@MOLECULE 50315455 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.6092 -1.6222 -0.4782 O.2 1 noname -0.2792 2 C1 1.1946 -0.4430 -0.4719 C.2 1 noname 0.1082 3 C2 0.1832 0.2093 0.3387 C.2 1 noname 0.0287 4 C3 1.5704 0.6997 -1.2684 C.2 1 noname 0.0598 5 C4 -0.5638 -0.3091 1.4333 C.2 1 noname 0.0574 6 C5 -0.0018 1.5244 -0.1352 C.2 1 noname 0.0608 7 O2 0.8257 1.8143 -1.1524 O.3 1 noname -0.1810 8 C6 2.6551 0.6449 -2.0490 C.2 1 noname 0.0246 9 O3 -0.3669 -1.5606 1.8999 O.3 1 noname -0.2747 10 C7 -1.5336 0.5665 2.0121 C.2 1 noname 0.0003 11 C8 -0.9708 2.4040 0.4249 C.2 1 noname 0.0030 12 C9 3.2765 1.6809 -2.7286 C.2 1 noname -0.0361 13 C10 -1.7384 1.8932 1.5129 C.2 1 noname 0.0353 14 C11 4.3362 1.5862 -3.6209 C.2 1 noname -0.0214 15 C12 3.0880 3.0386 -2.4894 C.2 1 noname -0.0905 16 O4 -2.6777 2.6767 2.0843 O.3 1 noname -0.2805 17 C13 4.7950 2.9030 -3.8833 C.2 1 noname -0.0976 18 C14 4.9802 0.4370 -4.1759 C.2 1 noname -0.0033 19 N1 4.0178 3.7410 -3.1655 N.3 1 noname -0.0638 20 C15 2.0475 3.6112 -1.6403 C.3 1 noname 0.0108 21 C16 5.9300 3.1472 -4.7245 C.2 1 noname -0.0334 22 C17 6.1124 0.6780 -5.0079 C.2 1 noname 0.0096 23 C18 4.1337 5.1540 -3.0209 C.3 1 noname -0.0602 24 C19 6.5790 2.0047 -5.2740 C.2 1 noname -0.0157 25 O5 6.7602 -0.3707 -5.5582 O.3 1 noname -0.2765 26 C20 3.1188 5.7805 -3.9649 C.3 1 noname -0.0241 27 C21 7.7884 -0.8055 -4.6806 C.3 1 noname 0.0423 28 C22 3.3268 7.2818 -4.1322 C.3 1 noname -0.0001 29 N2 2.5653 7.7465 -5.3159 N.3 1 noname -0.2986 30 C23 2.3802 9.2305 -5.1807 C.3 1 noname 0.0219 31 C24 3.0677 7.2186 -6.6447 C.3 1 noname 0.0219 32 C25 2.4826 10.0617 -6.5083 C.3 1 noname 0.0595 33 C26 3.9912 8.1966 -7.4226 C.3 1 noname 0.0595 34 O6 3.4322 9.5550 -7.5028 O.3 1 noname -0.3786 35 H1 3.0798 -0.3547 -2.1415 H 1 noname 0.0658 36 H2 -0.3688 -1.5482 2.8598 H 1 noname 0.2182 37 H3 -2.1306 0.2144 2.8533 H 1 noname 0.0677 38 H4 -1.1171 3.4138 0.0415 H 1 noname 0.0678 39 H5 -2.6062 2.6170 3.0398 H 1 noname 0.2181 40 H6 4.6253 -0.5737 -3.9745 H 1 noname 0.0657 41 H7 2.3121 3.4656 -0.5930 H 1 noname 0.0293 42 H8 1.9558 4.6775 -1.8470 H 1 noname 0.0293 43 H9 1.0976 3.1181 -1.8470 H 1 noname 0.0293 44 H10 6.2836 4.1562 -4.9367 H 1 noname 0.0643 45 H11 3.8364 5.3811 -1.9972 H 1 noname 0.0473 46 H12 5.1332 5.4150 -3.3689 H 1 noname 0.0473 47 H13 7.4513 2.1487 -5.9116 H 1 noname 0.0650 48 H14 3.3031 5.3375 -4.9436 H 1 noname 0.0296 49 H15 2.1469 5.6600 -3.4864 H 1 noname 0.0296 50 H16 7.4665 -0.6693 -3.6482 H 1 noname 0.0535 51 H17 7.9974 -1.8601 -4.8600 H 1 noname 0.0535 52 H18 8.6906 -0.2206 -4.8600 H 1 noname 0.0535 53 H19 2.8786 7.7705 -3.2671 H 1 noname 0.0431 54 H20 4.3803 7.4404 -4.3627 H 1 noname 0.0431 55 H21 1.3557 9.3458 -4.8270 H 1 noname 0.0454 56 H22 3.2124 9.5524 -4.5545 H 1 noname 0.0454 57 H23 3.6833 6.3547 -6.3941 H 1 noname 0.0454 58 H24 2.1751 7.0924 -7.2574 H 1 noname 0.0454 59 H25 1.5147 9.9846 -7.0035 H 1 noname 0.0579 60 H26 2.8799 11.0399 -6.2375 H 1 noname 0.0579 61 H27 4.9089 8.3007 -6.8436 H 1 noname 0.0579 62 H28 4.0343 7.8458 -8.4537 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 8 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 16 39 1 44 18 40 1 45 20 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1