@MOLECULE 72941689 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.3094 -0.5548 -2.1847 O.2 1 noname -0.2883 2 O2 1.0877 0.9210 -4.2983 O.3 1 noname -0.2138 3 O3 2.0843 1.1785 -6.2449 O.2 1 noname -0.2493 4 O4 1.3428 -6.0988 -0.3374 O.3 1 noname -0.2024 5 O5 0.9841 -4.0994 0.7352 O.2 1 noname -0.2478 6 N1 3.0059 -1.4193 -4.1512 N.3 1 noname -0.0531 7 N2 0.7299 -3.0892 -2.0780 N.3 1 noname -0.2949 8 C1 4.5931 -1.7714 -5.8163 C.3 1 noname -0.0232 9 C2 3.2450 -2.3235 -5.2705 C.3 1 noname 0.0209 10 C3 4.4874 -0.2480 -5.6563 C.3 1 noname -0.0231 11 C4 3.3527 -0.0653 -4.6094 C.3 1 noname 0.1034 12 C5 4.8280 -2.2521 -7.2777 C.3 1 noname -0.0488 13 C6 3.3289 -3.8843 -5.1837 C.3 1 noname -0.0367 14 C7 4.9315 -3.8059 -7.3130 C.3 1 noname -0.0529 15 C8 3.9194 -4.6106 -6.4281 C.3 1 noname -0.0518 16 C9 2.5328 -1.6109 -2.8240 C.2 1 noname 0.0551 17 C10 2.1552 0.6892 -5.0947 C.2 1 noname 0.1441 18 C11 2.2006 -2.8179 -1.9873 C.3 1 noname 0.0794 19 C12 3.2171 -3.9652 -2.0967 C.3 1 noname -0.0412 20 C13 0.1371 -4.3341 -1.5019 C.3 1 noname 0.0945 21 C14 -1.3949 -4.2019 -1.2445 C.3 1 noname -0.0284 22 C15 0.8132 -4.8320 -0.2709 C.2 1 noname 0.1489 23 C16 -2.2525 -3.9811 -2.5121 C.3 1 noname -0.0541 24 C17 -3.7643 -3.9514 -2.2333 C.3 1 noname -0.0653 25 C18 2.4223 -6.6421 0.4264 C.3 1 noname 0.0536 26 C19 3.4539 -7.2248 -0.5489 C.3 1 noname -0.0409 27 H1 5.4254 -2.1161 -5.1804 H 1 noname 0.0319 28 H2 2.4423 -2.1086 -5.9904 H 1 noname 0.0475 29 H3 4.2582 0.2328 -6.6078 H 1 noname 0.0291 30 H4 5.4346 0.1577 -5.2909 H 1 noname 0.0291 31 H5 3.7792 0.5292 -3.7905 H 1 noname 0.0580 32 H6 4.0125 -1.9016 -7.9264 H 1 noname 0.0270 33 H7 5.7609 -1.8277 -7.6682 H 1 noname 0.0270 34 H8 2.3243 -4.2933 -5.0377 H 1 noname 0.0283 35 H9 3.9898 -4.1146 -4.3481 H 1 noname 0.0283 36 H10 4.8662 -4.1510 -8.3449 H 1 noname 0.0267 37 H11 5.9127 -4.0325 -6.8960 H 1 noname 0.0267 38 H12 3.1062 -4.9815 -7.0521 H 1 noname 0.0267 39 H13 4.4084 -5.5250 -6.0922 H 1 noname 0.0267 40 H14 2.3507 -2.5262 -0.9430 H 1 noname 0.0559 41 H15 0.4230 -2.9825 -3.0470 H 1 noname 0.1237 42 H16 4.2271 -3.5656 -2.0069 H 1 noname 0.0251 43 H17 3.0391 -4.6857 -1.2984 H 1 noname 0.0251 44 H18 3.1059 -4.4583 -3.0625 H 1 noname 0.0251 45 H19 0.3381 1.4547 -4.6348 H 1 noname 0.2213 46 H20 0.2897 -5.0915 -2.2782 H 1 noname 0.0574 47 H21 -1.7516 -5.0845 -0.7136 H 1 noname 0.0288 48 H22 -1.5725 -3.3862 -0.5436 H 1 noname 0.0288 49 H23 -2.0326 -4.7620 -3.2401 H 1 noname 0.0264 50 H24 -1.9449 -3.0410 -2.9700 H 1 noname 0.0264 51 H25 -4.3030 -3.7930 -3.1675 H 1 noname 0.0230 52 H26 -4.0713 -4.9001 -1.7932 H 1 noname 0.0230 53 H27 -3.9903 -3.1399 -1.5415 H 1 noname 0.0230 54 H28 2.0466 -7.4343 1.0740 H 1 noname 0.0570 55 H29 2.8580 -5.8668 1.0566 H 1 noname 0.0570 56 H30 4.2878 -7.6456 0.0129 H 1 noname 0.0254 57 H31 2.9870 -8.0074 -1.1469 H 1 noname 0.0254 58 H32 3.8196 -6.4353 -1.2055 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 27 1 18 9 13 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 18 1 37 18 19 1 38 18 40 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 22 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 26 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1