67132707 -OEChem-04262420573D 72 76 0 1 0 0 0 0 0999 V2000 -2.2997 -3.5038 0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.0362 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 1.4364 -0.7104 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7652 -1.2144 0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 0.8129 0.7126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 2.5349 -0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5072 2.6101 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 1.5596 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 2.7317 -2.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 1.6246 -3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 1.2272 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 3.9083 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 -0.2249 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -0.5637 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -1.9781 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -2.5896 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -2.9633 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 0.5130 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -0.8992 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.8306 0.7638 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1349 -2.3891 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -4.3188 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 2.5122 2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -0.2350 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 -1.2588 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 -3.7374 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 1.2522 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -4.7020 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 0.0695 2.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -0.9543 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 3.0976 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 2.0310 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -0.0591 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 -0.2901 1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7049 1.4984 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -0.5918 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 0.1870 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6362 2.2895 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 3.4532 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 1.7039 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 0.6897 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 2.4426 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 3.7096 -2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 2.6738 -3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 1.7837 -4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 0.6611 -3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 1.9378 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 1.4833 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 4.2520 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 3.8908 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 4.6621 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 2.5868 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 -1.6639 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 0.2698 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -5.0924 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 3.3130 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 1.7946 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 0.0256 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 -1.7638 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -4.0285 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -5.7500 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5371 0.5811 3.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 -1.2307 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 3.8048 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 3.6339 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 2.3181 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 3.0547 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -0.6840 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5754 -0.0530 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 2.1049 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 -1.6116 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 -0.2276 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 22 55 1 0 0 0 0 23 31 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 61 1 0 0 0 0 29 34 2 0 0 0 0 29 62 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 35 1 0 0 0 0 32 67 1 0 0 0 0 33 36 2 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 67132707 > 1 > 1 33 37 56 64 12 21 49 41 38 39 48 62 43 57 31 59 50 16 7 58 63 2 51 54 61 30 23 34 22 40 35 13 27 28 46 25 20 10 17 19 44 36 60 26 3 18 47 53 4 9 55 14 5 11 29 15 42 6 45 52 24 8 32 > 46 1 -0.57 11 0.41 13 -0.03 14 -0.01 15 0.03 16 0.54 17 0.09 18 0.62 19 0.12 2 -0.57 20 0.44 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.81 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.29 5 -0.73 53 0.15 54 0.37 55 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 8 0.27 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 31 hydrophobe 1 5 donor 6 15 17 21 22 26 28 rings 6 19 24 25 29 30 34 rings 6 27 32 33 35 36 37 rings 6 3 6 7 8 9 10 rings 6 4 13 14 15 16 17 rings > 37 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 04005D2300000001 > 116.5343 > 50.77 > 10165383 225 18270696353659970065 10290309 65 18413390960687705998 11578080 2 18265901268104475553 11828422 8 15798732268959767589 12107698 1 17603871151648840808 12422481 6 18260272979065179043 12522641 33 18116137893535112933 13140716 1 18046637977373520291 13383668 1 18186795899032990075 13540713 4 18116723906971912695 14400156 147 13990636322420031745 14415360 78 18129093592698759624 14840074 17 18187932840883349498 15324884 4 16666005068493382573 15361156 5 17898862502826193480 15439362 3 17831575375360189300 15775530 1 18192149291977247787 15815584 197 18200317598335577924 17913733 40 18343023263537738963 19315958 150 18265624187365008121 21033648 144 17985255516334645888 21033648 29 18340470262321976360 22182313 1 18189058616309889967 22889206 1 17969497100673862938 23559900 14 17977665312432024334 25223398 141 18261391178459910380 3298306 158 18343013368539821814 350125 39 18411704317812696496 469060 322 18265605654205969221 5080951 261 17916004932184507166 5265222 85 18336837502216407548 56638632 10 18131911559464429528 59755656 215 18411421708743398446 59755656 520 17846504763358550151 9981440 41 18051938577092285025 > 734.76 13.3 5.28 2.22 13.52 4.26 0.05 -6.98 -1.63 0.02 1.33 -2.94 -1.87 3.68 > 1592.18 > 399.6 > 2 5 10 $$$$