@MOLECULE 76970000 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.8152 -3.6297 4.8434 O.3 1 noname 0.0000 2 O2 1.1319 -1.4595 3.9935 O.2 1 noname 0.0000 3 O3 0.1332 -2.8008 7.0889 O.3 1 noname 0.0000 4 N1 0.8532 -5.8477 1.8419 N.3 1 noname 0.0000 5 C1 0.8486 -5.4632 3.2956 C.3 1 noname 0.0000 6 C2 1.4155 -7.1850 1.4839 C.3 1 noname 0.0000 7 C3 1.9880 -6.1092 4.1676 C.3 1 noname 0.0000 8 C4 2.8188 -7.4297 2.1105 C.3 1 noname 0.0000 9 C5 3.2359 -6.5205 3.3194 C.3 1 noname 0.0000 10 C6 -0.5001 -5.7276 1.3018 C.3 1 noname 0.0000 11 C7 1.7450 -4.8822 1.2016 C.3 1 noname 0.0000 12 C8 0.9158 -3.9382 3.4398 C.3 1 noname 0.0000 13 C9 1.0077 -2.2613 4.9443 C.2 1 noname 0.0000 14 C10 1.0408 -1.9050 6.4643 C.3 1 noname 0.0000 15 C11 2.3913 -2.1715 7.1210 C.2 1 noname 0.0000 16 C12 0.4617 -0.5218 6.6572 C.2 1 noname 0.0000 17 C13 2.3916 -2.5451 8.5132 C.2 1 noname 0.0000 18 C14 -0.8685 -0.2181 6.1507 C.2 1 noname 0.0000 19 C15 3.6418 -1.9069 6.4442 C.2 1 noname 0.0000 20 C16 1.2194 0.5189 7.3096 C.2 1 noname 0.0000 21 C17 -1.3796 1.1113 6.2185 C.2 1 noname 0.0000 22 C18 3.6287 -2.5616 9.2455 C.2 1 noname 0.0000 23 C19 0.7104 1.8409 7.4001 C.2 1 noname 0.0000 24 C20 4.8706 -1.9252 7.1651 C.2 1 noname 0.0000 25 C21 -0.5662 2.1156 6.8325 C.2 1 noname 0.0000 26 C22 4.8365 -2.2362 8.5573 C.2 1 noname 0.0000 27 H1 -0.1343 -5.7260 3.7189 H 1 noname 0.0000 28 H2 0.7301 -7.9668 1.8111 H 1 noname 0.0000 29 H3 1.4634 -7.2946 0.4005 H 1 noname 0.0000 30 H4 1.5966 -6.9844 4.6861 H 1 noname 0.0000 31 H5 2.2841 -5.4261 4.9637 H 1 noname 0.0000 32 H6 2.9119 -8.4778 2.3951 H 1 noname 0.0000 33 H7 3.5695 -7.2424 1.3427 H 1 noname 0.0000 34 H8 3.7327 -5.6250 2.9461 H 1 noname 0.0000 35 H9 3.9770 -7.0221 3.9417 H 1 noname 0.0000 36 H10 1.8036 -5.0942 0.1340 H 1 noname 0.0000 37 H11 1.3573 -3.8746 1.3512 H 1 noname 0.0000 38 H12 -0.4968 -6.0063 0.2480 H 1 noname 0.0000 39 H13 -1.1703 -6.3892 1.8505 H 1 noname 0.0000 40 H14 -0.8420 -4.6977 1.4042 H 1 noname 0.0000 41 H15 2.7391 -4.9581 1.6421 H 1 noname 0.0000 42 H16 0.0792 -3.4857 2.9074 H 1 noname 0.0000 43 H17 1.8465 -3.5334 3.0420 H 1 noname 0.0000 44 H18 -0.7627 -2.6733 6.7125 H 1 noname 0.0000 45 H19 1.5184 -2.7965 8.9766 H 1 noname 0.0000 46 H20 -1.4383 -0.9604 5.7448 H 1 noname 0.0000 47 H21 3.6440 -1.7058 5.4442 H 1 noname 0.0000 48 H22 2.1319 0.3019 7.7105 H 1 noname 0.0000 49 H23 -2.2989 1.3398 5.8401 H 1 noname 0.0000 50 H24 3.6433 -2.8010 10.2369 H 1 noname 0.0000 51 H25 1.2463 2.5765 7.8607 H 1 noname 0.0000 52 H26 5.7537 -1.7210 6.6972 H 1 noname 0.0000 53 H27 -0.9171 3.0727 6.8651 H 1 noname 0.0000 54 H28 5.7109 -2.2256 9.0824 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 13 1 3 2 13 2 4 3 14 1 5 3 44 1 6 4 5 1 7 4 6 1 8 4 10 1 9 4 11 1 10 5 7 1 11 5 12 1 12 5 27 1 13 6 8 1 14 6 28 1 15 6 29 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 9 1 20 8 32 1 21 8 33 1 22 9 34 1 23 9 35 1 24 10 38 1 25 10 39 1 26 10 40 1 27 11 36 1 28 11 37 1 29 11 41 1 30 12 42 1 31 12 43 1 32 13 14 1 33 14 15 1 34 14 16 1 35 15 17 2 36 15 19 1 37 16 18 2 38 16 20 1 39 17 22 1 40 17 45 1 41 18 21 1 42 18 46 1 43 19 24 2 44 19 47 1 45 20 23 2 46 20 48 1 47 21 25 2 48 21 49 1 49 22 26 2 50 22 50 1 51 23 25 1 52 23 51 1 53 24 26 1 54 24 52 1 55 25 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1