@MOLECULE 50312614 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 5.5941 6.0816 -1.7448 S 1 noname -0.0613 2 O1 5.6188 6.1204 -0.1554 O.2 1 noname -0.1932 3 O2 4.6787 7.2619 -2.2896 O.2 1 noname -0.1932 4 N1 4.9538 4.5623 -2.2754 N.3 1 noname 0.0110 5 C1 7.2681 6.2804 -2.3758 C.3 1 noname 0.0604 6 C2 5.9128 3.4630 -1.9191 C.3 1 noname 0.0290 7 C3 3.5296 4.4506 -1.8566 C.3 1 noname 0.0290 8 C4 5.4899 2.5835 -0.7003 C.3 1 noname 0.0128 9 C5 3.0883 2.9882 -1.6487 C.3 1 noname 0.0128 10 N2 4.0307 2.2392 -0.7384 N.3 1 noname -0.2955 11 C6 3.4931 2.1273 0.6229 C.3 1 noname 0.0330 12 C7 2.1688 1.4873 0.6185 C.2 1 noname 0.0515 13 S2 1.8439 -0.1274 0.0128 S.3 1 noname -0.1964 14 C8 0.9517 2.1395 0.8489 C.2 1 noname 0.0404 15 C9 0.1115 0.0104 0.1346 C.2 1 noname 0.0025 16 C10 -0.1557 1.3172 0.5933 C.2 1 noname 0.0863 17 C11 -0.9497 -0.8982 -0.0542 C.2 1 noname 0.0744 18 N3 -1.4286 1.6929 0.8138 N.2 1 noname -0.2384 19 N4 -2.1945 -0.4267 0.1944 N.2 1 noname -0.2288 20 N5 -0.8248 -2.2102 -0.3741 N.3 1 noname -0.0828 21 C12 -2.4763 0.8373 0.6257 C.2 1 noname 0.0812 22 C13 -0.7133 -2.6215 -1.7579 C.3 1 noname 0.0282 23 C14 -1.0019 -3.1550 0.7029 C.3 1 noname 0.0282 24 C15 -3.8109 1.2357 0.8901 C.2 1 noname -0.0038 25 C16 -1.5684 -3.8944 -2.0679 C.3 1 noname 0.0599 26 C17 -2.2414 -4.0449 0.3838 C.3 1 noname 0.0599 27 C18 -4.9257 0.3655 0.6965 C.2 1 noname 0.0477 28 C19 -4.1288 2.5393 1.3682 C.2 1 noname 0.0437 29 O3 -2.5452 -4.2396 -1.0358 O.3 1 noname -0.3786 30 N6 -6.2041 0.7802 0.9536 N.2 1 noname -0.2375 31 C20 -4.6974 -0.9936 0.2146 C.3 1 noname 0.0430 32 N7 -5.4210 2.9151 1.6134 N.2 1 noname -0.2408 33 C21 -6.4582 2.0462 1.4085 C.2 1 noname 0.0939 34 N8 -7.7178 2.4332 1.6520 N.3 1 noname -0.0784 35 H1 7.9638 6.3631 -1.5408 H 1 noname 0.0440 36 H2 7.5321 5.4156 -2.9844 H 1 noname 0.0440 37 H3 7.3222 7.1831 -2.9844 H 1 noname 0.0440 38 H4 5.9146 2.8034 -2.7868 H 1 noname 0.0458 39 H5 6.8274 3.9769 -1.6232 H 1 noname 0.0458 40 H6 3.4738 4.9373 -0.8828 H 1 noname 0.0458 41 H7 2.9491 4.8384 -2.6937 H 1 noname 0.0458 42 H8 6.0161 1.6337 -0.7952 H 1 noname 0.0444 43 H9 5.6224 3.1931 0.1935 H 1 noname 0.0444 44 H10 2.1326 3.0218 -1.1256 H 1 noname 0.0444 45 H11 3.1610 2.4991 -2.6202 H 1 noname 0.0444 46 H12 4.1596 1.4545 1.1625 H 1 noname 0.0489 47 H13 3.3424 3.1465 0.9789 H 1 noname 0.0489 48 H14 0.8748 3.1721 1.1894 H 1 noname 0.0657 49 H15 -1.1358 -1.7940 -2.3280 H 1 noname 0.0459 50 H16 0.3354 -2.8905 -1.8837 H 1 noname 0.0459 51 H17 -0.1145 -3.7877 0.6881 H 1 noname 0.0459 52 H18 -1.2296 -2.5562 1.5849 H 1 noname 0.0459 53 H19 -2.1729 -3.6653 -2.9455 H 1 noname 0.0580 54 H20 -0.8828 -4.7416 -2.0845 H 1 noname 0.0580 55 H21 -2.0067 -5.0463 0.7446 H 1 noname 0.0580 56 H22 -3.1122 -3.5162 0.7714 H 1 noname 0.0580 57 H23 -3.3511 3.2800 1.5542 H 1 noname 0.0848 58 H24 -4.5844 -1.6664 1.0648 H 1 noname 0.0296 59 H25 -5.5464 -1.3120 -0.3903 H 1 noname 0.0296 60 H26 -3.7910 -1.0172 -0.3903 H 1 noname 0.0296 61 H27 -7.9356 3.4151 1.7438 H 1 noname 0.1273 62 H28 -8.4493 1.7429 1.7438 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 27 31 1 35 28 32 2 36 30 33 2 37 32 33 1 38 33 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 11 46 1 51 11 47 1 52 14 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 28 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1