@MOLECULE 125262 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5375 2.4698 -1.5729 O.3 1 noname -0.2487 2 C1 -1.3668 1.5367 -0.6123 C.2 1 noname 0.0325 3 C2 -1.0050 1.9901 -2.7987 C.3 1 noname 0.0440 4 N1 -0.2119 1.5415 0.1528 N.2 1 noname -0.2277 5 C3 -2.3654 0.5652 -0.3959 C.2 1 noname 0.0027 6 C4 0.0646 0.6124 1.1408 C.2 1 noname 0.0076 7 C5 -2.0989 -0.3874 0.6170 C.2 1 noname -0.0266 8 C6 -0.8834 -0.4136 1.3836 C.2 1 noname -0.0102 9 N2 -0.6198 -1.4019 2.3096 N.3 1 noname 0.0099 10 C7 -1.4760 -2.4369 2.5689 C.2 1 noname 0.0448 11 N3 -1.7971 -3.2420 1.4944 N.2 1 noname -0.2525 12 C8 -2.2213 -2.5228 3.7916 C.2 1 noname 0.0004 13 C9 -2.8756 -4.0829 1.4934 C.2 1 noname 0.0001 14 C10 -1.9517 -1.6451 4.8840 C.2 1 noname 0.0642 15 C11 -3.3252 -3.4355 3.7857 C.2 1 noname -0.0181 16 C12 -3.6885 -4.1802 2.6415 C.2 1 noname -0.0413 17 N4 -0.6830 -1.1608 5.0875 N.2 1 noname -0.2502 18 C13 -2.9492 -1.2364 5.8142 C.2 1 noname 0.0371 19 C14 -4.8761 -5.0294 2.6475 C.3 1 noname 0.0088 20 C15 -0.2934 -0.3751 6.1423 C.2 1 noname 0.0550 21 N5 -4.2615 -1.4788 5.9032 N.2 1 noname -0.2203 22 C16 -2.5379 -0.4664 6.8937 C.2 1 noname 0.1148 23 C17 -6.0860 -4.2176 2.1806 C.3 1 noname -0.0612 24 N6 -1.2521 -0.0504 7.0563 N.2 1 noname -0.2293 25 C18 1.0830 0.0918 6.2799 C.3 1 noname 0.0663 26 C19 -4.6620 -0.8894 7.0475 C.2 1 noname -0.0476 27 N7 -3.6270 -0.2762 7.6579 N.3 1 noname 0.0020 28 H1 -1.0071 0.9001 -2.7940 H 1 noname 0.0535 29 H2 -1.6159 2.3510 -3.6262 H 1 noname 0.0535 30 H3 0.0167 2.3510 -2.9170 H 1 noname 0.0535 31 H4 -3.2878 0.5513 -0.9765 H 1 noname 0.0667 32 H5 0.9936 0.6858 1.7062 H 1 noname 0.0857 33 H6 -2.8658 -1.1360 0.8159 H 1 noname 0.0641 34 H7 0.2475 -1.3658 2.8260 H 1 noname 0.1358 35 H8 -3.0832 -4.6643 0.5951 H 1 noname 0.0842 36 H9 -3.9151 -3.5693 4.6925 H 1 noname 0.0634 37 H10 -4.6936 -5.8054 1.9040 H 1 noname 0.0313 38 H11 -5.0446 -5.3018 3.6894 H 1 noname 0.0313 39 H12 -6.6337 -3.8500 3.0483 H 1 noname 0.0234 40 H13 -5.7472 -3.3731 1.5804 H 1 noname 0.0234 41 H14 -6.7390 -4.8512 1.5804 H 1 noname 0.0234 42 H15 1.3339 0.1769 7.3372 H 1 noname 0.0312 43 H16 1.7573 -0.6193 5.8026 H 1 noname 0.0312 44 H17 1.1856 1.0664 5.8026 H 1 noname 0.0312 45 H18 -5.6835 -0.9063 7.4274 H 1 noname 0.1013 46 H19 -3.6613 0.2331 8.5294 H 1 noname 0.1552 @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 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 26 27 1 31 3 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 13 35 1 39 15 36 1 40 19 37 1 41 19 38 1 42 23 39 1 43 23 40 1 44 23 41 1 45 25 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1