@MOLECULE 118796466 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3431 1.7490 1.0417 O.2 1 noname -0.2966 2 N1 1.4722 0.0404 0.0421 N.3 1 noname -0.0560 3 C1 0.1255 0.0255 0.1402 C.2 1 noname -0.0708 4 C2 2.3133 -1.1100 -0.0662 C.3 1 noname -0.0581 5 C3 1.8538 1.3379 0.0953 C.2 1 noname -0.0771 6 C4 -0.3500 1.3364 0.2449 C.2 1 noname -0.0141 7 C5 0.7368 2.1778 0.1984 C.2 1 noname -0.0172 8 C6 2.5081 -1.4622 -1.5423 C.3 1 noname -0.0370 9 C7 3.4085 -2.6937 -1.6582 C.3 1 noname -0.0520 10 C8 -1.7196 1.6095 0.3692 C.2 1 noname -0.0029 11 C9 -0.7675 -1.0544 0.1759 C.2 1 noname -0.0312 12 C10 3.1345 1.9084 0.0670 C.2 1 noname -0.0336 13 C11 -2.6248 0.5169 0.3956 C.2 1 noname -0.0113 14 C12 0.8471 3.5857 0.2522 C.2 1 noname -0.0339 15 C13 3.6033 -3.0459 -3.1343 C.3 1 noname -0.0561 16 C14 -2.1250 -0.8065 0.4218 C.2 1 noname -0.0162 17 C15 3.2722 3.3041 0.0902 C.2 1 noname -0.0473 18 C16 2.1386 4.1382 0.1779 C.2 1 noname -0.0447 19 C17 -4.0104 0.7495 0.3469 C.2 1 noname 0.0643 20 C18 -4.9870 -0.0236 -0.3916 C.2 1 noname -0.0038 21 C19 4.5038 -4.2774 -3.2503 C.3 1 noname -0.0654 22 C20 -6.4159 0.1815 -0.2809 C.2 1 noname -0.0081 23 C21 -7.3329 -0.7317 -0.9451 C.2 1 noname -0.0293 24 C22 -4.5932 -1.0622 -1.2986 C.2 1 noname -0.0149 25 C23 -7.0014 1.2582 0.4612 C.2 1 noname -0.0380 26 C24 -6.8697 -1.8302 -1.6892 C.2 1 noname -0.0294 27 C25 -5.4879 -1.9878 -1.8871 C.2 1 noname -0.0427 28 C26 -8.7423 -0.5568 -0.9463 C.2 1 noname -0.0461 29 C27 -8.4108 1.4410 0.4766 C.2 1 noname -0.0556 30 C28 -9.2692 0.5614 -0.2405 C.2 1 noname -0.0567 31 H1 1.8480 -1.9501 0.4495 H 1 noname 0.0472 32 H2 3.2812 -0.8964 0.3872 H 1 noname 0.0472 33 H3 1.5402 -1.6758 -1.9957 H 1 noname 0.0283 34 H4 2.9733 -0.6221 -2.0579 H 1 noname 0.0283 35 H5 2.9433 -3.5338 -1.1426 H 1 noname 0.0267 36 H6 4.3765 -2.4801 -1.2048 H 1 noname 0.0267 37 H7 -2.0181 2.5897 0.4057 H 1 noname 0.0637 38 H8 -0.4357 -2.0085 0.0299 H 1 noname 0.0642 39 H9 3.9459 1.2979 0.0091 H 1 noname 0.0642 40 H10 0.0153 4.1802 0.3239 H 1 noname 0.0629 41 H11 2.6354 -3.2595 -3.5877 H 1 noname 0.0264 42 H12 4.0686 -2.2058 -3.6500 H 1 noname 0.0264 43 H13 -2.7460 -1.6058 0.5383 H 1 noname 0.0630 44 H14 4.2059 3.7032 0.0298 H 1 noname 0.0623 45 H15 2.2517 5.1549 0.1791 H 1 noname 0.0622 46 H16 4.6426 -4.5283 -4.3019 H 1 noname 0.0230 47 H17 4.0385 -5.1175 -2.7347 H 1 noname 0.0230 48 H18 5.4717 -4.0638 -2.7969 H 1 noname 0.0230 49 H19 -3.6216 -1.2312 -1.5654 H 1 noname 0.0630 50 H20 -6.4022 1.8983 0.9823 H 1 noname 0.0629 51 H21 -7.5280 -2.5041 -2.0804 H 1 noname 0.0629 52 H22 -5.1329 -2.7614 -2.4491 H 1 noname 0.0623 53 H23 -9.3551 -1.2092 -1.4354 H 1 noname 0.0629 54 H24 -8.8123 2.2131 1.0088 H 1 noname 0.0622 55 H25 -10.2744 0.7343 -0.2489 H 1 noname 0.0622 @BOND 1 1 19 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 11 1 7 4 8 1 8 4 31 1 9 4 32 1 10 5 7 1 11 5 12 2 12 6 7 1 13 6 10 1 14 7 14 2 15 8 9 1 16 8 33 1 17 8 34 1 18 9 15 1 19 9 35 1 20 9 36 1 21 10 13 2 22 10 37 1 23 11 16 2 24 11 38 1 25 12 17 1 26 12 39 1 27 13 16 1 28 13 19 1 29 14 18 1 30 14 40 1 31 15 21 1 32 15 41 1 33 15 42 1 34 16 43 1 35 17 18 2 36 17 44 1 37 18 45 1 38 19 20 1 39 20 22 1 40 20 24 2 41 21 46 1 42 21 47 1 43 21 48 1 44 22 23 1 45 22 25 2 46 23 26 1 47 23 28 2 48 24 27 1 49 24 49 1 50 25 29 1 51 25 50 1 52 26 27 2 53 26 51 1 54 27 52 1 55 28 30 1 56 28 53 1 57 29 30 2 58 29 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1