21598350 -OEChem-04252403543D 55 59 0 1 0 0 0 0 0999 V2000 -1.2426 -2.2753 -1.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -2.6138 1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 0.6680 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 1.8516 -0.3463 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0770 -1.4516 0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 0.4109 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2572 -0.4536 0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8158 1.0566 1.7720 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5607 0.1553 -0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7184 -0.0252 1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 0.5013 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 2.2588 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -0.3535 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 2.4300 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 0.9183 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -1.9056 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 0.7398 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 2.1723 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 0.2577 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 0.5832 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 -1.1140 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 0.8668 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 -1.9154 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -3.6299 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 0.0813 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -1.2904 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0691 2.0762 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 0.1596 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 1.3652 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 -0.9095 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -0.8504 2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 0.3941 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 1.2501 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -0.3958 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 3.0497 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 2.6800 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 2.1059 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 3.5170 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 2.0024 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 0.6492 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 2.6048 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 2.7285 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -2.3904 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 -0.4983 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3975 1.0316 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3122 0.9672 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 1.9369 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -2.9834 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -4.3190 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -3.8046 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -3.7955 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 -1.8896 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 2.3421 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 2.6260 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1135 2.3734 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 21598350 > 0.8 > 1 4 5 3 2 > 24 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 43 0.27 47 0.15 48 0.15 5 0.03 52 0.15 6 0.27 7 0.24 > 5.2 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0149908E00000001 > 86.3623 > 51.013 > 10366900 7 17418091027121258970 10906281 52 18342470209442395973 11135609 187 18411973638169505685 11315181 36 18131632313955540136 11578080 2 17486475281728358979 11961588 58 17386272238871966789 12011746 2 18409444769688423661 12236239 1 18060419080249245809 12403260 363 18122616163509016866 12403814 3 18113905935367547328 12788726 201 17989204811492854161 12969540 114 18041262293537692903 13140716 1 18193567876335092872 13224815 77 18260834795790611168 13583140 156 16950287290903337624 13911987 19 18411692171877506877 14674994 50 16413778522003593695 14790565 3 18266746778939088496 15196674 1 18335704875815844040 15238133 3 13984941771141945038 16945 1 18188218615227552441 17349148 13 17846499201528648634 17492 54 18335965511985430511 200 152 18271800190726176425 20511986 3 18261381287445132936 20775438 99 16043597279753620959 21033648 29 17968083205860674421 21033650 10 16701202805955664288 23227448 37 18187649136644350838 23402539 116 18201152157615073533 23419403 2 16395981878414573905 23559900 14 18200866404856607544 2838139 119 17387955505332762325 34797466 226 15913041062859618232 34934 24 18259981578640450642 350125 39 18266751361752940067 3633792 109 18342165666687351773 4340502 62 15936692558526243841 484989 97 18124303068683331447 5104073 3 18188214178779966144 9709674 26 18267591208775760206 > 528.08 10.96 2.97 1.33 10.86 1.68 -0.19 -3.51 3 -0.3 0.67 -1.79 -0.01 -0.66 > 1165.591 > 281 > 2 5 10 $$$$