@MOLECULE 50388104 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8570 3.9378 1.4016 O.2 1 noname -0.2836 2 C1 -1.3129 2.8970 1.8296 C.2 1 noname 0.0475 3 N1 -1.2993 2.4723 3.2320 N.3 1 noname -0.0650 4 C2 -0.6019 1.9319 1.0096 C.2 1 noname 0.0616 5 C3 -1.8034 3.5982 4.0604 C.3 1 noname 0.0187 6 N2 -0.8013 0.6114 1.1072 N.2 1 noname -0.1830 7 C4 0.2427 2.2991 -0.0293 C.2 1 noname -0.0286 8 C5 -2.3336 3.0164 5.4166 C.3 1 noname -0.0136 9 C6 -0.7603 4.7549 4.2013 C.3 1 noname -0.0136 10 C7 -0.1082 0.1247 0.0781 C.2 1 noname -0.0273 11 N3 0.4986 1.1181 -0.5945 N.3 1 noname -0.0634 12 C8 -1.8719 3.7415 6.7204 C.3 1 noname 0.0482 13 C9 0.1756 4.5938 5.4188 C.3 1 noname 0.0482 14 C10 0.0192 -1.2217 -0.3226 C.2 1 noname 0.0828 15 C11 1.2503 0.9393 -1.7084 C.2 1 noname -0.0668 16 O2 -0.5611 4.3807 6.6618 O.3 1 noname -0.3811 17 N4 0.7744 -1.3802 -1.4474 N.2 1 noname -0.2052 18 N5 -0.4588 -2.2870 0.3534 N.3 1 noname -0.0764 19 C12 1.4014 -0.3944 -2.1735 C.2 1 noname 0.0317 20 C13 -1.8281 -2.7393 0.1714 C.3 1 noname 0.0282 21 C14 0.5114 -3.0208 1.1333 C.3 1 noname 0.0282 22 C15 2.1855 -0.7345 -3.3235 C.2 1 noname -0.0020 23 C16 -1.9166 -4.3020 0.1413 C.3 1 noname 0.0599 24 C17 0.5394 -4.5031 0.6414 C.3 1 noname 0.0599 25 C18 2.3035 -2.0906 -3.7593 C.2 1 noname 0.0346 26 C19 2.9151 0.2064 -4.1192 C.2 1 noname 0.0346 27 O3 -0.6227 -4.9132 -0.1536 O.3 1 noname -0.3786 28 N6 3.0543 -2.4400 -4.8473 N.2 1 noname -0.2289 29 N7 3.6578 -0.1788 -5.2032 N.2 1 noname -0.2289 30 C20 3.7302 -1.4933 -5.5694 C.2 1 noname 0.0902 31 N8 4.4610 -1.8550 -6.6328 N.3 1 noname -0.0794 32 H1 -0.9974 1.5684 3.5666 H 1 noname 0.1317 33 H2 -2.6331 4.0477 3.5149 H 1 noname 0.0471 34 H3 0.6152 3.2787 -0.3290 H 1 noname 0.0820 35 H4 -3.4148 3.1511 5.3839 H 1 noname 0.0306 36 H5 -1.9111 2.0139 5.4839 H 1 noname 0.0306 37 H6 -0.1163 4.6912 3.3242 H 1 noname 0.0306 38 H7 -1.3359 5.6611 4.3902 H 1 noname 0.0306 39 H8 -2.5627 4.5693 6.8808 H 1 noname 0.0566 40 H9 -1.7568 2.9720 7.4838 H 1 noname 0.0566 41 H10 0.7470 3.6781 5.2664 H 1 noname 0.0566 42 H11 0.6935 5.5432 5.5544 H 1 noname 0.0566 43 H12 1.7003 1.8048 -2.1947 H 1 noname 0.0819 44 H13 -2.3590 -2.3949 1.0588 H 1 noname 0.0459 45 H14 -2.1175 -2.3725 -0.8134 H 1 noname 0.0459 46 H15 1.4753 -2.5672 0.9026 H 1 noname 0.0459 47 H16 0.1341 -3.0085 2.1559 H 1 noname 0.0459 48 H17 -2.1635 -4.6361 1.1490 H 1 noname 0.0580 49 H18 -2.5567 -4.5783 -0.6966 H 1 noname 0.0580 50 H19 1.3812 -4.5916 -0.0454 H 1 noname 0.0580 51 H20 0.4934 -5.1315 1.5309 H 1 noname 0.0580 52 H21 1.7949 -2.8996 -3.2350 H 1 noname 0.0848 53 H22 2.9046 1.2715 -3.8875 H 1 noname 0.0848 54 H23 4.0156 -1.9912 -7.5289 H 1 noname 0.1273 55 H24 5.4573 -1.9912 -6.5381 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 11 1 15 11 15 1 16 12 16 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 2 21 17 19 1 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 21 24 1 27 22 25 2 28 22 26 1 29 23 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 3 32 1 37 5 33 1 38 7 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 15 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 31 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1