@MOLECULE DB06976 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.2903 6.5136 -4.1979 O.2 1 noname -0.2939 2 C1 2.1392 6.5038 -3.7107 C.2 1 noname 0.0204 3 N1 0.8541 6.2700 -4.4177 N.3 1 noname -0.0621 4 C2 1.7569 6.7188 -2.3241 C.2 1 noname 0.0062 5 C3 -0.2285 6.1292 -3.4169 C.3 1 noname 0.0448 6 C4 0.9654 4.9815 -5.1187 C.3 1 noname 0.0068 7 C5 0.3617 6.6150 -2.1671 C.2 1 noname 0.0210 8 C6 2.5997 6.9710 -1.2164 C.2 1 noname -0.0151 9 C7 -0.6006 4.6353 -3.3382 C.3 1 noname -0.0316 10 C8 -0.2500 4.1323 -4.7346 C.3 1 noname -0.0380 11 C9 -0.2611 6.8897 -0.9236 C.2 1 noname 0.0037 12 C10 2.0172 7.2005 0.0551 C.2 1 noname -0.0376 13 N2 -1.6259 6.8151 -0.8551 N.3 1 noname -0.1212 14 C11 0.6051 7.1855 0.1926 C.2 1 noname -0.0161 15 C12 -2.2511 6.3708 0.3292 C.2 1 noname 0.1269 16 O2 -1.5425 6.0158 1.2959 O.2 1 noname -0.2530 17 N3 -3.6494 6.3174 0.4493 N.3 1 noname -0.0928 18 C13 -4.2574 6.4247 1.6614 C.2 1 noname 0.0558 19 N4 -5.5816 6.2733 1.7808 N.2 1 noname -0.2865 20 C14 -3.7255 6.7066 2.9255 C.2 1 noname 0.0314 21 N5 -5.9321 6.4645 3.0110 N.3 1 noname -0.0191 22 C15 -4.8379 6.7245 3.7432 C.2 1 noname -0.0519 23 C16 -4.8285 7.0750 5.1641 C.3 1 noname 0.0470 24 N6 -5.6349 8.2547 5.4214 N.3 1 noname -0.3088 25 C17 -5.4167 6.0156 6.0821 C.3 1 noname -0.0310 26 C18 -5.6596 8.2980 6.8742 C.3 1 noname -0.0041 27 C19 -5.7472 6.8371 7.3343 C.3 1 noname -0.0388 28 H1 -1.1160 6.7211 -3.6405 H 1 noname 0.0523 29 H2 0.8943 5.2023 -6.1837 H 1 noname 0.0436 30 H3 1.8538 4.4900 -4.7221 H 1 noname 0.0436 31 H4 3.6825 6.9882 -1.3407 H 1 noname 0.0630 32 H5 0.0684 4.1514 -2.6266 H 1 noname 0.0286 33 H6 -1.6804 4.5563 -3.2115 H 1 noname 0.0286 34 H7 -1.0709 4.3927 -5.4028 H 1 noname 0.0280 35 H8 0.0742 3.0952 -4.6479 H 1 noname 0.0280 36 H9 2.6513 7.3873 0.9218 H 1 noname 0.0623 37 H10 -2.1638 7.0839 -1.6666 H 1 noname 0.1385 38 H11 0.1790 7.4048 1.1716 H 1 noname 0.0639 39 H12 -4.2374 6.1979 -0.3631 H 1 noname 0.1401 40 H13 -2.6860 6.8735 3.2077 H 1 noname 0.0674 41 H14 -6.8860 6.4190 3.3398 H 1 noname 0.1751 42 H15 -3.7685 7.2487 5.3494 H 1 noname 0.0529 43 H16 -6.0674 8.8835 4.7599 H 1 noname 0.1228 44 H17 -6.3499 5.6630 5.6430 H 1 noname 0.0287 45 H18 -4.6292 5.3047 6.3322 H 1 noname 0.0287 46 H19 -4.6981 8.7016 7.1918 H 1 noname 0.0428 47 H20 -6.5830 8.8036 7.1567 H 1 noname 0.0428 48 H21 -6.7841 6.6337 7.6020 H 1 noname 0.0280 49 H22 -4.9534 6.6688 8.0621 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 7 1 10 6 10 1 11 7 11 1 12 8 12 2 13 9 10 1 14 11 13 1 15 11 14 2 16 12 14 1 17 13 15 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 22 1 26 23 22 1 27 23 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 5 28 1 33 6 29 1 34 6 30 1 35 8 31 1 36 9 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 14 38 1 43 17 39 1 44 20 40 1 45 21 41 1 46 23 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1