@MOLECULE 50396320 45 49 1 SMALL USER_CHARGES @ATOM 1 N1 1.1477 0.0875 -3.6429 N.2 1 noname -0.2414 2 C1 2.3157 0.6521 -3.1903 C.2 1 noname 0.0460 3 C2 1.0701 -1.1025 -4.3060 C.2 1 noname 0.0588 4 N2 2.3426 1.9598 -2.8426 N.3 1 noname 0.0114 5 C3 3.5500 -0.0103 -3.3027 C.2 1 noname 0.0052 6 N3 2.2819 -1.7294 -4.4754 N.2 1 noname -0.2492 7 C4 -0.1883 -1.6606 -4.7925 C.3 1 noname 0.0672 8 C5 1.9167 2.9564 -3.6797 C.2 1 noname 0.0028 9 C6 3.4842 -1.2520 -3.9858 C.2 1 noname 0.0378 10 C7 1.8492 4.2853 -3.1805 C.2 1 noname -0.0023 11 C8 1.5423 2.7281 -5.0538 C.2 1 noname -0.0379 12 C9 4.6664 -1.9939 -4.1643 C.2 1 noname -0.0747 13 N4 1.4055 5.2673 -4.0313 N.2 1 noname -0.2568 14 C10 1.0800 3.7507 -5.9227 C.2 1 noname -0.0285 15 N5 5.9123 -1.5308 -4.3921 N.3 1 noname -0.0701 16 C11 4.8234 -3.3848 -4.1468 C.2 1 noname 0.0699 17 C12 1.0256 5.0463 -5.3390 C.2 1 noname -0.0270 18 N6 6.3573 -0.2828 -4.5215 N.2 1 noname -0.2709 19 C13 6.7467 -2.6045 -4.4880 C.2 1 noname 0.0385 20 N7 6.0994 -3.7466 -4.3267 N.2 1 noname -0.1872 21 N8 3.8687 -4.3472 -4.1534 N.3 1 noname 0.0254 22 C14 7.6997 -0.0097 -4.7026 C.2 1 noname 0.0197 23 C15 8.1345 -2.4351 -4.7004 C.2 1 noname 0.0258 24 C16 3.4131 -4.8512 -5.3332 C.2 1 noname -0.0431 25 C17 8.6076 -1.1039 -4.7870 C.2 1 noname 0.0299 26 N9 2.5498 -5.8710 -5.4181 N.3 1 noname -0.0211 27 C18 3.6764 -4.4495 -6.6471 C.2 1 noname -0.0077 28 N10 2.2841 -6.1249 -6.6409 N.2 1 noname -0.3307 29 C19 2.9398 -5.2837 -7.4552 C.2 1 noname 0.0107 30 H1 2.6928 2.2004 -1.9264 H 1 noname 0.1357 31 H2 4.4741 0.4015 -2.8972 H 1 noname 0.0679 32 H3 -0.8145 -1.9383 -3.9446 H 1 noname 0.0312 33 H4 -0.7057 -0.9165 -5.3980 H 1 noname 0.0312 34 H5 0.0159 -2.5436 -5.3980 H 1 noname 0.0312 35 H6 2.1333 4.5472 -2.1613 H 1 noname 0.0856 36 H7 1.6131 1.7195 -5.4610 H 1 noname 0.0640 37 H8 0.7900 3.5566 -6.9554 H 1 noname 0.0639 38 H9 0.6792 5.9035 -5.9164 H 1 noname 0.0839 39 H10 3.4966 -4.6890 -3.2788 H 1 noname 0.1371 40 H11 8.0292 1.0267 -4.7760 H 1 noname 0.0856 41 H12 8.8063 -3.2884 -4.7928 H 1 noname 0.0660 42 H13 9.6739 -0.9207 -4.9189 H 1 noname 0.0640 43 H14 2.1464 -6.3881 -4.6500 H 1 noname 0.1765 44 H15 4.3297 -3.6419 -6.9776 H 1 noname 0.0670 45 H16 2.8855 -5.2790 -8.5438 H 1 noname 0.0857 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 5 9 2 9 6 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 12 16 2 17 13 17 2 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 18 22 2 24 19 23 1 25 19 20 2 26 21 24 1 27 22 25 1 28 23 25 2 29 24 26 1 30 24 27 2 31 26 28 1 32 27 29 1 33 28 29 2 34 4 30 1 35 5 31 1 36 7 32 1 37 7 33 1 38 7 34 1 39 10 35 1 40 11 36 1 41 14 37 1 42 17 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 25 42 1 47 26 43 1 48 27 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1