54766079 -OEChem-03282408433D 41 42 0 0 0 0 0 0 0999 V2000 -3.8622 1.7441 0.2367 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -0.0743 0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 0.5383 -1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 1.3649 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -0.7258 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 -0.5269 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -0.4015 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 -0.8120 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.2448 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -0.9745 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.4946 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -0.2554 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -0.6515 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 0.8177 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 -0.0330 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 -2.1863 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 0.5820 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5235 2.2049 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -2.7320 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -1.8671 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 0.1764 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 3.7063 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7556 -0.6337 1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -1.3851 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 -1.6746 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.9793 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -1.1218 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 1.5180 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 -2.8450 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2652 1.8878 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 1.7072 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5476 -3.8002 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3628 -2.2423 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -0.1144 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 1.2439 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 3.9726 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 4.2444 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 4.0640 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 -0.3663 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 -1.7024 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8361 -0.4657 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 15 1 0 0 0 0 6 20 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 54766079 > 0.8 > 1 26 12 37 20 31 38 5 15 19 33 27 13 36 32 23 34 22 3 40 18 7 8 16 25 30 28 39 6 14 21 35 9 2 4 29 24 10 17 11 > 29 1 -0.33 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 0.41 16 -0.15 17 0.63 18 0.23 19 -0.15 2 -0.43 20 0.16 21 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 32 0.15 33 0.15 4 -0.57 5 -0.55 6 -0.62 7 0.12 8 0.09 9 0.09 > 8 > 7 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 6 8 15 16 19 20 rings 6 7 9 10 11 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0343A9FF00000001 > 66.053 > 35.522 > 10 15 17632292436932469578 10595046 47 18336549425083652382 10912923 1 18113897182271391594 11135609 201 17700708268519717937 11315181 36 18260828232785144719 12091667 2 17917705820558273214 12107183 9 18048314440643165467 12166972 35 17749105626099296212 12236239 1 18187083991915194382 12390115 104 18201171949288545377 12616971 3 17313111855718844460 13073987 5 18411419501098741666 13167372 99 18409731764204648040 13583140 156 17632573855768871135 13862211 1 17530955904909256074 14251764 18 18040432231489764836 14849402 71 18116438227354893924 15183329 4 17749104517976640954 15716309 27 17894627080381980094 1577012 14 18187370935071263620 15778101 99 18341054029976047633 17093844 174 17917986183170115699 17844677 252 18270967954496440840 18927931 339 15140676969159807759 21033648 29 17275094029475354689 21065198 48 18334575728998037251 21130935 74 18408880742537306202 21150785 3 10447919586461496184 21267235 1 17603585261472110606 21756936 100 18201432546249908101 23035841 295 18187643639292316818 23081809 10 18040721398341517724 23402539 116 18259980509003852518 23522609 53 17823723956595382060 23536379 177 18411699898623905138 23559900 14 18044651147346245381 23569943 247 17024008399227385730 249057 25 18114750433312078388 3663271 9 18335136518883537328 5104073 3 18260544511250505474 58260988 114 16516265041012195675 6327066 14 18265332799514172493 7808743 9 18340208492939737897 9996256 80 18113896078987159230 > 449.61 18.91 2.62 1.17 22.88 1.21 -0.06 4.14 6.88 -7.71 0.61 1.13 0.25 -2.12 > 931.156 > 258.2 > 2 5 10 $$$$