@MOLECULE 125286 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.7861 -3.0502 5.2634 O.3 1 noname -0.2487 2 C1 3.2369 -4.0824 4.5885 C.2 1 noname 0.0324 3 C2 5.1894 -3.2428 5.3630 C.3 1 noname 0.0440 4 N1 2.8068 -5.1911 5.2748 N.2 1 noname -0.2277 5 C3 3.1090 -4.0102 3.1662 C.2 1 noname 0.0027 6 C4 2.2463 -6.3005 4.6782 C.2 1 noname 0.0075 7 C5 2.5317 -5.1489 2.5371 C.2 1 noname -0.0267 8 C6 2.0996 -6.3150 3.2567 C.2 1 noname -0.0102 9 N2 1.5714 -7.4382 2.6525 N.3 1 noname 0.0061 10 C7 1.2919 -7.4853 1.3183 C.2 1 noname 0.0208 11 N3 2.3270 -7.8847 0.5203 N.2 1 noname -0.2520 12 C8 0.1430 -6.8143 0.8011 C.2 1 noname 0.0006 13 C9 2.3574 -7.6179 -0.8220 C.2 1 noname -0.0024 14 C10 -0.9365 -6.2705 1.5627 C.2 1 noname 0.0643 15 C11 0.1630 -6.5931 -0.5945 C.2 1 noname -0.0188 16 C12 1.2631 -6.9162 -1.4129 C.2 1 noname -0.0178 17 N4 -1.2691 -6.8626 2.7640 N.2 1 noname -0.2499 18 C13 -1.7081 -5.1384 1.1782 C.2 1 noname 0.0375 19 N5 1.2019 -6.5455 -2.7227 N.3 1 noname -0.1284 20 C14 -2.3076 -6.4706 3.5530 C.2 1 noname 0.0551 21 N6 -1.6644 -4.2923 0.1304 N.2 1 noname -0.2203 22 C15 -2.7746 -4.7640 1.9760 C.2 1 noname 0.1149 23 C16 2.0374 -5.5216 -3.2489 C.3 1 noname 0.0293 24 C17 0.2053 -7.0164 -3.6414 C.3 1 noname 0.0057 25 N7 -3.0780 -5.4203 3.1338 N.2 1 noname -0.2290 26 C18 -2.5912 -7.1527 4.8124 C.3 1 noname 0.0663 27 C19 -2.7047 -3.4479 0.2700 C.2 1 noname -0.0476 28 N8 -3.3940 -3.7280 1.3964 N.3 1 noname 0.0020 29 C20 1.7181 -5.4612 -4.7363 C.3 1 noname 0.0684 30 C21 0.3494 -6.1323 -4.8806 C.3 1 noname -0.0125 31 O2 2.7293 -6.1723 -5.4331 O.3 1 noname -0.3916 32 H1 5.4771 -3.2823 6.4136 H 1 noname 0.0535 33 H2 5.4632 -4.1787 4.8759 H 1 noname 0.0535 34 H3 5.7052 -2.4153 4.8759 H 1 noname 0.0535 35 H4 3.4323 -3.1395 2.5958 H 1 noname 0.0667 36 H5 1.9314 -7.1339 5.3062 H 1 noname 0.0857 37 H6 2.4151 -5.1267 1.4536 H 1 noname 0.0641 38 H7 1.3816 -8.2592 3.2093 H 1 noname 0.1358 39 H8 3.2202 -7.9515 -1.3985 H 1 noname 0.0857 40 H9 -0.7155 -6.1505 -1.0640 H 1 noname 0.0648 41 H10 1.7156 -4.5894 -2.7847 H 1 noname 0.0461 42 H11 3.0644 -5.8654 -3.1260 H 1 noname 0.0461 43 H12 0.4825 -8.0365 -3.9072 H 1 noname 0.0435 44 H13 -0.7626 -6.8168 -3.1817 H 1 noname 0.0435 45 H14 -2.5563 -8.2311 4.6574 H 1 noname 0.0312 46 H15 -1.8463 -6.8681 5.5555 H 1 noname 0.0312 47 H16 -3.5828 -6.8681 5.1644 H 1 noname 0.0312 48 H17 -2.9537 -2.6503 -0.4299 H 1 noname 0.1013 49 H18 -4.2164 -3.2530 1.7401 H 1 noname 0.1552 50 H19 1.7446 -4.4668 -5.1818 H 1 noname 0.0614 51 H20 0.3912 -6.7870 -5.7511 H 1 noname 0.0306 52 H21 -0.4101 -5.3527 -4.8209 H 1 noname 0.0306 53 H22 3.3209 -6.5883 -4.8018 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 2 29 22 28 1 30 22 25 1 31 29 23 1 32 24 30 1 33 27 28 1 34 29 31 1 35 29 30 1 36 3 32 1 37 3 33 1 38 3 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 9 38 1 43 13 39 1 44 15 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1