@MOLECULE 119350 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.3304 2.7714 1.2275 O.2 1 noname -0.2875 2 C1 1.0451 1.9235 0.3545 C.2 1 noname 0.0530 3 N1 1.9936 1.0744 -0.1625 N.3 1 noname 0.0428 4 C2 -0.2587 1.7925 -0.1450 C.2 1 noname 0.0313 5 C3 1.6695 0.0875 -1.0833 C.2 1 noname -0.0173 6 C4 3.3560 1.3021 0.2543 C.3 1 noname 0.0258 7 C5 -0.5772 0.6718 -0.9995 C.2 1 noname 0.0401 8 C6 -1.1599 2.8534 -0.0358 C.2 1 noname 0.0081 9 N2 0.3925 -0.1515 -1.4503 N.2 1 noname -0.2267 10 C7 4.0726 2.3500 -0.6551 C.3 1 noname -0.0237 11 C8 4.2084 -0.0121 0.4299 C.3 1 noname -0.0237 12 C9 -1.8500 0.4356 -1.5613 C.2 1 noname -0.0025 13 C10 -2.3337 2.8099 -0.8588 C.2 1 noname -0.0240 14 C11 5.4819 2.6669 -0.0988 C.3 1 noname -0.0006 15 C12 5.6370 0.2728 0.9397 C.3 1 noname -0.0006 16 C13 -2.7055 1.5536 -1.4763 C.2 1 noname -0.0184 17 C14 -2.9930 4.0675 -1.2164 C.2 1 noname -0.0205 18 N3 6.2828 1.4490 0.2607 N.3 1 noname -0.3061 19 C15 -4.0843 4.0733 -2.1501 C.2 1 noname 0.0108 20 C16 -2.5413 5.3516 -0.7194 C.2 1 noname -0.0265 21 C17 7.4721 1.8514 1.0096 C.3 1 noname -0.0133 22 C18 -4.6867 5.2958 -2.4791 C.2 1 noname 0.0438 23 C19 -3.1154 6.6031 -1.0303 C.2 1 noname 0.0021 24 N4 -5.7281 5.5448 -3.2809 N.2 1 noname -0.2007 25 C20 -4.2092 6.4909 -1.9187 C.2 1 noname 0.0272 26 C21 -5.9043 6.8785 -3.2222 C.2 1 noname 0.1318 27 O2 -4.9897 7.4663 -2.4001 O.3 1 noname -0.3546 28 N5 -6.8582 7.5437 -3.8879 N.3 1 noname -0.0643 29 H1 2.4493 -0.5246 -1.5365 H 1 noname 0.0979 30 H2 3.1787 1.7263 1.2426 H 1 noname 0.0477 31 H3 -0.9580 3.6720 0.6551 H 1 noname 0.0637 32 H4 4.2228 1.8747 -1.6244 H 1 noname 0.0296 33 H5 3.4977 3.2733 -0.5842 H 1 noname 0.0296 34 H6 3.7246 -0.5923 1.2156 H 1 noname 0.0296 35 H7 4.3295 -0.4380 -0.5661 H 1 noname 0.0296 36 H8 -2.1419 -0.5120 -2.0139 H 1 noname 0.0645 37 H9 6.0331 3.1428 -0.9099 H 1 noname 0.0431 38 H10 5.3297 3.1971 0.8413 H 1 noname 0.0431 39 H11 5.5403 0.5582 1.9872 H 1 noname 0.0431 40 H12 6.2417 -0.5910 0.6637 H 1 noname 0.0431 41 H13 -3.7002 1.4416 -1.9078 H 1 noname 0.0629 42 H14 -4.4533 3.1548 -2.6065 H 1 noname 0.0652 43 H15 -1.6852 5.3787 -0.0452 H 1 noname 0.0630 44 H16 7.2690 1.7827 2.0783 H 1 noname 0.0394 45 H17 8.3023 1.1928 0.7545 H 1 noname 0.0394 46 H18 7.7318 2.8788 0.7545 H 1 noname 0.0394 47 H19 -2.7546 7.5502 -0.6292 H 1 noname 0.0651 48 H20 -6.7173 8.5119 -4.1388 H 1 noname 0.1278 49 H21 -7.7180 7.0769 -4.1388 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 1 12 7 9 1 13 8 13 2 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 1 18 13 16 1 19 14 18 1 20 15 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 2 30 25 27 1 31 26 28 1 32 26 27 1 33 5 29 1 34 6 30 1 35 8 31 1 36 10 32 1 37 10 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 14 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 28 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1