@MOLECULE 56605215 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9946 -1.2533 -1.2198 O.3 1 noname -0.2190 2 O2 -4.0753 -1.6625 0.9650 O.2 1 noname -0.2596 3 O3 6.0709 -4.1223 -3.0251 O.3 1 noname -0.2187 4 O4 6.4390 -5.4678 -1.1430 O.2 1 noname -0.2591 5 N1 1.1413 -0.1066 -1.6351 N.3 1 noname -0.0094 6 N2 1.7778 0.7248 0.3280 N.2 1 noname -0.2382 7 C1 0.1321 -0.2867 -0.7578 C.2 1 noname -0.0474 8 C2 2.1313 0.5430 -0.9533 C.2 1 noname -0.0395 9 C3 1.1197 -0.5113 -3.0175 C.3 1 noname -0.0081 10 C4 0.5274 0.2538 0.4622 C.2 1 noname 0.0128 11 C5 3.4189 1.1055 -1.4104 C.3 1 noname 0.0494 12 C6 -0.3435 0.3070 1.5661 C.2 1 noname 0.0058 13 C7 1.6489 -1.8831 -3.1215 C.2 1 noname -0.0423 14 C8 -1.1542 -0.8464 -0.9046 C.2 1 noname 0.0026 15 C9 3.1594 2.1774 -2.4708 C.3 1 noname -0.0493 16 C10 -2.0755 -0.7743 0.1657 C.2 1 noname 0.0054 17 C11 -1.6586 -0.1922 1.3936 C.2 1 noname -0.0016 18 C12 0.8635 -2.9455 -3.6095 C.2 1 noname -0.0529 19 C13 2.9127 -2.1648 -2.5710 C.2 1 noname -0.0529 20 C14 0.0821 0.9074 2.8417 C.3 1 noname 0.0132 21 C15 4.4927 2.7599 -2.9441 C.3 1 noname -0.0650 22 C16 2.6857 -4.5632 -3.0499 C.2 1 noname -0.0452 23 C17 1.4103 -4.2452 -3.6228 C.2 1 noname -0.0413 24 C18 3.2867 -3.4863 -2.3514 C.2 1 noname -0.0413 25 C19 3.3707 -5.8581 -3.1183 C.2 1 noname 0.0116 26 C20 -3.3999 -1.2472 -0.0024 C.2 1 noname 0.0853 27 C21 4.7338 -6.1423 -2.7075 C.2 1 noname 0.0052 28 C22 2.6189 -6.9676 -3.6528 C.2 1 noname -0.0335 29 C23 5.1988 -7.4775 -2.7467 C.2 1 noname -0.0036 30 C24 3.1139 -8.2626 -3.7155 C.2 1 noname -0.0331 31 C25 4.4067 -8.5235 -3.2543 C.2 1 noname -0.0462 32 C26 5.8139 -5.2459 -2.2025 C.2 1 noname 0.0868 33 H1 0.0945 -0.4884 -3.3868 H 1 noname 0.0523 34 H2 1.8322 0.1311 -3.5350 H 1 noname 0.0523 35 H3 3.9418 1.5508 -0.5639 H 1 noname 0.0345 36 H4 4.0307 0.3115 -1.8385 H 1 noname 0.0345 37 H5 -1.4174 -1.2801 -1.7916 H 1 noname 0.0651 38 H6 2.5476 2.9715 -2.0427 H 1 noname 0.0268 39 H7 2.6366 1.7322 -3.3172 H 1 noname 0.0268 40 H8 -2.3365 -0.1140 2.1572 H 1 noname 0.0634 41 H9 -0.0994 -2.8177 -3.9159 H 1 noname 0.0626 42 H10 3.5724 -1.4595 -2.2558 H 1 noname 0.0626 43 H11 0.3496 1.9517 2.6804 H 1 noname 0.0280 44 H12 -0.7344 0.8485 3.5613 H 1 noname 0.0280 45 H13 0.9461 0.3664 3.2275 H 1 noname 0.0280 46 H14 4.3079 3.5236 -3.6996 H 1 noname 0.0230 47 H15 5.0156 3.2052 -2.0977 H 1 noname 0.0230 48 H16 5.1045 1.9659 -3.3722 H 1 noname 0.0230 49 H17 0.7982 -4.9508 -4.0303 H 1 noname 0.0629 50 H18 4.0236 -3.5896 -1.6501 H 1 noname 0.0629 51 H19 1.6555 -6.8888 -4.0095 H 1 noname 0.0629 52 H20 6.1327 -7.7487 -2.4103 H 1 noname 0.0631 53 H21 2.5413 -9.0211 -4.0963 H 1 noname 0.0622 54 H22 4.7785 -9.4727 -3.2835 H 1 noname 0.0622 55 H23 -4.6772 -1.9248 -1.4283 H 1 noname 0.2216 56 H24 6.9712 -3.7367 -3.0606 H 1 noname 0.2216 @BOND 1 1 26 1 2 1 55 1 3 2 26 2 4 3 32 1 5 3 56 1 6 4 32 2 7 5 7 1 8 5 8 1 9 5 9 1 10 6 8 2 11 6 10 1 12 7 10 2 13 7 14 1 14 8 11 1 15 9 13 1 16 9 33 1 17 9 34 1 18 10 12 1 19 11 15 1 20 11 35 1 21 11 36 1 22 12 17 2 23 12 20 1 24 13 18 2 25 13 19 1 26 14 16 2 27 14 37 1 28 15 21 1 29 15 38 1 30 15 39 1 31 16 17 1 32 16 26 1 33 17 40 1 34 18 23 1 35 18 41 1 36 19 24 2 37 19 42 1 38 20 43 1 39 20 44 1 40 20 45 1 41 21 46 1 42 21 47 1 43 21 48 1 44 22 23 2 45 22 24 1 46 22 25 1 47 23 49 1 48 24 50 1 49 25 27 1 50 25 28 2 51 27 29 2 52 27 32 1 53 28 30 1 54 28 51 1 55 29 31 1 56 29 52 1 57 30 31 2 58 30 53 1 59 31 54 1 @SUBSTRUCTURE 1 noname 1