@MOLECULE 50362911 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0454 1.7087 -0.6307 O.2 1 noname -0.2499 2 C1 -0.8076 1.9322 -1.8374 C.2 1 noname 0.1387 3 N1 0.0331 1.2143 -2.6114 N.3 1 noname -0.0778 4 N2 -1.3535 2.9309 -2.5686 N.3 1 noname -0.0858 5 C2 0.0477 1.7732 -3.8279 C.2 1 noname 0.0947 6 C3 0.6396 -0.0175 -2.2073 C.3 1 noname 0.0167 7 C4 -0.8352 2.8425 -3.8027 C.2 1 noname 0.0832 8 N3 0.6491 1.4785 -5.0288 N.2 1 noname -0.2017 9 C5 -0.2690 -1.1999 -2.5942 C.3 1 noname -0.0232 10 N4 -1.0655 3.5977 -4.9074 N.2 1 noname -0.2045 11 C6 0.4370 2.2006 -6.1861 C.2 1 noname 0.0498 12 C7 0.2583 -2.5279 -1.9792 C.3 1 noname -0.0254 13 C8 -0.5813 -1.2109 -4.1226 C.3 1 noname -0.0254 14 C9 -0.4555 3.3224 -6.0979 C.2 1 noname 0.0363 15 C10 1.1123 1.8324 -7.4013 C.2 1 noname -0.0409 16 C11 0.0876 -3.7747 -2.9340 C.3 1 noname 0.0470 17 C12 0.3628 -2.1617 -4.9132 C.3 1 noname 0.0470 18 C13 2.4069 1.2001 -7.3215 C.2 1 noname -0.0207 19 C14 0.5362 2.0917 -8.6957 C.2 1 noname -0.0207 20 O2 0.3705 -3.5172 -4.3575 O.3 1 noname -0.3812 21 C15 3.1263 0.8573 -8.5117 C.2 1 noname -0.0231 22 C16 1.2454 1.7525 -9.8936 C.2 1 noname -0.0231 23 C17 2.5283 1.1474 -9.7707 C.2 1 noname 0.0104 24 O3 3.2064 0.8356 -10.8956 O.3 1 noname -0.2848 25 H1 -2.0244 3.6163 -2.2517 H 1 noname 0.1401 26 H2 1.5570 -0.0935 -2.7911 H 1 noname 0.0443 27 H3 0.6881 0.0272 -1.1193 H 1 noname 0.0443 28 H4 -1.2482 -1.0635 -2.1353 H 1 noname 0.0318 29 H5 1.3316 -2.3867 -1.8519 H 1 noname 0.0293 30 H6 -0.3727 -2.7204 -1.1115 H 1 noname 0.0293 31 H7 -1.5838 -1.6263 -4.2252 H 1 noname 0.0293 32 H8 -0.3687 -0.2047 -4.4838 H 1 noname 0.0293 33 H9 -0.6725 3.9731 -6.9451 H 1 noname 0.0863 34 H10 0.8419 -4.5046 -2.6399 H 1 noname 0.0566 35 H11 -0.9682 -4.0450 -2.9165 H 1 noname 0.0566 36 H12 -0.0501 -2.2683 -5.9163 H 1 noname 0.0566 37 H13 1.3801 -1.7940 -4.7788 H 1 noname 0.0566 38 H14 2.8472 0.9784 -6.3494 H 1 noname 0.0630 39 H15 -0.4496 2.5509 -8.7696 H 1 noname 0.0630 40 H16 4.1078 0.3858 -8.4603 H 1 noname 0.0650 41 H17 0.8183 1.9504 -10.8768 H 1 noname 0.0650 42 H18 3.2592 -0.1189 -10.9832 H 1 noname 0.2181 @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 4 25 1 29 6 26 1 30 6 27 1 31 9 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 22 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1