162056 -OEChem-04252409593D 59 61 0 1 0 0 0 0 0999 V2000 -3.7899 -2.7758 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.1227 -0.4364 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.8807 -0.5920 0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -0.9611 -0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9541 -0.4098 -1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8561 -0.7134 0.8396 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6472 -0.4515 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -0.6461 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -0.2122 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -1.0305 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.2020 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 0.3772 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 0.8263 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -1.5502 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 0.3113 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -0.9609 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 1.4261 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 1.4559 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3964 -2.0263 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 -0.8072 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 1.3699 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 2.7810 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 2.8109 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 3.4735 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0681 -0.8683 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 1.3086 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1894 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -2.0560 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 0.6764 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -0.1718 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 0.6338 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -0.8976 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.7135 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -0.1347 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 0.3537 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.2477 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -0.9292 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -0.5578 -3.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -2.1015 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -2.3786 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -2.5587 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -2.8311 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -0.1536 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.4194 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 -0.3635 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3459 -0.3233 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 0.8885 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 0.9535 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3790 -1.5607 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 -2.6487 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -2.6831 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -1.6378 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 2.2449 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 3.2959 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 3.3488 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 4.5280 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 -1.7400 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 2.1318 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8076 0.1416 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 162056 > 1 > 1 34 108 60 3 42 115 61 19 103 47 110 23 53 109 95 13 105 10 101 9 122 80 84 106 79 43 89 14 11 54 91 63 72 100 26 97 117 64 113 88 25 58 44 94 104 40 50 2 107 48 8 85 45 93 83 6 99 16 12 65 96 49 82 7 75 81 73 30 20 68 70 15 92 32 18 28 62 77 120 78 5 66 118 36 52 76 102 56 112 90 27 38 17 55 57 69 74 35 41 4 71 29 22 37 121 119 24 98 111 21 87 51 114 67 59 46 31 39 33 116 86 > 32 1 -0.57 12 0.14 13 0.12 14 0.57 15 -0.14 16 0.06 17 -0.15 18 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.48 4 0.3 47 0.15 48 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 0.27 8 0.27 9 0.27 > 8.2 > 6 1 1 acceptor 1 19 hydrophobe 1 2 cation 6 13 17 18 22 23 24 rings 6 15 20 21 25 26 27 rings 6 2 4 5 6 7 8 rings > 27 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0002790800000001 > 91.3047 > 30.446 > 100830 39 18410292476290334032 10290309 65 17632024052299387254 10369192 42 17060631000980904701 105312 117 17346877823701548580 11101153 10 18263365956793147829 11135926 11 14692295006587993540 11315181 36 17821729450727799285 12107183 9 17902785263497333266 12107698 1 18341612667460582913 12166972 35 18188211004577769380 12596602 18 18259983777811535864 12616971 3 14189574178290199792 13073987 5 18335135402239422114 13583140 156 18271798008465961239 13631057 29 18409444826050584147 14068700 675 18188492518467297991 14856354 85 18339647853067051983 15183329 4 17203604874918409532 15876981 60 18334860540922017293 17844677 252 18409735092809356328 20281389 69 18341894100268401008 21033648 144 18195244421536164029 21033648 29 17346306086091805552 21130935 74 18334005078944104730 21236236 1 18334294266557951952 21756936 100 18343014476018794495 22956985 138 17255968295763220179 23081809 10 17748828510624673058 23198884 109 18187365450112826338 23522609 53 17677635102714745500 249057 25 18041290940721936356 2838139 119 18059285466613255952 497634 4 18040990756572135391 5104073 3 18042410135957924762 9996256 80 18335138704816181898 > 539.82 17.93 2.86 1.5 31.73 1.71 -0.75 1.84 2.64 -5.68 0.48 -0.97 -0.1 -0.58 > 1130.509 > 302.8 > 2 5 10 $$$$