@MOLECULE 111696 59 62 1 SMALL USER_CHARGES @ATOM 1 N1 3.0382 3.0955 2.2598 N.2 1 noname -0.2405 2 C1 1.9215 2.6716 1.5698 C.2 1 noname 0.0563 3 C2 2.9887 3.9151 3.3481 C.2 1 noname 0.0409 4 N2 2.0941 1.7847 0.5147 N.3 1 noname -0.0900 5 C3 0.6316 3.1224 1.9988 C.2 1 noname 0.0226 6 N3 1.7559 4.3231 3.7612 N.2 1 noname -0.2612 7 C4 2.9711 0.6606 0.7228 C.3 1 noname 0.0051 8 C5 1.4721 1.9060 -0.7991 C.3 1 noname 0.0051 9 C6 -0.4709 2.7745 1.3938 C.1 1 noname -0.0112 10 C7 0.5940 3.9626 3.1384 C.2 1 noname 0.0318 11 C8 2.1365 -0.6456 0.6404 C.3 1 noname -0.0341 12 C9 0.7442 0.6041 -1.2717 C.3 1 noname -0.0341 13 C10 -1.4560 2.4474 0.8127 C.1 1 noname -0.0264 14 C11 -0.6867 4.4438 3.6481 C.3 1 noname 0.0469 15 C12 1.2458 -0.7449 -0.6430 C.3 1 noname -0.0248 16 C13 -2.5176 2.0900 0.1996 C.2 1 noname -0.0258 17 C14 -1.0372 5.7719 2.9741 C.3 1 noname -0.0597 18 C15 -0.0850 -1.4181 -0.1659 C.3 1 noname -0.0346 19 C16 2.0994 -1.5192 -1.7069 C.3 1 noname -0.0346 20 C17 -2.8572 0.7098 0.1178 C.2 1 noname 0.0130 21 C18 -3.3595 3.0837 -0.3934 C.2 1 noname -0.0243 22 C19 -0.1762 -2.9428 -0.4367 C.3 1 noname -0.0016 23 C20 1.2672 -2.5029 -2.5715 C.3 1 noname -0.0016 24 N4 -4.0132 0.3765 -0.5502 N.2 1 noname -0.2633 25 C21 -4.5553 2.7093 -1.0798 C.2 1 noname -0.0315 26 N5 0.3350 -3.3672 -1.7794 N.3 1 noname -0.3062 27 C22 -4.8513 1.3169 -1.1364 C.2 1 noname 0.0173 28 C23 -0.7884 -3.7728 -2.6226 C.3 1 noname -0.0133 29 N6 -5.9598 0.9061 -1.7673 N.3 1 noname -0.1209 30 H1 3.8950 4.2304 3.8651 H 1 noname 0.1062 31 H2 3.6679 0.6722 -0.1153 H 1 noname 0.0435 32 H3 3.3431 0.7626 1.7422 H 1 noname 0.0435 33 H4 0.7088 2.6733 -0.6702 H 1 noname 0.0435 34 H5 2.3052 2.0751 -1.4813 H 1 noname 0.0435 35 H6 2.8624 -1.4552 0.5660 H 1 noname 0.0285 36 H7 1.4463 -0.6082 1.4832 H 1 noname 0.0285 37 H8 -0.2863 0.7142 -0.9338 H 1 noname 0.0285 38 H9 0.9630 0.5250 -2.3366 H 1 noname 0.0285 39 H10 -1.4290 3.7097 3.3348 H 1 noname 0.0329 40 H11 -0.5314 4.6436 4.7083 H 1 noname 0.0329 41 H12 -1.2360 6.5250 3.7367 H 1 noname 0.0234 42 H13 -0.2022 6.0956 2.3528 H 1 noname 0.0234 43 H14 -1.9232 5.6413 2.3528 H 1 noname 0.0234 44 H15 -0.0978 -1.3146 0.9191 H 1 noname 0.0285 45 H16 -0.8767 -0.9689 -0.7656 H 1 noname 0.0285 46 H17 2.4770 -0.7657 -2.3982 H 1 noname 0.0285 47 H18 2.7961 -2.1391 -1.1427 H 1 noname 0.0285 48 H19 -2.2439 -0.0765 0.5580 H 1 noname 0.0853 49 H20 -3.0871 4.1367 -0.3215 H 1 noname 0.0637 50 H21 0.4875 -3.4226 0.2826 H 1 noname 0.0430 51 H22 -1.2377 -3.1898 -0.4478 H 1 noname 0.0430 52 H23 0.6219 -1.8912 -3.2020 H 1 noname 0.0430 53 H24 1.9780 -3.1929 -3.0262 H 1 noname 0.0430 54 H25 -5.2102 3.4503 -1.5383 H 1 noname 0.0656 55 H26 -1.6250 -4.0749 -1.9925 H 1 noname 0.0394 56 H27 -1.0911 -2.9359 -3.2519 H 1 noname 0.0394 57 H28 -0.4865 -4.6101 -3.2519 H 1 noname 0.0394 58 H29 -6.6815 1.5715 -2.0051 H 1 noname 0.1257 59 H30 -6.0736 -0.0689 -2.0051 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 2 27 22 26 1 28 23 26 1 29 24 27 2 30 25 27 1 31 26 28 1 32 27 29 1 33 3 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 25 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 @SUBSTRUCTURE 1 noname 1