@MOLECULE 118796493 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 2.0118 -1.3600 -0.4900 O.2 1 noname -0.2744 2 O2 0.0368 3.4551 -3.8751 O.3 1 noname -0.2779 3 N1 -3.3453 -3.4853 0.2053 N.3 1 noname -0.3028 4 N2 -0.2342 -0.9430 -0.3923 N.3 1 noname -0.1336 5 C1 -1.5643 -1.1395 0.2257 C.3 1 noname 0.0245 6 C2 -1.7011 -1.9546 1.5571 C.3 1 noname -0.0237 7 C3 -2.6923 -1.2990 -0.8312 C.3 1 noname -0.0237 8 C4 -2.7480 -3.1127 1.5372 C.3 1 noname -0.0003 9 C5 -2.9876 -2.7822 -1.0564 C.3 1 noname -0.0003 10 C6 -3.2256 -4.8897 -0.1694 C.3 1 noname 0.0023 11 C7 -3.7369 -5.9495 0.8125 C.3 1 noname 0.0131 12 C8 -0.0880 0.2111 -1.2094 C.2 1 noname -0.0322 13 C9 0.8627 -1.8232 -0.3608 C.2 1 noname 0.1334 14 C10 1.0291 -3.3093 -0.3538 C.3 1 noname 0.0215 15 C11 -3.5319 -7.3591 0.4092 C.2 1 noname -0.0570 16 C12 -0.6855 1.4573 -0.8882 C.2 1 noname -0.0241 17 C13 0.6276 0.1497 -2.4473 C.2 1 noname -0.0241 18 C14 -0.0405 -4.3380 -0.0740 C.3 1 noname -0.0478 19 C15 -0.6501 2.5382 -1.7790 C.2 1 noname -0.0225 20 C16 0.6878 1.2316 -3.3330 C.2 1 noname -0.0225 21 C17 -4.0064 -8.3481 1.3023 C.2 1 noname -0.0637 22 C18 -2.9159 -7.7515 -0.8067 C.2 1 noname -0.0637 23 C19 0.0241 2.4256 -3.0071 C.2 1 noname 0.0007 24 C20 0.5630 -5.7406 -0.1710 C.3 1 noname -0.0649 25 C21 -3.8747 -9.7118 0.9538 C.2 1 noname -0.0630 26 C22 -2.7902 -9.1021 -1.1449 C.2 1 noname -0.0630 27 C23 -3.2710 -10.0754 -0.2646 C.2 1 noname -0.0684 28 C24 -1.0761 3.3496 -4.7508 C.3 1 noname 0.0423 29 H1 -1.8171 -0.1153 0.4998 H 1 noname 0.0477 30 H2 -3.5941 -0.7985 -0.4786 H 1 noname 0.0296 31 H3 -2.4084 -0.8098 -1.7630 H 1 noname 0.0296 32 H4 -1.9276 -1.2742 2.3780 H 1 noname 0.0296 33 H5 -0.7001 -2.3172 1.7907 H 1 noname 0.0296 34 H6 -3.8019 -2.8857 -1.7735 H 1 noname 0.0431 35 H7 -2.0877 -3.2582 -1.4459 H 1 noname 0.0431 36 H8 -3.5472 -2.8922 2.2449 H 1 noname 0.0431 37 H9 -2.2486 -3.9925 1.9429 H 1 noname 0.0431 38 H10 -3.6861 -5.0459 -1.1450 H 1 noname 0.0434 39 H11 -2.1682 -5.1027 -0.3266 H 1 noname 0.0434 40 H12 -4.7947 -5.7791 1.0128 H 1 noname 0.0329 41 H13 -3.2758 -5.8131 1.7907 H 1 noname 0.0329 42 H14 1.6071 -3.6143 -1.2262 H 1 noname 0.0361 43 H15 1.7991 -3.4855 0.3972 H 1 noname 0.0361 44 H16 -1.1732 1.5657 0.0001 H 1 noname 0.0640 45 H17 1.1158 -0.6994 -2.7447 H 1 noname 0.0640 46 H18 -0.8426 -4.2362 -0.8050 H 1 noname 0.0268 47 H19 -0.4403 -4.1830 0.9281 H 1 noname 0.0268 48 H20 -1.1269 3.4068 -1.5362 H 1 noname 0.0650 49 H21 1.1991 1.1427 -4.2172 H 1 noname 0.0650 50 H22 -4.4540 -8.1099 2.2009 H 1 noname 0.0625 51 H23 -2.5454 -7.0916 -1.4934 H 1 noname 0.0625 52 H24 -0.2090 -6.4831 0.0310 H 1 noname 0.0230 53 H25 0.9628 -5.8956 -1.1731 H 1 noname 0.0230 54 H26 1.3651 -5.8424 0.5600 H 1 noname 0.0230 55 H27 -4.2220 -10.4325 1.5882 H 1 noname 0.0622 56 H28 -2.3478 -9.3359 -2.0377 H 1 noname 0.0622 57 H29 -3.1742 -11.0577 -0.5236 H 1 noname 0.0622 58 H30 -1.0658 4.1829 -5.4534 H 1 noname 0.0535 59 H31 -1.9986 3.3749 -4.1707 H 1 noname 0.0535 60 H32 -1.0182 2.4101 -5.3004 H 1 noname 0.0535 @BOND 1 1 13 2 2 2 23 1 3 2 28 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 1 11 5 7 1 12 5 29 1 13 6 8 1 14 6 32 1 15 6 33 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 36 1 20 8 37 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 15 1 27 11 40 1 28 11 41 1 29 12 16 2 30 12 17 1 31 13 14 1 32 14 18 1 33 14 42 1 34 14 43 1 35 15 21 2 36 15 22 1 37 16 19 1 38 16 44 1 39 17 20 2 40 17 45 1 41 18 24 1 42 18 46 1 43 18 47 1 44 19 23 2 45 19 48 1 46 20 23 1 47 20 49 1 48 21 25 1 49 21 50 1 50 22 26 2 51 22 51 1 52 24 52 1 53 24 53 1 54 24 54 1 55 25 27 2 56 25 55 1 57 26 27 1 58 26 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @SUBSTRUCTURE 1 noname 1