60257944 -OEChem-04252400573D 52 54 0 0 0 0 0 0 0999 V2000 1.4266 2.1709 -0.3869 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 -2.1106 2.4632 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.0624 -1.4013 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 2.7486 -0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -0.8729 -2.2330 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1807 0.7009 -3.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 -1.7094 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 0.8692 0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.0307 -2.1669 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0351 -0.6070 2.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 1.2672 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 1.4932 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 2.6086 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 2.2868 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 3.1960 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -0.4151 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 1.6650 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -1.5586 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 1.0875 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -2.3567 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -1.8234 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -3.4197 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -2.8863 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 -3.6845 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 1.2417 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 0.3062 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 1.4794 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -0.3915 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 0.7816 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -0.1540 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -0.8813 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 0.5180 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 2.0731 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 0.5512 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 2.4710 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 3.3151 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 1.6070 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 2.8511 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 4.2164 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 3.2478 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 -0.3186 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.6522 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 0.9814 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 0.1197 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 -4.0409 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -3.0920 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 -4.5120 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 2.2042 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 -1.1198 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 1.0168 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6956 0.0513 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8848 -1.0967 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 26 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 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 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 60257944 > 1.4 > 1 48 80 76 94 66 41 68 50 32 78 31 83 63 88 34 49 61 13 44 40 85 2 79 93 17 89 22 37 97 77 70 55 5 33 15 74 30 95 45 42 65 51 56 46 92 26 91 10 87 14 6 29 21 12 60 96 18 19 75 90 59 35 71 62 69 47 73 72 54 8 27 20 9 57 11 43 82 7 86 28 38 4 67 39 52 64 16 24 36 58 84 3 23 81 53 25 > 35 1 -0.33 10 -0.8 11 0.3 16 0.44 17 0.57 18 -0.14 19 0.29 2 -0.19 20 0.19 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.13 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 0.09 31 0.54 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.37 52 0.37 6 -0.52 7 -0.57 8 -0.66 9 0.91 > 10 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 5 11 12 13 14 15 rings 6 18 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0397769800000001 > 91.7061 > 45.754 > 10319926 262 18272092686694418454 11135926 11 15936404525698715344 11331351 85 17677329391232256644 11796584 16 18410857621282741010 12035758 1 18270139958696846697 12166972 35 17604423136872599870 12422481 6 17845951721863356814 12616971 3 17022910042724128476 12633046 712 16806182084500262961 12643181 29 18339638941684580954 12788726 201 18121227742643051845 13583140 156 17203039793981007032 13726171 33 18050323454546198484 14844126 61 18341607153107651515 14866123 147 18408604786429696283 15021287 119 16732987504939083004 15131766 46 15649057168452150269 17492 89 18265331905052588432 1813 80 18123200266540211919 18603816 31 17385715868892664474 19301679 30 18195536020046430611 21133410 52 15968756916432514620 22182313 1 17846234266444608709 23559900 14 18199770062977538628 23572383 38 17846499210155571644 32027 91 17629780989071648142 3383291 50 18343017792583067795 4015057 19 17774140392956016849 4073 2 18343013394446697944 4098825 35 8286209396307105760 4403749 210 17845073212926858128 44062 13 18408603668967890305 44880168 125 17823966837148554626 484985 159 18335408093739396399 497634 4 15719688661775765633 5080951 261 18265025034044987356 5081480 168 14707212115101379630 508706 21 18201727253503711565 5104073 3 18341894134264344408 513202 73 18263648519187576699 559249 180 18334852797280163169 6712543 237 18194095479741786722 9981440 41 18131068195792360559 > 588.85 15.53 4.05 2.01 21.56 1.6 0.66 2.42 -5.11 -8.82 -0.06 1.47 0.55 -0.02 > 1246.704 > 331.5 > 2 5 10 $$$$