69270670 -OEChem-04232404323D 66 66 0 1 0 0 0 0 0999 V2000 -3.0887 -1.1777 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 1.0288 -1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 -0.3972 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -2.8687 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 -3.6176 -1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 2.8965 -1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 1.8301 0.5953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 0.1837 -0.6537 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4558 0.4811 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7541 -0.5462 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6023 -1.9730 0.6360 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2614 -2.1613 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8765 0.4928 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 0.2091 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -3.5254 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 0.4509 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 0.1792 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.4451 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 2.9209 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 0.1363 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 0.3723 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 0.0400 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 4.1983 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 0.2821 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -0.0130 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8361 0.1964 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1159 -0.0634 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 0.4217 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.3875 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 -2.2022 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -2.0978 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 -0.0684 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 1.5559 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -0.8317 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 0.8390 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 1.9804 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -3.6359 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 -4.3405 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -0.1873 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 1.4895 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 1.0958 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -0.8644 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 0.8046 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6906 -0.5083 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -2.6967 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 1.4930 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -0.1730 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -0.9092 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 0.7552 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 1.4212 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -0.2357 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -4.4898 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 -1.0077 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 0.6568 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 4.3373 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 5.0471 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 4.1582 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 1.3233 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2692 -0.3537 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5783 -1.0469 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6516 0.6398 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8522 1.2233 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7989 -0.4734 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9884 0.0912 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1996 0.6148 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -1.0922 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 41 1 0 0 0 0 3 10 1 0 0 0 0 3 44 1 0 0 0 0 4 11 1 0 0 0 0 4 45 1 0 0 0 0 5 15 1 0 0 0 0 5 52 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 M END > 69270670 > 1.2 > 1 110 78 81 54 66 4 6 85 123 102 94 105 130 127 88 98 56 104 106 80 100 33 116 124 71 114 103 31 12 131 74 91 87 129 118 119 111 96 89 32 46 58 90 3 65 21 108 53 75 36 84 62 83 70 125 76 126 47 122 55 19 27 120 92 59 43 64 41 29 86 68 10 113 14 128 63 15 82 132 45 5 79 107 112 61 101 95 34 13 99 35 28 72 57 115 51 67 40 134 60 49 121 48 109 52 97 30 25 77 50 24 22 7 18 38 44 8 93 2 39 133 11 73 23 42 20 17 37 9 26 16 69 117 > 20 1 -0.56 10 0.28 11 0.28 12 0.28 15 0.28 19 0.57 2 -0.68 23 0.06 3 -0.68 36 0.37 4 -0.68 41 0.4 44 0.4 45 0.4 5 -0.68 52 0.4 6 -0.57 7 -0.73 8 0.56 9 0.3 > 15.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 27 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 0420FC8E00000001 > 35.3328 > 66.038 > 11103572 155 18262515897836679402 11315181 36 18113617897717692629 12082328 90 18040997350190907914 12089408 11 17822009810400415504 12091667 2 18202560683423307236 13885169 127 18410293606272499144 15021287 119 17749394797040112396 15510794 2 18273498953951124278 17093844 174 18413666911587478840 17780758 139 18335139800038084545 17844677 252 18339084885960011592 21792961 116 17274824611453285416 232437 2 17821446856241723978 23522609 53 17605020077376868964 23523788 1 11194249375236603327 335507 130 18260834817534576990 44389302 135 18116135699403138370 44802255 64 17386555874644326757 58260988 114 16733844093996897331 9953998 17 18272653471873422834 > 515.45 31.77 3.56 1.21 134.5 0.06 0 5.06 5.22 -12.56 -0.38 -1.88 -0.31 0.89 > 995.865 > 310.9 > 2 5 10 $$$$