69328873 -OEChem-04192411073D 39 41 0 1 0 0 0 0 0999 V2000 -1.8429 2.3582 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 2.5077 0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -0.2873 0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -2.3321 -1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.4465 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -0.2245 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 1.8359 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -1.7106 -0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6471 0.3407 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -0.4261 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 0.4851 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 1.8415 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 2.5528 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -0.5637 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 1.8719 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -2.1581 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -0.0432 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -1.2121 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 -0.1714 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 -1.3403 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 -0.8200 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -2.9509 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -2.1436 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 0.0752 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -1.4255 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 -0.0105 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 3.5180 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 3.6337 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 2.4222 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -1.8194 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -2.1070 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -3.3475 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 0.4648 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -1.6310 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1701 0.2338 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 -1.8469 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -0.9202 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 -3.3236 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -3.2376 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 69328873 > 0.6 > 1 66 12 53 43 49 70 35 21 15 8 48 42 18 57 14 59 6 17 62 69 56 47 39 33 52 63 60 16 54 10 28 11 65 68 27 32 26 58 9 13 29 23 38 37 31 67 30 22 5 40 24 41 71 46 34 2 25 45 20 36 55 61 3 50 51 4 64 44 19 7 > 36 1 -0.57 10 0.2 11 -0.15 12 0.63 13 -0.15 14 -0.14 15 -0.15 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.3 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.36 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 5 0.18 6 -0.14 7 0.12 8 0.55 9 0.39 > 4 > 9 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 6 14 17 18 19 20 21 rings 6 2 3 5 7 9 12 rings 6 5 6 7 11 13 15 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0421DFE900000001 > 58.5096 > 45.701 > 10090160 65 18264492965239194716 11265709 11 18190169097421549906 11578080 2 17774426214128265281 11720765 8 17754418353876601020 12422481 6 17840898199767317393 12553582 1 18201444700537883163 12730499 353 18041565865999958419 12788726 201 18131081398284412713 13083527 12 18263063475911341328 14114206 34 17173519887166815742 14251757 17 17385991854637406805 14576447 43 18059011821113304589 15183329 4 18201716255015905245 15537594 2 18129675213185700455 16752209 62 17060065847851548903 17134984 74 17770760597660402319 17349148 13 18334286591815670496 17818456 19 17843693157787313505 1813 80 18340477859833941779 18186145 218 17603585248882153257 18681886 176 17131273592241836748 19026451 147 18335971017590964474 192875 21 18337103475870384210 200 152 18342746251042909956 20511986 3 18059282257934718293 20626108 58 17702649077618246783 20645477 70 18408893952891077714 21452121 199 18340475686891479800 22393880 68 18127410266028580165 23114952 82 17822005432278003109 23419403 2 17762005027390510536 235170 7 17168142377516011727 23559900 14 18114183072859637096 23598288 3 18127711360938606209 23598291 2 18269571454364462656 23622692 118 18341049597696158414 238 59 18263936590827657442 25147074 1 18339654334473102744 2748010 2 16390723511347056104 2871803 45 18410585006549593124 3004659 81 18342172250402282991 339767 52 17988916782137470063 34934 24 18200032970567904820 46194498 28 17679581409746038373 463206 1 18341331201036922502 5281201 14 17894909633574616309 59682541 52 18116689921075321031 603831 33 18342465858513807512 7164475 11 18342458088781091901 7471813 234 18337097970012246506 960060 61 18341330076098025405 > 431.94 9.42 3.03 1.55 8.28 0.07 -0.06 3.01 -3.57 -3.92 0.63 0.38 0.68 -1.86 > 938.77 > 233.4 > 2 5 10 $$$$