73603996 -OEChem-04262410353D 70 73 0 1 0 0 0 0 0999 V2000 -0.5651 -0.8322 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -4.1835 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -1.7468 -2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 1.5106 0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 0.8316 2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 0.0389 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 0.2294 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -3.8959 -1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -1.9842 -0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5135 -2.5434 0.4839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9307 -1.5462 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -3.0495 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -1.3056 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -3.6245 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -3.0659 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 -1.4525 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -0.4054 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -1.1660 2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -1.9891 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -0.4463 2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -0.0094 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 2.6429 -0.9747 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8948 0.4303 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 1.7637 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 1.8032 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -0.7937 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 1.9061 -0.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2232 4.1260 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.0520 4.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 2.2572 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 3.2773 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 0.3500 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.9547 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 -1.0289 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 4.5637 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 3.1700 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 4.2652 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -3.1079 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -4.6332 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -3.7855 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -1.1020 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -1.3837 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -1.1240 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 2.4988 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 2.0227 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 0.7415 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 2.3996 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 2.3000 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 1.1982 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 4.7319 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 4.3448 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 2.2577 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 1.0174 4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -0.5971 4.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -0.2880 4.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 3.6730 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 1.7159 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 -1.4391 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -1.7216 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -0.0931 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 1.1227 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 4.1767 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 5.6564 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 4.2580 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 4.1400 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 2.4554 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 2.8546 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 4.4156 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 5.2466 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 3.9556 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 43 1 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 21 1 0 0 0 0 5 61 1 0 0 0 0 6 23 2 0 0 0 0 7 32 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 26 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 27 49 1 0 0 0 0 28 35 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 52 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 73603996 > 0.8 > 1 5 2 3 4 6 > 39 1 -0.68 10 0.2 11 -0.14 12 -0.03 13 0.09 14 0.57 15 -0.14 16 -0.29 17 0.09 18 -0.15 19 0.47 2 -0.57 20 -0.14 21 0.08 22 0.14 23 0.42 25 0.06 26 -0.12 27 0.42 29 0.14 3 -0.57 30 -0.29 32 0.71 33 -0.29 34 0.14 39 0.37 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.4 5 -0.53 52 0.15 57 0.15 6 -0.57 61 0.45 7 -0.57 8 -0.54 9 0.56 > 3.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 3 31 36 37 hydrophobe 5 8 9 10 12 14 rings 6 11 13 17 18 20 21 rings 6 9 11 12 13 15 19 rings > 37 > 4 > 0 > 2 > 0 > 0 > 1 > 582 > 04631B9C00000001 > 134.2608 > 66.084 > 10165383 225 18059308590458325323 10675989 125 16609127864553314287 11513181 2 18200596882546879487 11578080 2 17487622059613840824 12156800 1 15013072008857935517 12422481 6 18196070172317654418 13122387 1 17905332827559617357 13140716 1 18193004939545784155 133893 2 17102805131474473098 1361 2 18050558552982693445 15001296 14 18192432093903693829 15297060 5 18056199076911900360 20691752 17 17615967704074395125 20764821 26 18120656825351282085 20775438 99 17474351745178792517 21033648 29 18200866262848166073 21857420 4 15904560726758022167 23559900 14 17762056536848752277 3052486 1 18189620428091579358 484985 159 14498864312186729842 5895379 119 18341050843025658130 6287921 2 18199761266794792871 > 715.38 7.3 5.99 2.51 2.6 2.4 -2.01 1.87 -0.49 3.14 3.94 -2.2 -0.04 -0.46 > 1545.558 > 392.8 > 2 5 10 $$$$