649960 -OEChem-05062421233D 44 45 0 0 0 0 0 0 0999 V2000 0.9694 2.8871 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 0.5393 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 0.1900 0.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.7222 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -1.7288 0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 -1.7917 0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 1.6750 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 1.1049 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 1.4140 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 2.3818 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.5286 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -1.1794 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -0.6646 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 3.7081 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 1.7231 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 1.8052 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -3.2284 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 0.4857 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -3.8260 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -2.0080 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 -3.2940 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 2.0107 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 0.6767 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 0.4827 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 1.8511 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 2.5869 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 4.1536 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 4.4207 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 3.5943 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.3421 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 0.7412 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 1.5967 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 -1.2583 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -3.4396 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 -3.7000 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 2.5429 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -4.9149 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -3.6265 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -2.5992 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -2.5314 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -1.8841 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 -3.4697 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -2.2205 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -3.8007 -2.1691 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 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 649960 > 0.8 > 2 5 1 3 4 > 17 1 -0.57 11 -0.24 12 0.27 13 0.29 16 0.71 17 0.37 18 0.69 2 -0.57 20 0.3 3 0.05 33 0.4 36 0.37 4 -0.42 5 -0.57 6 -0.85 7 -0.49 8 0.26 > 6 > 9 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 6 donor 1 7 donor 3 10 14 15 hydrophobe 4 3 5 6 12 cation 5 3 5 11 12 13 rings 6 4 7 11 13 16 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0009EAE800000002 > 29.1867 > 45.785 > 10693767 8 17552060806834003943 10967382 1 18264491676664194184 1100329 8 18191298274320043042 11578080 2 17345181410335038635 116883 192 18267300018192590463 12715332 25 18339078164309449427 12788726 201 18263633116838923011 13140716 1 18119538883929109763 138480 1 16969139238379735683 14178342 30 18265596827821329112 14790565 3 18122351172743973256 15196674 1 18192432965713827188 15210252 30 17609477673577129629 16945 1 18121224448471785730 17357779 13 18049150361353421863 19591789 44 18265052418909382265 21307412 95 17698745618393766294 21524375 3 18115309947539354905 2255824 54 17762896563785068595 22620623 9 18270414887252270470 23419403 2 17201630284435001809 23558518 356 17970350532033563848 238 59 17176266462938561037 25 1 18191022305042843620 25147074 1 18113890568665554954 266924 87 17976820118338437829 2748010 2 18121521079913408330 3060560 45 18048029675647282439 3084891 72 18051129194604622362 34934 24 18336264562089596394 350125 39 18264220273074926624 38695281 34 17979350863851596885 394222 165 17752487551392261088 58779409 54 18411978104465624808 6443956 14 17616811480453526407 7164475 11 18339077223737991926 81228 2 18044367456023998361 8272917 22 17762338012158207421 > 395.53 7.41 4.98 0.85 3.04 3.02 0.05 -2.82 1.48 -5.79 0.59 -0.45 0.38 -0.44 > 814.781 > 227.2 > 2 5 10 $$$$