105 17987209240795551561 508706 21 18338520737953003031 57091435 65 18043813087025422754 602551 16 18271802467000684848 > 521.08 8.44 4.53 2.1 3.48 0.61 -0.76 -0.76 -2.01 -2.8 2.8 1.2 1.25 0.67 > 1064.427 > 304.5 > 2 5 10 $$$$