52914806 -OEChem-04272400443D 63 66 0 0 0 0 0 0 0999 V2000 1.2195 0.9295 -2.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 3.6729 1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7268 0.4177 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 0.4732 -0.9391 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 2.2945 -0.6608 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -0.4981 0.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0473 -1.2712 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 0.7984 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 3.0596 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -0.6687 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 1.8887 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 1.2100 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 2.7025 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 2.3404 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 -2.2017 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2136 -0.3167 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 -2.1056 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -1.9766 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.0512 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 2.2280 2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 1.0040 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 0.3067 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 2.0099 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 2.0028 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 1.3418 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 1.3348 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 0.3872 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 1.4756 2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -2.9147 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -2.2548 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -4.4092 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -4.1309 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -3.4711 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -5.7102 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 3.2455 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 4.0450 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.6009 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -0.6185 -2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 -0.6082 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1919 -2.9043 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -2.7943 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 -1.6739 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0974 -0.8696 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9537 0.4055 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5149 0.2559 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6203 -2.7029 2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4784 -1.4650 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -2.7920 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 -0.7763 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 3.0756 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 2.2651 -3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 2.2645 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 1.0890 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 1.1217 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -0.1970 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 1.7399 3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -2.7300 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -1.5419 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -4.8555 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.6762 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -5.6226 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -6.0214 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -6.5068 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 29 2 0 0 0 0 18 30 1 0 0 0 0 19 27 1 0 0 0 0 19 49 1 0 0 0 0 20 28 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 52914806 > 1 > 1 76 82 13 62 66 49 11 83 52 88 39 38 69 37 53 65 56 78 72 68 57 79 25 60 20 48 36 59 67 89 63 40 18 46 70 5 74 21 80 81 55 35 58 90 10 47 85 29 42 7 16 43 71 22 31 26 45 15 30 44 87 51 23 77 84 50 2 3 24 64 28 86 33 41 54 32 34 14 19 73 12 75 4 8 17 6 61 9 27 > 44 1 -0.57 10 0.44 11 0.09 12 0.69 13 0.54 14 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.14 39 0.37 4 -0.48 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.3 8 0.12 9 0.44 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 4 7 15 16 17 hydrophobe 6 14 21 23 24 25 26 rings 6 18 29 30 31 32 33 rings 6 4 5 8 11 12 13 rings 6 8 11 19 20 27 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03276A7600000001 > 101.8889 > 45.696 > 10794284 68 17395016895872856952 11070050 100 17845640573310572072 11285246 1 17464838773984758803 11443803 9 17605575421501806884 114674 6 18411984663049666254 11796584 16 17750221530900121333 12047536 79 17702949128482000585 12422481 6 18337670940266664435 12596602 18 16988852721973104739 12977781 61 17973700520393145565 13561361 72 18189625019507233723 14040221 275 18124016078835978098 14400156 147 17834977273491127830 14863182 85 18408890659025558956 14950920 106 17917437462944311299 15510800 12 18187645830194954211 15968369 26 18187917352940928871 17909252 39 18193559969490458362 19315092 285 17988351568952483651 1979834 28 18410298051057118465 20501277 246 18336563654606106443 20764821 26 18120377820049715223 20775530 9 18048043964771685879 21133410 38 18059006328288795167 21796203 349 17702944704770914334 23572383 38 18260820463363431711 3044373 233 18337401426679343707 34797466 226 8070029935798835905 392239 28 17917416674807024812 4435113 14 17460906074948967339 4616759 239 16609673685988541898 463206 1 17474952030265084738 484989 97 18266184929557650382 50080093 196 18053928821893289263 50150288 127 15611799250218395611 5309563 4 18339931402733882735 58260988 521 18411689977623874584 59444896 2 17100308162913757644 613672 6 18187916262557585437 86090 222 18410300223999775818 > 667.15 14.16 5.92 2.31 26.78 8.12 0.64 5.56 8.36 -5.75 0.26 -0.66 -1.08 4.18 > 1449.546 > 362.3 > 2 5 10 $$$$