@MOLECULE 72710692 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.4583 -2.0944 3.1888 O.3 1 noname -0.2093 2 O2 -0.2407 -0.8018 3.8165 O.2 1 noname -0.2572 3 N1 -0.9473 -2.0353 -1.9796 N.3 1 noname -0.2950 4 N2 -1.6364 0.4516 1.8740 N.3 1 noname -0.0312 5 C1 -1.8013 -0.5936 -0.2100 C.3 1 noname 0.0493 6 C2 -1.8763 -2.0453 -0.8026 C.3 1 noname 0.0257 7 C3 -1.1152 0.2722 -1.2871 C.3 1 noname -0.0239 8 C4 -1.5020 -3.1461 0.2602 C.3 1 noname -0.0253 9 C5 -0.0475 -2.7029 0.7087 C.3 1 noname 0.0149 10 C6 -1.1050 -0.4935 1.0987 C.2 1 noname -0.0466 11 C7 -0.8345 -0.6520 -2.4703 C.3 1 noname 0.0002 12 C8 -3.0672 0.0474 0.1968 C.2 1 noname -0.0497 13 C9 0.4211 -2.5898 -1.8344 C.3 1 noname 0.0203 14 C10 -0.2482 -1.4726 1.5510 C.2 1 noname 0.0752 15 C11 0.9159 -2.5747 -0.4536 C.2 1 noname -0.0644 16 C12 -2.8894 0.6566 1.4388 C.2 1 noname -0.0244 17 C13 -4.3313 0.0848 -0.4409 C.2 1 noname -0.0553 18 C14 0.2776 -1.4535 2.8867 C.2 1 noname 0.1060 19 C15 2.2716 -2.4651 -0.3929 C.2 1 noname -0.0746 20 C16 -3.9637 1.2636 2.1142 C.2 1 noname -0.0590 21 C17 -5.4242 0.6648 0.2426 C.2 1 noname -0.0835 22 C18 -5.2433 1.2408 1.5187 C.2 1 noname -0.0629 23 C19 3.0438 -2.3627 0.7998 C.3 1 noname -0.0466 24 C20 1.5726 -3.2795 3.9713 C.3 1 noname 0.0457 25 H1 -2.8645 -2.2473 -1.2268 H 1 noname 0.0480 26 H2 -1.7921 1.0673 -1.5997 H 1 noname 0.0293 27 H3 -0.2022 0.6919 -0.8647 H 1 noname 0.0293 28 H4 -2.1812 -3.0766 1.1099 H 1 noname 0.0292 29 H5 -1.5282 -4.1300 -0.2082 H 1 noname 0.0292 30 H6 0.2874 -3.5149 1.3854 H 1 noname 0.0402 31 H7 -1.5777 -0.4810 -3.2491 H 1 noname 0.0431 32 H8 0.1527 -0.4450 -2.8834 H 1 noname 0.0431 33 H9 0.4420 -3.6104 -2.2167 H 1 noname 0.0478 34 H10 1.1345 -2.0520 -2.4587 H 1 noname 0.0478 35 H11 -1.6599 0.1409 2.7926 H 1 noname 0.1339 36 H12 -4.4767 -0.3315 -1.3661 H 1 noname 0.0626 37 H13 2.8476 -2.4428 -1.2116 H 1 noname 0.0573 38 H14 -3.8247 1.6630 3.0419 H 1 noname 0.0639 39 H15 -6.3620 0.6521 -0.1793 H 1 noname 0.0622 40 H16 -6.0444 1.6258 2.0290 H 1 noname 0.0623 41 H17 3.6003 -1.4255 0.7931 H 1 noname 0.0273 42 H18 2.3811 -2.3855 1.6649 H 1 noname 0.0273 43 H19 3.7410 -3.1988 0.8542 H 1 noname 0.0273 44 H20 2.6220 -3.5641 4.0485 H 1 noname 0.0536 45 H21 1.0119 -4.0843 3.4959 H 1 noname 0.0536 46 H22 1.1714 -3.0968 4.9681 H 1 noname 0.0536 @BOND 1 1 18 1 2 1 24 1 3 2 18 2 4 3 6 1 5 3 11 1 6 3 13 1 7 4 10 1 8 4 16 1 9 4 35 1 10 5 6 1 11 5 7 1 12 5 10 1 13 5 12 1 14 6 8 1 15 6 25 1 16 7 11 1 17 7 26 1 18 7 27 1 19 8 9 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 15 1 24 9 30 1 25 10 14 2 26 11 31 1 27 11 32 1 28 12 16 1 29 12 17 2 30 13 15 1 31 13 33 1 32 13 34 1 33 14 18 1 34 15 19 2 35 16 20 2 36 17 21 1 37 17 36 1 38 19 23 1 39 19 37 1 40 20 22 1 41 20 38 1 42 21 22 2 43 21 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 24 46 1 @SUBSTRUCTURE 1 noname 1