56177152 -OEChem-04242402473D 51 53 0 0 0 0 0 0 0999 V2000 -2.2134 0.9972 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -2.2289 1.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -2.9233 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 1.2066 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 -1.9856 0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -2.5532 0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -1.2664 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 0.0675 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -3.1519 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 1.1379 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -3.6376 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -2.4097 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 0.2295 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 2.3706 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9958 1.4623 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 2.5328 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 1.2201 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -2.2854 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 0.6787 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.9862 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -1.1054 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 0.9034 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 2.2109 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 1.6695 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -0.7068 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.4481 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 0.9198 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 2.0400 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 2.1731 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -1.1370 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -1.9033 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 -4.0121 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -2.4838 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -2.2044 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 -4.2202 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -4.2912 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 -0.5953 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 3.2185 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9842 1.5887 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -1.9846 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 3.4932 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9229 0.0743 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 2.4095 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.5865 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.4794 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 2.8054 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -1.2424 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 1.8423 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 0.5136 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4347 2.6716 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 2.8661 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 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 14 2 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 56177152 > 1.4 > 1 26 41 70 48 3 80 66 99 45 88 49 97 23 21 2 13 77 86 93 44 72 71 62 79 75 35 42 91 5 95 22 60 16 8 27 55 19 25 81 84 6 53 7 69 14 54 76 87 24 90 78 59 92 65 82 51 10 61 28 4 11 67 46 89 58 36 9 40 98 74 68 43 15 30 94 32 56 63 47 31 38 29 17 33 73 39 12 37 52 57 20 85 18 83 50 34 100 96 64 > 45 1 -0.17 10 0.08 11 0.3 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 0.09 27 -0.15 28 -0.15 29 -0.01 3 -0.57 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.73 7 0.44 8 -0.14 9 0.06 > 11 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 4 26 27 28 29 rings 6 17 19 20 22 23 24 rings 6 8 10 13 14 15 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0359320000000001 > 61.6351 > 45.673 > 10006869 2 18337944598329374334 10675989 125 17614274469052749477 10838868 49 15575534904224029564 10864689 126 18341054039035636564 11045977 3 18272090526362921576 11112241 14 17845638369702380512 11135609 187 18339921516141758129 11513181 2 18202285801116622830 12422481 6 18113900485502071404 13402501 40 18411420622469847170 13583140 156 18130503119434793729 14117953 113 18261678086854925284 14394314 77 18342463613027212089 144659 39 17242149298010831060 14787075 74 18130782330783878049 14840074 17 17967250914439558692 20511986 3 18114452401199244979 23559900 14 18265632995413803310 338550 245 18262242256368100532 3633792 109 18337946810675537861 392239 28 18342743966547407802 4340502 62 18411700967638329820 469060 322 17241034526971082878 5047190 48 18334017185517947644 5265222 85 18193564591207564876 6004065 56 18338227258843646589 7064713 232 18335423495570851404 > 563.37 14.08 4.13 1.25 9.06 3.29 0.17 -10.1 -1.72 0.1 0.14 0.25 -0.11 1.86 > 1200.755 > 310.4 > 2 5 10 $$$$