@MOLECULE 58153637 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.3737 1.3367 3.0437 O.2 1 noname -0.2883 2 O2 3.1674 4.5210 -0.4356 O.3 1 noname -0.2138 3 O3 5.2497 5.1486 0.0298 O.2 1 noname -0.2493 4 O4 7.9190 1.7126 2.2002 O.3 1 noname -0.2024 5 O5 6.3874 3.2745 1.6201 O.2 1 noname -0.2478 6 N1 3.8946 3.5017 2.6249 N.3 1 noname -0.0531 7 N2 4.8412 1.9251 -0.0534 N.3 1 noname -0.2949 8 C1 5.1823 5.0436 3.8818 C.3 1 noname -0.0232 9 C2 4.2815 3.7743 4.0170 C.3 1 noname 0.0209 10 C3 4.4579 5.8624 2.8133 C.3 1 noname -0.0231 11 C4 3.7783 4.7809 1.9219 C.3 1 noname 0.1034 12 C5 5.4842 5.7223 5.2561 C.3 1 noname -0.0488 13 C6 5.1009 2.7227 4.8459 C.3 1 noname -0.0367 14 C7 6.2422 4.6795 6.1432 C.3 1 noname -0.0529 15 C8 5.5413 3.2918 6.2251 C.3 1 noname -0.0518 16 C9 3.6260 2.1779 2.1623 C.2 1 noname 0.0551 17 C10 4.1150 4.8288 0.4785 C.2 1 noname 0.1441 18 C11 3.6153 1.6386 0.7437 C.3 1 noname 0.0794 19 C12 3.2574 0.1495 0.5153 C.3 1 noname -0.0412 20 C13 6.2302 1.4259 0.2795 C.3 1 noname 0.0945 21 C14 7.2015 1.8591 -0.8599 C.3 1 noname -0.0284 22 C15 6.8262 2.1191 1.4494 C.2 1 noname 0.1489 23 C16 7.0318 1.2512 -2.2590 C.3 1 noname -0.0541 24 C17 8.1934 1.7345 -3.1349 C.3 1 noname -0.0653 25 C18 8.4593 2.3450 3.3731 C.3 1 noname 0.0536 26 C19 9.0330 3.7384 3.1226 C.3 1 noname -0.0409 27 H1 6.1618 4.8207 3.4499 H 1 noname 0.0319 28 H2 3.3608 4.0041 4.5763 H 1 noname 0.0475 29 H3 3.6921 6.4783 3.2848 H 1 noname 0.0291 30 H4 5.0610 6.5716 2.2464 H 1 noname 0.0291 31 H5 2.7405 5.0920 1.9588 H 1 noname 0.0580 32 H6 4.5467 5.9972 5.7393 H 1 noname 0.0270 33 H7 6.0987 6.6153 5.1411 H 1 noname 0.0270 34 H8 4.4959 1.8288 4.9981 H 1 noname 0.0283 35 H9 5.9984 2.4943 4.2711 H 1 noname 0.0283 36 H10 6.3698 5.0819 7.1482 H 1 noname 0.0267 37 H11 7.2024 4.5072 5.6571 H 1 noname 0.0267 38 H12 4.6751 3.3605 6.8832 H 1 noname 0.0267 39 H13 6.1988 2.5786 6.7223 H 1 noname 0.0267 40 H14 2.7754 2.1020 0.2471 H 1 noname 0.0559 41 H15 4.6492 1.7627 -1.0440 H 1 noname 0.1237 42 H16 2.3619 -0.1004 1.0843 H 1 noname 0.0251 43 H17 3.0734 -0.0214 -0.5454 H 1 noname 0.0251 44 H18 4.0850 -0.4780 0.8462 H 1 noname 0.0251 45 H19 3.3599 4.4869 -1.3996 H 1 noname 0.2213 46 H20 6.2678 0.3301 0.3592 H 1 noname 0.0574 47 H21 7.2115 2.9465 -0.9350 H 1 noname 0.0288 48 H22 8.2065 1.5650 -0.5575 H 1 noname 0.0288 49 H23 6.0882 1.5871 -2.6891 H 1 noname 0.0264 50 H24 7.0339 0.1632 -2.1934 H 1 noname 0.0264 51 H25 8.0932 1.3142 -4.1356 H 1 noname 0.0230 52 H26 8.1753 2.8227 -3.1944 H 1 noname 0.0230 53 H27 9.1376 1.4103 -2.6975 H 1 noname 0.0230 54 H28 7.6893 2.4020 4.1424 H 1 noname 0.0570 55 H29 9.2872 1.7326 3.7304 H 1 noname 0.0570 56 H30 9.4197 4.1454 4.0568 H 1 noname 0.0254 57 H31 8.2485 4.3908 2.7392 H 1 noname 0.0254 58 H32 9.8401 3.6732 2.3929 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