70560228 -OEChem-05072415063D 57 57 0 0 0 0 0 0 0999 V2000 0.0474 -1.6851 -0.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 -3.8544 -1.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.3782 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 0.9105 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.3395 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -0.4194 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 2.2566 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -0.2954 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -0.4614 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 3.4261 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -0.3406 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -0.4186 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -1.7699 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 -2.9612 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 4.7970 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -0.2522 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1943 -0.3590 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -3.1183 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.9601 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 -0.3301 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -0.3671 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 0.8521 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.9220 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.5136 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -1.2279 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -1.2968 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.4454 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.3555 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 2.3268 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 0.6237 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -1.1390 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.3931 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -1.3658 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 3.3490 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 3.3505 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.4889 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -1.2709 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 0.4537 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -1.3017 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -0.9116 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 -3.1846 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 4.8628 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 4.8984 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -1.0684 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 0.6884 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 0.5454 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -1.2135 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -3.5965 -3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 5.9124 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 6.9120 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 5.9489 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 -1.2755 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.4908 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2339 -0.2640 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2851 0.4940 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3033 -0.3226 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3309 -1.2785 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 M END > 70560228 > 1.2 > 1 37 23 51 22 36 21 53 57 12 16 50 45 60 27 59 33 5 61 41 55 19 58 49 10 40 11 34 25 35 28 48 38 54 18 13 52 24 30 14 39 20 29 2 46 56 47 26 42 4 43 8 9 44 17 31 3 32 6 15 7 > 9 1 0.05 13 -0.3 14 0.04 18 0.08 2 -0.57 3 0.26 40 0.15 41 0.15 48 0.15 > 13 > 8 1 19 hydrophobe 1 20 hydrophobe 1 21 hydrophobe 3 1 2 14 cation 4 4 7 10 15 hydrophobe 4 5 8 11 16 hydrophobe 4 6 9 12 17 hydrophobe 5 1 2 13 14 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0434A9E400000001 > 19.2984 > 40.601 > 10756046 70 18195809789191688631 11297750 10 17694241975320551055 11578080 2 17698458632387977665 12788726 201 18041573459739598912 13134695 92 18187928425741410709 14943834 7 17620470641743519422 14955137 171 18335430109271873915 15775530 1 17764593109788968019 17980427 23 18341613788985117295 22224240 67 17917708015814433211 23419403 2 17272024060156982796 23558518 356 17399771831915481629 3250762 1 17691971461991082158 81228 2 17839706552042541226 9981440 41 17621281712527531728 > 422.21 9.31 6.1 1.93 0.73 12.19 0.67 -3.71 -10.02 -0.04 5.39 -0.14 -1.17 0.11 > 801.126 > 264.3 > 2 5 10 $$$$