@MOLECULE DB01058 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.5191 1.3531 0.5170 O.2 1 noname -0.2896 2 C1 2.0534 0.1935 0.5511 C.2 1 noname 0.0519 3 N1 0.5849 -0.1200 0.5411 N.3 1 noname -0.0589 4 C2 2.9254 -1.0875 0.6086 C.3 1 noname 0.0799 5 C3 -0.0589 -1.4134 1.0205 C.3 1 noname 0.0556 6 C4 -0.2107 0.8188 -0.2533 C.3 1 noname 0.0106 7 N2 2.2206 -2.2634 1.1891 N.3 1 noname -0.0616 8 C5 -1.4298 -1.1359 1.6012 C.2 1 noname -0.0413 9 C6 0.9512 -2.1231 1.9633 C.3 1 noname 0.0266 10 C7 -1.4676 1.2410 0.5447 C.3 1 noname -0.0142 11 C8 3.0589 -3.4640 1.4443 C.2 1 noname 0.0465 12 C9 -2.0585 0.1495 1.3745 C.2 1 noname -0.0440 13 C10 -2.1220 -2.1302 2.3787 C.2 1 noname -0.0500 14 O2 4.2409 -3.4038 1.8464 O.2 1 noname -0.2936 15 C11 2.3245 -4.7930 1.1633 C.3 1 noname 0.0329 16 C12 -3.3167 0.4694 1.9591 C.2 1 noname -0.0537 17 C13 -3.3766 -1.8012 2.9588 C.2 1 noname -0.0585 18 C14 3.1617 -6.0765 1.4725 C.3 1 noname -0.0421 19 C15 1.4969 -4.7166 -0.1693 C.3 1 noname -0.0421 20 C16 -3.9605 -0.5178 2.7552 C.2 1 noname -0.0595 21 C17 2.8916 -7.2941 0.5573 C.3 1 noname -0.0525 22 C18 2.1025 -5.5232 -1.3255 C.3 1 noname -0.0525 23 C19 2.5661 -6.9698 -0.9476 C.3 1 noname -0.0532 24 H1 3.1400 -1.3658 -0.4232 H 1 noname 0.0532 25 H2 3.7433 -0.8779 1.2979 H 1 noname 0.0532 26 H3 -0.2821 -2.0923 0.1974 H 1 noname 0.0536 27 H4 0.4136 1.7033 -0.3799 H 1 noname 0.0439 28 H5 -0.5456 0.2586 -1.1264 H 1 noname 0.0439 29 H6 1.1630 -1.4538 2.7972 H 1 noname 0.0455 30 H7 0.5849 -3.1319 2.1536 H 1 noname 0.0455 31 H8 -1.1403 1.9955 1.2600 H 1 noname 0.0329 32 H9 -2.2337 1.4841 -0.1915 H 1 noname 0.0329 33 H10 -1.6997 -3.1241 2.5268 H 1 noname 0.0626 34 H11 1.5581 -4.9188 1.9281 H 1 noname 0.0397 35 H12 -3.7754 1.4455 1.8012 H 1 noname 0.0625 36 H13 -3.8967 -2.5415 3.5667 H 1 noname 0.0622 37 H14 4.1996 -5.8021 1.2840 H 1 noname 0.0274 38 H15 2.8543 -6.3942 2.4688 H 1 noname 0.0274 39 H16 0.5369 -5.1883 0.0402 H 1 noname 0.0274 40 H17 1.5341 -3.6762 -0.4924 H 1 noname 0.0274 41 H18 -4.9198 -0.2863 3.2182 H 1 noname 0.0622 42 H19 3.8292 -7.8498 0.5429 H 1 noname 0.0267 43 H20 1.9905 -7.7560 0.9608 H 1 noname 0.0267 44 H21 1.2922 -5.6454 -2.0442 H 1 noname 0.0267 45 H22 3.0056 -4.9828 -1.6090 H 1 noname 0.0267 46 H23 3.5122 -7.1015 -1.4727 H 1 noname 0.0266 47 H24 1.7142 -7.6044 -1.1921 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 9 1 12 8 12 2 13 8 13 1 14 10 12 1 15 11 14 2 16 11 15 1 17 12 16 1 18 13 17 2 19 15 18 1 20 15 19 1 21 16 20 2 22 17 20 1 23 18 21 1 24 19 22 1 25 21 23 1 26 22 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 @SUBSTRUCTURE 1 noname 1