@MOLECULE 50387590 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.5290 0.7382 1.2850 O.2 1 noname -0.2728 2 C1 1.8230 0.9680 0.2794 C.2 1 noname 0.1091 3 N1 1.5721 -0.0593 -0.5955 N.3 1 noname -0.0988 4 C2 1.3122 2.2885 0.0903 C.2 1 noname 0.0489 5 C3 0.8164 0.1914 -1.7179 C.2 1 noname 0.0542 6 C4 2.0488 -1.3843 -0.2965 C.3 1 noname 0.0240 7 C5 1.6004 3.3613 1.0247 C.2 1 noname -0.0163 8 C6 0.5027 2.4978 -1.0645 C.2 1 noname 0.0143 9 N2 0.5731 -0.7859 -2.6389 N.2 1 noname -0.2263 10 C7 0.2580 1.4806 -1.9759 C.2 1 noname -0.0026 11 C8 1.0516 -2.1631 0.5562 C.3 1 noname -0.0366 12 C9 3.4285 -1.6316 0.3455 C.3 1 noname -0.0366 13 C10 1.0776 4.6882 0.8439 C.2 1 noname 0.0274 14 C11 2.4242 3.1835 2.1956 C.2 1 noname -0.0084 15 C12 -0.1399 -0.5647 -3.7664 C.2 1 noname 0.0829 16 C13 -0.4899 1.7336 -3.1347 C.2 1 noname 0.0257 17 C14 1.8203 -3.4551 0.7950 C.3 1 noname -0.0517 18 C15 3.2967 -3.0478 0.9089 C.3 1 noname -0.0517 19 N3 1.3695 5.6694 1.7453 N.2 1 noname -0.2207 20 C16 2.7404 4.1800 3.1415 C.2 1 noname 0.0102 21 N4 -0.6473 0.6830 -3.9871 N.2 1 noname -0.2493 22 N5 -0.3443 -1.5513 -4.6499 N.3 1 noname -0.0801 23 C17 -1.0660 3.0463 -3.4113 C.3 1 noname 0.0386 24 C18 2.1617 5.4470 2.8495 C.2 1 noname 0.0666 25 O2 2.3996 6.4752 3.6913 O.3 1 noname -0.2437 26 C19 1.3984 6.5042 4.6979 C.3 1 noname 0.0440 27 H1 2.1320 -1.6479 -1.3509 H 1 noname 0.0477 28 H2 0.0540 3.4722 -1.2579 H 1 noname 0.0639 29 H3 0.9343 -1.6489 1.5101 H 1 noname 0.0283 30 H4 0.1760 -2.3889 -0.0525 H 1 noname 0.0283 31 H5 4.1754 -1.6525 -0.4481 H 1 noname 0.0283 32 H6 3.5430 -0.9444 1.1838 H 1 noname 0.0283 33 H7 0.4424 4.9577 0.0001 H 1 noname 0.0846 34 H8 2.8501 2.1980 2.3843 H 1 noname 0.0631 35 H9 1.5088 -3.8459 1.7637 H 1 noname 0.0267 36 H10 1.7139 -4.0683 -0.0999 H 1 noname 0.0267 37 H11 3.8657 -3.7079 0.2543 H 1 noname 0.0267 38 H12 3.5363 -2.9943 1.9709 H 1 noname 0.0267 39 H13 3.3692 3.9901 4.0114 H 1 noname 0.0667 40 H14 -1.2779 -1.7456 -4.9829 H 1 noname 0.1273 41 H15 0.4351 -2.1005 -4.9829 H 1 noname 0.1273 42 H16 -1.2877 3.5513 -2.4711 H 1 noname 0.0296 43 H17 -0.3553 3.6415 -3.9847 H 1 noname 0.0296 44 H18 -1.9852 2.9261 -3.9847 H 1 noname 0.0296 45 H19 1.1274 5.4842 4.9703 H 1 noname 0.0535 46 H20 1.7806 7.0254 5.5756 H 1 noname 0.0535 47 H21 0.5186 7.0254 4.3203 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 2 13 7 14 1 14 8 10 1 15 9 15 1 16 10 16 2 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 2 21 15 21 2 22 15 22 1 23 16 23 1 24 16 21 1 25 17 18 1 26 19 24 2 27 20 24 1 28 24 25 1 29 25 26 1 30 6 27 1 31 8 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 20 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1