60188808 -OEChem-04242403503D 54 57 0 1 0 0 0 0 0999 V2000 4.1291 -2.0991 -0.5982 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 2.2486 1.7678 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0979 0.2589 -2.2713 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -1.8121 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -2.2587 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -3.0259 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 3.3243 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -0.6950 1.2920 N 0 0 2 0 0 0 0 0 0 0 0 0 2.5299 -2.0082 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -1.7213 0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4747 -2.3132 1.0887 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2075 -1.6371 2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 -1.1561 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.5636 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -1.5644 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2230 -0.5692 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -1.0158 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 0.3757 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 1.7539 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -0.1292 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 0.7438 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 2.6270 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -0.4787 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 2.1220 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 0.5408 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -0.2202 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 1.8187 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 1.0578 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 2.0773 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 4.3193 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -2.4374 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -3.4075 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -2.3103 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.1613 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -0.4052 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -1.9675 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -0.2848 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 0.3518 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -2.5172 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 -0.1556 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -1.5288 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -0.1030 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -0.7850 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -2.2980 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 -1.2004 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 3.6999 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 2.8014 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 0.3613 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 -0.9972 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 2.5637 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 1.2538 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 5.2483 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 4.5166 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 4.0659 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 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 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 60188808 > 1.4 > 1 50 56 48 87 11 49 82 22 34 67 85 83 41 30 53 68 20 75 69 73 14 8 23 84 15 90 55 32 5 42 72 37 74 88 63 24 38 91 28 27 12 47 26 57 59 40 36 31 60 70 43 78 29 10 80 17 13 58 51 52 39 6 16 25 66 44 7 45 2 46 86 61 54 77 35 21 3 71 81 62 64 18 65 79 89 19 4 76 9 33 > 36 1 1.45 10 0.21 11 0.26 12 0.21 15 0.28 16 0.41 17 0.36 18 -0.14 19 0.19 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.19 30 0.28 4 -0.54 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.36 8 -0.69 9 -0.91 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 4 8 10 11 12 rings 6 18 19 20 21 22 24 rings 6 23 25 26 27 28 29 rings 6 4 10 11 13 14 15 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396688800000001 > 67.7982 > 51.301 > 10554248 39 17703517592677226102 11089746 13 18339928091177551218 11386260 185 18272091544517818406 12422481 6 15502374500155388611 13878862 14 18339913849619249406 13941219 33 8070022277507643487 14251764 30 9871459924842479715 14347332 77 10807942539335222366 14556957 393 17131838608122059353 14739800 52 17968652701486062867 14951699 99 18188783854567776420 15082195 135 17846211176732190450 15183329 4 17418089910366490835 16708801 149 18058180435789085504 20058555 10 18411139164225216696 20398071 356 9223239550125690348 20691028 202 18270694047801050897 21033648 29 18040723558652071275 21599406 157 15626230082783265893 21859007 373 17241313686421967997 22122407 14 18412833494795514448 23559900 14 17895492366443613894 23569914 2 17900220282900467533 249057 25 17489309612009307282 2748736 6 18409726261713296905 2838139 119 18265899051790236531 373842 8 18408606954845472084 46194498 28 11743835851205533658 5104073 3 17967814968247399058 513202 73 9511468827298420411 60123966 16 18201167564047971254 6371380 46 18114471042022968154 6608658 132 16702311139039980873 6898599 12 18059010712917381663 7237137 82 16916778622107086743 7918774 8 10952041252280358747 999808 66 8502383225807327992 > 573.25 20.61 3.9 1.74 0.23 2.77 0.08 16.92 -2.62 5.5 0.17 -1.5 -0.31 1.73 > 1212.508 > 324.5 > 2 5 10 $$$$