60187679 -OEChem-04252408053D 68 70 0 1 0 0 0 0 0999 V2000 4.0099 1.1767 -0.9872 S 0 0 2 0 0 0 0 0 0 0 0 0 4.1837 1.7503 -2.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -2.1865 1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 3.6705 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 1.2378 -0.4139 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1245 0.5237 0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 1.6974 0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 0.0196 -0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2303 0.5245 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 2.3316 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 1.8624 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 -0.6891 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 2.3930 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -0.1114 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 2.5531 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -1.5469 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 3.7970 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 2.0758 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 2.2791 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 1.8343 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -1.5111 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 2.4799 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 -2.4769 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.8988 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -3.8304 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -3.2523 2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -4.2182 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 2.1874 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -4.8381 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6460 1.9816 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -4.6323 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7635 0.5144 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -5.6980 -2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -0.6353 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 2.4944 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 3.2704 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -1.3716 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -0.0077 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 3.5949 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -2.3201 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -0.9851 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 4.5536 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 4.0617 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 3.9242 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.7902 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 1.0717 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 2.1194 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 2.9525 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 1.2910 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.6036 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -2.1523 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -1.1602 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -2.7492 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -3.5541 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 0.7279 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -5.2682 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 3.2531 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3733 1.6558 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -5.8417 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6518 2.4039 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 2.5256 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -3.6560 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 0.0727 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2462 -0.0635 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3675 0.4127 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -5.4177 -3.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -6.6656 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 -5.8180 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 53 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60187679 > 1 > 1 4 6 8 9 12 21 10 13 14 15 2 19 17 11 20 7 16 3 18 5 > 35 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 0.54 23 -0.15 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 0.3 29 -0.18 3 -0.68 31 -0.29 33 0.14 39 0.15 4 -0.57 5 -0.6 51 0.15 52 0.15 53 0.4 54 0.15 55 0.37 56 0.15 59 0.15 6 -0.62 62 0.15 7 -0.73 8 0.41 9 -0.14 > 10.6 > 11 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 donor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 23 24 25 26 27 rings 6 6 9 11 14 15 20 rings > 33 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 0396641F00000001 > 98.4411 > 55.901 > 10169797 241 17972062274797678875 102385 1 17688594188090475957 11991303 11 17968660539838398653 12553582 1 17614858734939027106 12788726 201 18120918758058374083 13140716 1 18189896413810390465 13383668 362 18261380149120869882 13692114 37 18341602746180853822 14178342 30 18189051070337427816 14790565 3 18408322168696525617 14844126 61 18121778593599611448 15131766 46 14997995681917856044 15484559 13 18335136432667641383 15775530 1 17975448765926163539 20028762 73 18268981017111035175 25019877 29 17699250354054507986 3380486 145 17185598460484066507 4017518 198 18342745117841340670 5080951 261 17973134482848796476 6669772 16 18342462495548984863 > 650.42 11.35 7.54 1.9 6.54 11.38 -0.36 -17.03 -1.13 1.75 -3.34 -0.64 2.87 0.57 > 1355.033 > 373.2 > 2 5 10 $$$$