@MOLECULE 50362931 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8655 3.2771 -1.8850 O.2 1 noname -0.2499 2 C1 -0.6403 2.8495 -0.7322 C.2 1 noname 0.1387 3 N1 0.1904 1.8301 -0.4297 N.3 1 noname -0.0778 4 N2 -1.1917 3.3375 0.4004 N.3 1 noname -0.0858 5 C2 0.1864 1.6888 0.9076 C.2 1 noname 0.0946 6 C3 0.8229 0.9835 -1.3882 C.3 1 noname 0.0166 7 C4 -0.6885 2.6345 1.4246 C.2 1 noname 0.0827 8 N3 0.7671 0.8200 1.7851 N.2 1 noname -0.2023 9 C5 -0.0767 -0.2498 -1.7069 C.3 1 noname -0.0276 10 N4 -0.9223 2.7219 2.7643 N.2 1 noname -0.2046 11 C6 0.5638 0.8584 3.1453 C.2 1 noname 0.0497 12 C7 0.4594 -1.0912 -2.9197 C.3 1 noname -0.0492 13 C8 -0.4099 -1.0495 -0.3963 C.3 1 noname -0.0492 14 C9 -0.3231 1.8700 3.6440 C.2 1 noname 0.0358 15 C10 1.2522 -0.0893 3.9785 C.2 1 noname -0.0462 16 C11 0.2846 -2.6345 -2.7890 C.3 1 noname -0.0530 17 C12 0.5071 -2.2629 -0.1489 C.3 1 noname -0.0530 18 C13 1.4907 -1.4232 3.4874 C.2 1 noname -0.0259 19 C14 1.7043 0.3115 5.2832 C.2 1 noname -0.0259 20 C15 0.5646 -3.2315 -1.3679 C.3 1 noname -0.0533 21 C16 2.0942 -2.3849 4.3454 C.2 1 noname -0.0332 22 C17 2.3003 -0.6428 6.1368 C.2 1 noname -0.0332 23 C18 2.4452 -2.0044 5.6940 C.2 1 noname -0.0001 24 N5 2.8143 -2.9239 6.6728 N.3 1 noname 0.0370 25 N6 3.3746 -2.6272 7.8127 N.2 1 noname -0.2068 26 C19 2.5437 -4.2498 6.7119 C.2 1 noname -0.0158 27 N7 3.4490 -3.6502 8.5925 N.2 1 noname -0.1584 28 C20 2.9385 -4.7099 7.9578 C.2 1 noname 0.0605 29 H1 -1.8596 4.0920 0.4691 H 1 noname 0.1401 30 H2 0.8994 1.5891 -2.2912 H 1 noname 0.0443 31 H3 1.7261 0.6251 -0.8942 H 1 noname 0.0443 32 H4 -1.0403 0.1064 -2.0710 H 1 noname 0.0316 33 H5 -0.1546 -0.8022 -3.7727 H 1 noname 0.0270 34 H6 1.5362 -0.9232 -2.9413 H 1 noname 0.0270 35 H7 -0.2175 -0.3676 0.4321 H 1 noname 0.0270 36 H8 -1.4073 -1.4648 -0.5398 H 1 noname 0.0270 37 H9 -0.5445 1.9928 4.7042 H 1 noname 0.0863 38 H10 -0.7716 -2.8223 -2.9817 H 1 noname 0.0267 39 H11 1.0430 -3.0668 -3.4418 H 1 noname 0.0267 40 H12 1.5124 -1.8582 -0.0323 H 1 noname 0.0267 41 H13 0.0473 -2.8231 0.6653 H 1 noname 0.0267 42 H14 1.2158 -1.7038 2.4707 H 1 noname 0.0630 43 H15 1.5951 1.3406 5.6256 H 1 noname 0.0630 44 H16 -0.2414 -3.9449 -1.1961 H 1 noname 0.0266 45 H17 1.5983 -3.5752 -1.4032 H 1 noname 0.0266 46 H18 2.2837 -3.3931 3.9770 H 1 noname 0.0643 47 H19 2.6438 -0.3328 7.1237 H 1 noname 0.0643 48 H20 2.0980 -4.8296 5.9036 H 1 noname 0.0831 49 H21 2.8617 -5.7186 8.3635 H 1 noname 0.0874 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 26 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1