17585170 -OEChem-05072413013D 55 58 0 0 0 0 0 0 0999 V2000 0.2722 -1.6856 -1.2243 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -4.2435 0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 1.0122 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 3.3116 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 1.7570 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 3.3576 1.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 5.1963 1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -0.4705 1.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 0.9981 -1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 2.1754 -0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 0.4600 -1.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -3.5796 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -2.0495 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -1.5555 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -2.4475 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -0.2066 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -3.9246 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -0.1547 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 -3.9357 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -4.1118 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 1.0170 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 2.2343 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 0.9910 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 3.4595 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 1.1145 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 4.1097 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 0.4569 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 -0.7327 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -2.0893 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 3.9090 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -2.7000 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.6730 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 -1.5235 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -1.8121 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 -4.3263 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -4.4280 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -3.5287 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 -3.5483 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -5.0225 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 -3.6427 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 -3.9324 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5334 -5.1972 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 1.8637 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 0.1095 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 3.3108 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 4.1538 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -0.0481 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 0.4036 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 1.3883 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -2.5794 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 3.2098 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 4.0317 3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 4.8652 2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 -3.7563 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -1.6330 3.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 26 2 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 17585170 > 1.2 > 1 18 24 77 59 67 65 74 80 53 75 78 13 15 51 68 43 38 29 58 76 11 9 17 62 71 48 55 21 69 52 47 81 32 61 50 33 40 14 66 5 39 70 22 16 41 35 42 57 44 31 26 45 37 73 23 4 34 60 10 30 27 72 64 28 79 82 46 56 8 49 19 54 36 25 7 6 20 63 2 3 12 > 34 1 -0.08 10 -0.42 11 -0.73 12 0.28 13 0.18 14 -0.18 15 -0.14 16 -0.09 17 0.46 18 0.1 2 -0.56 21 0.72 22 0.69 23 0.36 24 0.36 25 0.57 26 0.66 27 0.48 28 -0.04 29 -0.15 3 -0.57 30 0.28 31 -0.15 32 -0.01 4 -0.57 47 0.37 5 -0.57 50 0.15 54 0.15 55 0.15 6 -0.43 7 -0.57 8 -0.28 9 -0.42 > 8.8 > 12 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 12 19 20 hydrophobe 5 1 14 15 16 18 rings 5 8 28 29 31 32 rings 6 2 12 13 14 15 17 rings 6 9 10 16 18 21 22 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 010C541200000001 > 62.5913 > 61.031 > 10074138 170 18339638941178295769 10258939 38 15940317858937998436 10305334 12 17973994068913867378 11456790 92 18191037888366213051 11552529 35 18410571791051014428 12788726 201 18264784310061106414 13140716 1 18196953251663468533 13631057 29 18263929994327596684 13692114 37 18197779891244193615 14705955 166 17844790522036676960 14866123 147 18263075518356807830 15042514 8 18337401525336568455 15475509 35 17031363328742953243 16110190 28 17972867074565499418 16728300 4 17677332680607044867 17818456 19 18409171004236063990 20775530 9 18195531616997368718 21703447 108 18122057873769308460 22223350 30 18341047519085566025 23559900 14 17188423097323761573 345986 75 18262517121226631618 3493558 16 13821960900838451106 3886686 26 18120653522574776314 4616759 239 18198600196154924154 463206 1 17684088359395983042 58807428 26 17905614302425577788 6669772 16 9286472485397898568 6679774 75 17321857173738594314 6697151 62 17980470480543760391 6823239 73 18270415918989135134 79837 15 18194966244650847875 9981440 41 17415546623907328804 > 606.37 9.77 7.35 1.99 13.74 3.68 0.84 -10.57 3.77 -9.57 3.45 1.03 1.28 -1.9 > 1294.735 > 340.2 > 2 5 10 $$$$