70556121 -OEChem-05082417223D 42 43 0 1 0 0 0 0 0999 V2000 -2.0359 1.0797 -0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 1.6116 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 1.0046 0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 2.6538 0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -0.8432 -0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 0.9359 -0.8385 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4672 -0.4929 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4641 -0.7997 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 -1.5067 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 1.6772 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 1.6647 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6569 -2.1203 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -2.8275 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 0.8888 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 1.3542 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -3.1343 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 2.7732 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 0.3515 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 0.1457 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 -0.0914 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -0.4747 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -0.9489 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 -1.3321 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0285 -1.5692 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 0.9736 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 -0.0283 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -1.2809 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 2.7225 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 1.5925 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -2.3591 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -3.6169 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 -0.1625 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -4.1625 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 2.4869 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 3.2784 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 2.8020 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 3.3557 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 0.3894 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -0.2935 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -1.1335 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 -1.8150 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -2.2368 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 34 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 10 2 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 3 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 70556121 > 1.2 > 1 41 34 28 4 45 6 10 15 46 26 2 39 38 17 18 13 47 29 24 52 21 55 70 8 14 5 12 19 35 30 33 20 56 65 32 69 43 59 53 49 9 71 51 36 68 37 63 50 22 66 42 11 60 25 3 58 27 62 48 57 40 61 7 23 16 44 64 67 54 31 > 36 1 -0.43 10 0.66 11 0.42 12 -0.15 13 -0.15 14 -0.29 15 -0.12 16 -0.15 17 0.14 18 0.71 19 0.08 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.15 27 0.15 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.48 7 -0.14 8 -0.15 9 -0.15 > 8 > 7 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 6 19 20 21 22 23 24 rings 6 7 8 9 12 13 16 rings > 24 > 1 > 0 > 0 > 1 > 0 > 1 > 1 > 043499D900000001 > 58.6739 > 35.528 > 10391435 84 18340193155453015056 11524674 6 17632573847331918015 11545043 162 18131626777278634800 117089 54 17754468072973122739 11809386 21 18334292059161026899 11963148 33 18335978671829652410 12166972 35 17967537908396432484 12422481 6 17275109452755779438 12643181 29 18410005507923331549 12760667 363 18271523191516630615 1361 4 18191872446716949426 13690498 29 18040150726005490101 14211702 104 18410855507805332096 14251740 79 18334860536959008467 14251751 18 18341050804101953121 14420673 8 18410861001564856395 14461889 52 18341040935338031752 14931854 50 17895743102344590251 15183329 4 16008745810383910002 15348495 7 17346589811858167394 17492 89 18264768951368773541 17686467 74 18343295965146978128 17780758 139 17846786217472042641 18222031 100 18409731730135157456 18927931 339 18343582949848732927 21150785 3 17822299011347954836 21403212 168 18201733838912572291 21424621 283 9943514212230142412 220451 1 18041562442721151904 2303208 19 17632863006031169564 23081809 10 17530967952118441560 23198884 109 16588025718990541611 23428019 142 17822010942816600643 23522609 53 18048070520523633989 23559900 14 18341883143364178561 249057 3 18335699413082083173 25122255 55 18272658939224456750 397830 11 17988065795119614048 4073 2 18272370845692502536 439807 62 18260269685400425507 44062 13 18408600375139508853 445580 160 18343306954818178006 465052 167 18343585132093000396 484985 159 18413111676265603539 5104073 3 18131069355127718640 531348 171 17750507382532460717 5372103 7 12174523287779978491 54583773 228 18336836398889834572 559249 180 18409163286543608905 59755656 520 16732989695957979761 60111433 81 14821267458596040833 8863177 126 18342174530955817178 > 464.56 19.96 3.1 1.08 16.37 0.32 0.02 12.59 0.49 -4.46 -0.2 0.64 0.21 0.26 > 979.177 > 257.9 > 2 5 10 $$$$