65717 -OEChem-04192407163D 66 68 0 1 0 0 0 0 0999 V2000 -1.6612 2.0280 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 1.7187 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -1.8426 0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 0.3636 0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -3.2233 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 1.9116 -2.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 -0.4416 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 0.6886 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -5.0420 -0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 2.2496 2.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 1.2967 -0.5505 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1557 -0.0180 0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2068 2.6438 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 1.0826 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1835 -1.0124 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -0.4959 -0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8167 -0.4111 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -2.4069 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -2.7215 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -3.4397 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 2.0854 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 0.2883 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 2.7263 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 1.7237 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 1.2824 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 0.8796 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 1.0691 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 2.3762 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.1027 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3988 -0.4710 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0207 1.9538 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -3.7528 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 1.0990 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 -0.0855 2.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 0.0123 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 2.6852 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 3.5023 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.4390 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.4929 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.9156 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -3.7320 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -3.3869 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -4.4470 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 3.4904 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 3.3055 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 2.2538 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 1.3750 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5149 0.7931 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.4301 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 0.4053 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 1.8122 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 3.0662 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 1.6219 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 2.9697 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4645 -0.7245 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 -1.2825 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 -0.4523 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0844 1.6950 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8973 2.9220 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7335 2.0724 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -2.7617 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 -4.4835 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -3.7806 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.5807 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 0.2499 3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -0.7780 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 29 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 24 1 0 0 0 0 8 33 1 0 0 0 0 9 29 2 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 65717 > 1.2 > 1 51 49 30 39 27 64 48 62 31 57 46 20 16 45 61 47 28 15 42 14 63 65 55 26 52 53 8 67 34 6 22 18 12 11 40 56 35 17 33 9 38 68 19 37 21 5 36 44 7 43 10 66 32 41 50 13 58 4 24 25 59 2 54 23 3 60 29 > 33 1 -0.3 10 -0.57 11 -0.04 12 0.23 13 -0.05 14 0.51 15 -0.14 16 0.56 17 -0.29 18 -0.14 19 -0.07 2 -0.43 20 0.42 21 0.66 22 0.66 23 0.06 24 0.28 25 0.06 29 0.66 3 -0.36 32 0.06 33 0.66 34 0.06 36 0.1 37 0.1 4 -0.43 40 0.15 41 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.43 9 -0.57 > 14 > 10 1 1 acceptor 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 24 27 28 hydrophobe 3 26 30 31 hydrophobe 5 11 12 14 15 17 rings 6 3 12 15 16 18 19 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 000100B500000001 > 68.8177 > 50.839 > 10006869 2 18059010563099895321 10165383 225 18412544323696403568 10674148 151 18334299812484708012 11135926 11 18410571804162607807 11719270 70 18408606972562631789 12156800 1 15215028205063049242 12422481 6 17968924332535088661 12522641 24 18131069286170357849 12788726 201 17399517217901915830 13140716 1 18122911086387319781 13533116 47 18343018844269559971 13540713 4 17970620789062230013 14739800 52 17846212233642552209 14790565 3 18192714668291773044 14840074 17 17967808387898357372 15064986 96 18119507878987344440 15297060 5 18341890857340843448 15420108 30 18272082842439985479 15927050 60 18339647836256662511 20554085 129 18131069350900997721 21033648 29 18057878241963465456 22956985 138 18117276943750866326 23559900 14 18264200314377434190 249999 5 18411704248861611263 3411729 13 18409732850351358587 5265222 85 18118417365232242356 5385378 56 18410859845611595903 9896288 288 17831297573154841234 > 641.01 15.54 4.97 1.71 28.71 6.96 0.59 -10.09 6.25 -6.77 -0.17 -1.9 -0.84 -0.62 > 1333.828 > 363.7 > 2 5 10 $$$$