@MOLECULE 119058053 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.3168 5.4669 -1.1107 O.3 1 noname -0.2044 2 O2 1.8524 3.7319 1.9020 O.2 1 noname -0.2820 3 O3 4.3828 5.1185 -1.9371 O.2 1 noname -0.2479 4 N1 1.7015 -0.7302 1.5660 N.3 1 noname 0.0104 5 N2 3.0075 2.9537 0.1433 N.3 1 noname -0.0572 6 N3 2.1916 0.3126 0.9613 N.2 1 noname -0.2529 7 C1 5.3244 3.5517 -0.0605 C.3 1 noname -0.0216 8 C2 3.8879 4.0541 0.0978 C.3 1 noname 0.1027 9 C3 1.8508 -2.0693 1.1507 C.3 1 noname -0.0212 10 C4 1.2517 -2.2397 -0.2468 C.3 1 noname -0.0354 11 C5 1.0323 -0.3173 2.6478 C.2 1 noname -0.0430 12 C6 1.0804 1.0886 2.6570 C.2 1 noname 0.0230 13 C7 1.4137 -3.6929 -0.6974 C.3 1 noname -0.0520 14 C8 1.8647 1.4669 1.5833 C.2 1 noname 0.0703 15 C9 2.2368 2.7563 1.2215 C.2 1 noname 0.0539 16 C10 5.6860 2.6579 1.1275 C.3 1 noname -0.0607 17 C11 6.2798 4.7457 -0.1098 C.3 1 noname -0.0607 18 C12 0.8146 -3.8632 -2.0949 C.3 1 noname -0.0561 19 C13 3.5429 4.9069 -1.0358 C.2 1 noname 0.1483 20 C14 0.3838 -1.0612 3.6699 C.2 1 noname -0.0322 21 C15 0.4114 1.8601 3.6453 C.2 1 noname -0.0222 22 C16 -0.3008 -0.2992 4.6675 C.2 1 noname -0.0488 23 C17 -0.2924 1.1330 4.6505 C.2 1 noname -0.0508 24 C18 0.9766 -5.3164 -2.5455 C.3 1 noname -0.0654 25 C19 1.7341 5.7334 -2.3779 C.3 1 noname 0.0454 26 H1 5.4095 2.9798 -0.9845 H 1 noname 0.0318 27 H2 3.8028 4.6259 1.0219 H 1 noname 0.0581 28 H3 1.3339 -2.7264 1.8502 H 1 noname 0.0490 29 H4 2.9098 -2.3261 1.1259 H 1 noname 0.0490 30 H5 0.1927 -1.9829 -0.2219 H 1 noname 0.0283 31 H6 1.7686 -1.5827 -0.9462 H 1 noname 0.0283 32 H7 0.8968 -4.3499 0.0021 H 1 noname 0.0267 33 H8 2.4727 -3.9497 -0.7222 H 1 noname 0.0267 34 H9 2.9597 2.3395 -0.6060 H 1 noname 0.1323 35 H10 7.3031 4.3878 -0.2226 H 1 noname 0.0234 36 H11 6.0222 5.3824 -0.9562 H 1 noname 0.0234 37 H12 6.1946 5.3175 0.8142 H 1 noname 0.0234 38 H13 6.7093 2.3000 1.0147 H 1 noname 0.0234 39 H14 5.0053 1.8073 1.1626 H 1 noname 0.0234 40 H15 5.6008 3.2298 2.0516 H 1 noname 0.0234 41 H16 -0.2444 -3.6064 -2.0700 H 1 noname 0.0264 42 H17 1.3315 -3.2062 -2.7943 H 1 noname 0.0264 43 H18 0.4053 -2.0808 3.6908 H 1 noname 0.0643 44 H19 0.4333 2.8799 3.6363 H 1 noname 0.0630 45 H20 -0.8062 -0.7862 5.4076 H 1 noname 0.0623 46 H21 -0.8005 1.6438 5.3725 H 1 noname 0.0622 47 H22 0.5498 -5.4378 -3.5411 H 1 noname 0.0230 48 H23 0.4597 -5.9734 -1.8460 H 1 noname 0.0230 49 H24 2.0356 -5.5732 -2.5703 H 1 noname 0.0230 50 H25 0.7508 6.1825 -2.2385 H 1 noname 0.0536 51 H26 1.6324 4.8015 -2.9342 H 1 noname 0.0536 52 H27 2.3719 6.4206 -2.9338 H 1 noname 0.0536 @BOND 1 1 19 1 2 1 25 1 3 2 15 2 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 8 1 9 5 15 1 10 5 34 1 11 6 14 2 12 7 8 1 13 7 16 1 14 7 17 1 15 7 26 1 16 8 19 1 17 8 27 1 18 9 10 1 19 9 28 1 20 9 29 1 21 10 13 1 22 10 30 1 23 10 31 1 24 11 12 1 25 11 20 2 26 12 14 1 27 12 21 2 28 13 18 1 29 13 32 1 30 13 33 1 31 14 15 1 32 16 38 1 33 16 39 1 34 16 40 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 24 1 39 18 41 1 40 18 42 1 41 20 22 1 42 20 43 1 43 21 23 1 44 21 44 1 45 22 23 2 46 22 45 1 47 23 46 1 48 24 47 1 49 24 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1