69331612 -OEChem-04192408343D 60 61 0 0 0 0 0 0 0999 V2000 -4.0772 1.2869 -0.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 -0.0628 -1.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -3.0049 1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -1.9254 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -0.2577 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -0.6282 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -2.5598 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 4.4915 0.8019 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 0.4209 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2408 0.8032 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6153 -0.4565 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3133 1.6752 2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0664 -0.8711 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 0.2366 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -0.4895 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -1.3230 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -1.4602 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -0.2151 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 0.6185 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 0.7557 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -2.3477 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 -3.5550 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 1.0664 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -2.9909 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 1.4709 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 1.7998 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 2.6087 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 2.9376 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 3.3421 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 -1.3663 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4665 1.3435 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1840 1.3397 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4791 -0.1011 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5555 0.0883 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8559 -1.3632 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -1.1339 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 1.1385 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 2.5791 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8191 1.9829 3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 -1.5194 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8276 -1.4265 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 0.0048 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -1.4607 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -2.3237 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 1.4093 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 1.6193 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.0158 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -3.8777 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -4.4138 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -3.7791 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -2.6192 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 0.9083 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 1.4887 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 2.9113 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 3.5004 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -0.9526 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 -2.1202 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 -0.5562 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 4.7864 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 5.0247 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 21 2 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 29 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 69331612 > 1.2 > 1 19 18 7 9 28 33 29 27 5 10 15 12 13 24 17 4 16 23 32 21 3 25 26 2 20 30 6 31 8 34 11 14 22 > 38 1 -0.57 14 0.69 15 0.12 16 0.09 17 -0.15 18 0.08 19 -0.15 2 -0.17 20 -0.15 21 0.54 22 0.3 23 0.08 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.57 30 0.28 36 0.37 4 -0.56 43 0.37 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 59 0.4 6 -0.55 60 0.4 7 -0.73 8 -0.9 9 0.3 > 13 > 13 1 1 acceptor 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 15 16 17 18 19 20 rings 6 23 25 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0421EA9C00000001 > 88.0487 > 66.024 > 10006869 2 18272090470307125445 10165383 225 18260838150424294812 12035758 1 18189036665301836962 12166972 35 18271241604084988538 12522641 24 18413109454786413857 12717326 120 15865218938512419291 13140716 1 18335415833555345562 13533116 47 18409732845913589693 13540713 4 17750501902412693725 13955234 65 18408324363086983138 14170010 4 18409445856689786666 14565420 104 18268987751419639672 14739800 52 17988920098021118985 14849402 71 18410299094808381632 14955137 171 18269837524069462310 15064981 113 13262662769995686771 15927050 60 18195807599666281166 17980427 26 17914876854845491116 18365409 1 17345452929958274966 18785283 64 18334290985946580404 21033648 29 18053660562778608112 21049683 271 18188218598580453174 22182313 1 17458893860889525999 23081809 10 18202284706663793653 23191077 185 17703502298488504781 23559900 14 18263632970914990477 249057 25 17988925535929302129 249999 5 18335699455624989386 3178227 256 18260834748235241546 3411729 13 18335699481357753082 350125 39 18334295319072918012 5104073 3 18336275604371854899 5385378 56 18409733988691706760 57091435 61 18201156671436311145 5912855 24 18199177568240312199 67856867 119 18411979165475800679 9896288 288 17469042615776381578 9962374 69 18337378384069296615 > 573.98 19.05 4.28 1.51 35.48 0.93 -0.2 3.59 -2.91 -11.16 -1.18 1.82 0.54 -2.12 > 1187.612 > 327.8 > 2 5 10 $$$$