60192844 -OEChem-05112400533D 68 69 0 1 0 0 0 0 0999 V2000 4.2364 -2.8386 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 1.1499 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 2.4589 -1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 -1.6458 1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -1.2937 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 1.1368 0.3593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -1.7918 -0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 0.9635 -0.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 0.1965 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -1.1212 1.2708 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1663 -1.9145 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4983 -0.0627 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 -2.6741 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 2.0877 1.0711 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7052 -2.0308 2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 2.3829 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 3.3838 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 1.4632 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -1.2498 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -1.4256 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -0.0340 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 1.1875 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -3.1157 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 0.5442 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -0.1182 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 2.3237 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.0281 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 2.2414 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 -0.1540 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6129 -0.7491 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2299 -0.8281 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 0.4998 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 -0.6037 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -1.1746 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 0.3026 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -0.5234 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 1.6081 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -3.5000 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.1355 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -1.4451 3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -2.7900 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -2.5422 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 2.8483 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 3.0671 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 3.9663 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 3.1681 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 4.0160 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.6484 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 -1.0549 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -2.3070 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 -3.5658 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -2.2278 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -3.8476 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -0.4883 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 0.6409 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 0.8327 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -1.0905 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 3.2854 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 3.1393 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 1.8385 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7366 1.1609 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3613 -0.4320 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2470 -1.7376 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0235 -1.5841 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 -1.1556 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0389 1.2653 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5671 0.8631 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2959 0.3800 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 8 60 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 61 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 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 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 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 28 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 60192844 > 1 > 1 32 44 43 38 9 26 12 34 25 5 46 31 19 40 30 39 7 37 42 41 14 28 22 33 6 35 17 29 27 45 23 13 10 20 36 8 3 18 4 21 16 2 24 15 11 > 32 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 0.28 18 0.57 19 0.54 2 -0.36 20 0.3 21 0.09 22 0.08 23 0.28 24 0.06 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 0.69 3 -0.57 30 0.3 4 -0.57 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.37 61 0.37 7 -0.66 8 -0.55 9 -0.73 > 8.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 6 21 22 25 26 27 28 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0396784C00000001 > 97.936 > 45.721 > 11963148 33 18189045564105484555 13533116 47 18342175566111650065 13617811 41 18186803625014517397 13782708 43 17749382638678591987 15721738 202 18273217474209805305 16110190 28 18343861131108254191 16112460 7 18341341033150707715 1979834 28 17988065730494793474 20465049 17 18412833503955148236 20691752 17 17386577834290202508 21197605 99 18267016339929441875 21521721 280 18200030789052138121 21781051 124 18187090588895394411 22149856 69 18272094855921616819 23559900 14 18197205954242604910 255183 451 17986683567185826014 27425 322 15720250542535732508 4093350 32 17275108344517046917 5104073 3 18337382752430533561 513532 50 17775847913602663676 59755656 215 18410012160912199245 70251023 43 18197786496778086298 > 609.27 17.97 3.5 1.6 47.05 0.17 -0.29 -1.65 -1.46 -5.99 0.04 -1.89 -0.47 0.38 > 1237.525 > 352.2 > 2 5 10 $$$$