67927897 -OEChem-04252407003D 62 64 0 1 0 0 0 0 0999 V2000 -2.4759 3.2365 0.5769 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 1.8178 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 0.2271 0.3218 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -3.3426 -0.4748 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3146 -0.1445 -0.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.1593 0.6307 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2705 -1.9401 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 1.1420 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 0.5295 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -1.1505 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 2.5329 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 1.8597 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 0.7101 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -4.0893 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 -1.0747 0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6344 1.6121 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -0.4735 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.7595 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -3.9390 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 3.4362 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 0.1744 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.9765 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 2.1548 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 1.1204 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -2.0608 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 -0.1742 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -5.5379 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8886 1.1410 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 1.1749 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -1.5925 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -1.4913 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.8655 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -1.5256 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -0.2468 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 -1.9179 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -0.3122 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 -1.5713 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -3.6641 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 -4.0534 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8478 -1.5261 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.6927 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -0.1383 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 -3.3448 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -4.0075 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -4.9335 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 4.5105 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 0.6788 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.1403 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 3.6986 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 3.1808 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -0.6731 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -2.3893 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -2.9523 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -1.6122 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1839 -0.9730 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -6.1201 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -5.6173 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 -6.0173 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9462 1.3786 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 0.6944 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 1.6416 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 1.9755 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 10 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 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 12 23 2 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 27 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 67927897 > 1 > 34 77 73 38 19 87 62 11 51 7 67 61 20 76 41 58 80 8 84 59 18 70 37 75 82 54 86 22 53 6 43 74 52 12 81 79 55 68 17 85 46 60 33 78 45 57 49 5 66 40 31 39 65 14 28 56 13 24 72 26 63 10 69 21 48 9 23 36 30 64 4 15 25 71 29 1 44 3 47 35 2 42 32 50 83 16 27 > 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 0.27 16 0.09 17 -0.15 18 0.3 19 0.27 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.54 26 -0.15 28 -0.15 3 -0.57 36 0.15 4 -0.81 40 0.15 46 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 55 0.15 59 0.15 6 0.37 7 0.27 8 0.1 9 0.1 > 9.4 > 9 1 2 acceptor 1 25 hydrophobe 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 11 12 rings 6 8 11 13 16 20 22 rings 6 9 12 17 23 26 28 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 040C7F5900000022 > 104.1069 > 45.701 > 10939801 23 18410011070381058376 1100329 8 18409447028835887939 11578080 2 16841641446254782225 12788726 201 18271542921900803160 12839892 36 18194678164072484185 13140716 1 18196370540264434840 1361 2 18266181638626101842 14394314 77 18336828585010551249 14705955 166 17488734567981667784 14725015 67 17979641135011702526 14790565 3 18267583498723550929 15131766 46 15432036671821962454 15403338 16 17096923564441615082 16719943 64 18411420605110961119 16728300 4 17679286490915412987 18681886 176 18411408528021608289 19319366 153 17821725010090877154 19591789 44 18339087111533273001 20028762 73 18272931605497355471 20511986 3 18114453535756816020 20775438 99 16907181178840688255 21133410 171 17191738034788511486 21703447 108 17622440962454429448 21859007 373 17896583021200226380 22113638 7 18409167718585868300 22223350 30 18128817632849797899 229767 44 18266167354081768746 23559900 14 18341053020738490944 3004659 81 18114191817608574956 3178227 256 18336281093456084177 3383291 50 18410296921412797579 38695281 34 18337673010462071203 3882209 13 17479984902923283342 4017518 198 17988648454800042958 463206 1 18334855069407682906 5085150 59 18264759983271370049 5104073 3 18341342157957931473 6138700 20 18337116639823398206 79837 15 18340780268845217851 9953998 17 18271228501189262416 9981440 41 18336837368861308099 > 579.84 12.38 5.67 1.16 11.04 7.56 0.07 -3.4 -2.93 -3.81 0.71 1.17 0.41 -1.21 > 1199.338 > 334.1 > 2 5 10 $$$$