@MOLECULE 50398397 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 1.3286 1.2197 1.8563 S.3 1 noname -0.1916 2 C1 1.8288 0.1987 3.1773 C.2 1 noname 0.0035 3 C2 2.9138 1.3233 1.0948 C.2 1 noname 0.0578 4 C3 1.1792 -0.3823 4.2912 C.2 1 noname 0.0749 5 C4 3.2021 -0.0065 3.0174 C.2 1 noname 0.0868 6 C5 3.7893 0.5843 1.9025 C.2 1 noname 0.0448 7 C6 3.2506 2.0706 -0.1485 C.3 1 noname 0.0991 8 N1 1.9294 -1.1360 5.1233 N.2 1 noname -0.2278 9 N2 -0.0955 -0.1668 4.6680 N.3 1 noname -0.0827 10 N3 3.8895 -0.7371 3.8987 N.2 1 noname -0.2374 11 O1 3.1618 3.4878 0.0269 O.3 1 noname -0.3712 12 C7 4.7220 2.1982 -0.5728 C.3 1 noname 0.0194 13 C8 3.2653 -1.3193 4.9580 C.2 1 noname 0.0815 14 C9 -1.1852 -0.9454 4.1223 C.3 1 noname 0.0282 15 C10 -0.2684 0.7717 5.7478 C.3 1 noname 0.0282 16 C11 4.5523 3.6813 -0.2718 C.3 1 noname 0.0555 17 C12 4.8362 1.9945 -2.0849 C.3 1 noname -0.0548 18 C13 5.6749 1.4286 0.3440 C.3 1 noname -0.0548 19 C14 4.0033 -2.0958 5.8828 C.2 1 noname 0.0076 20 C15 -2.2057 -1.3562 5.2297 C.3 1 noname 0.0599 21 C16 -0.8748 -0.0186 6.9445 C.3 1 noname 0.0599 22 C17 5.4090 -2.2938 5.7360 C.2 1 noname 0.0471 23 C18 3.3881 -2.7236 7.0055 C.2 1 noname 0.0471 24 O2 -1.8067 -1.0903 6.6089 O.3 1 noname -0.3786 25 N4 6.1031 -3.0481 6.6321 N.2 1 noname -0.2252 26 N5 4.1257 -3.4698 7.8759 N.2 1 noname -0.2252 27 C19 5.4782 -3.6400 7.7022 C.2 1 noname 0.0970 28 N6 6.1824 -4.3784 8.5708 N.3 1 noname -0.0784 29 H1 4.8509 0.4768 1.6796 H 1 noname 0.0658 30 H2 2.5592 1.5434 -0.8059 H 1 noname 0.0669 31 H3 -1.6957 -0.2710 3.4348 H 1 noname 0.0459 32 H4 -0.7191 -1.8564 3.7467 H 1 noname 0.0459 33 H5 0.7332 1.1022 6.0226 H 1 noname 0.0459 34 H6 -1.0056 1.4962 5.4017 H 1 noname 0.0459 35 H7 4.6567 4.2807 -1.1761 H 1 noname 0.0573 36 H8 5.0897 3.9629 0.6338 H 1 noname 0.0573 37 H9 4.8531 0.9277 -2.3075 H 1 noname 0.0238 38 H10 3.9811 2.4554 -2.5792 H 1 noname 0.0238 39 H11 5.7560 2.4554 -2.4451 H 1 noname 0.0238 40 H12 5.4221 1.6327 1.3845 H 1 noname 0.0238 41 H13 5.5815 0.3600 0.1503 H 1 noname 0.0238 42 H14 6.6999 1.7447 0.1503 H 1 noname 0.0238 43 H15 -3.0883 -0.7327 5.0873 H 1 noname 0.0580 44 H16 -2.2926 -2.4419 5.1866 H 1 noname 0.0580 45 H17 -0.0455 -0.5339 7.4290 H 1 noname 0.0580 46 H18 -1.4813 0.6894 7.5093 H 1 noname 0.0580 47 H19 5.9713 -1.8543 4.9120 H 1 noname 0.0848 48 H20 2.3205 -2.6302 7.2046 H 1 noname 0.0848 49 H21 5.8148 -5.2603 8.8982 H 1 noname 0.1273 50 H22 7.0808 -4.0530 8.8982 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 7 3 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 9 15 1 16 10 13 1 17 11 16 1 18 12 17 1 19 12 18 1 20 12 16 1 21 13 19 1 22 14 20 1 23 15 21 1 24 19 22 2 25 19 23 1 26 20 24 1 27 21 24 1 28 22 25 1 29 23 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 6 29 1 34 7 30 1 35 14 31 1 36 14 32 1 37 15 33 1 38 15 34 1 39 16 35 1 40 16 36 1 41 17 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 18 41 1 46 18 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 28 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1