@MOLECULE 86301316 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1332 -1.0640 2.9864 O.3 1 noname 0.0000 2 O2 -2.7214 -2.2080 2.9454 O.3 1 noname 0.0000 3 O3 -1.4793 0.8617 2.7768 O.2 1 noname 0.0000 4 O4 6.6580 -0.1617 4.7958 O.3 1 noname 0.0000 5 O5 5.0112 1.3176 5.2107 O.2 1 noname 0.0000 6 N1 3.0154 -0.1626 4.4825 N.3 1 noname 0.0000 7 C1 2.0106 -1.1083 4.0405 C.3 1 noname 0.0000 8 C2 0.8254 -0.2326 3.6645 C.3 1 noname 0.0000 9 C3 2.9172 0.9744 3.5603 C.3 1 noname 0.0000 10 C4 1.5695 0.8375 2.8460 C.3 1 noname 0.0000 11 C5 -3.6972 -0.3604 1.6674 C.3 1 noname 0.0000 12 C6 4.3403 -0.7701 4.3678 C.3 1 noname 0.0000 13 C7 -2.4162 -1.2532 1.9131 C.3 1 noname 0.0000 14 C8 2.6821 0.2895 5.8323 C.3 1 noname 0.0000 15 C9 -4.9544 -1.0747 1.1457 C.3 1 noname 0.0000 16 C10 -4.2952 0.3652 2.8879 C.3 1 noname 0.0000 17 C11 -5.5750 0.9766 2.3315 C.3 1 noname 0.0000 18 C12 -6.1049 -0.0868 1.3666 C.3 1 noname 0.0000 19 C13 -1.3265 -0.3649 2.5912 C.2 1 noname 0.0000 20 C14 -1.9636 -1.9455 0.6275 C.2 1 noname 0.0000 21 C15 5.3528 0.1828 4.8132 C.2 1 noname 0.0000 22 C16 -1.0718 -1.3136 -0.3227 C.2 1 noname 0.0000 23 C17 -2.4608 -3.2777 0.3283 C.2 1 noname 0.0000 24 C18 -0.6611 -1.9921 -1.5151 C.2 1 noname 0.0000 25 C19 -2.0705 -3.9641 -0.8573 C.2 1 noname 0.0000 26 C20 -1.1695 -3.3062 -1.7525 C.2 1 noname 0.0000 27 C21 7.5535 0.4009 5.7433 C.3 1 noname 0.0000 28 C22 8.9603 -0.1520 5.5064 C.3 1 noname 0.0000 29 H1 1.7333 -1.7583 4.8704 H 1 noname 0.0000 30 H2 2.3699 -1.6329 3.1552 H 1 noname 0.0000 31 H3 0.4327 0.2428 4.5734 H 1 noname 0.0000 32 H4 2.9349 1.9049 4.1276 H 1 noname 0.0000 33 H5 3.7088 0.9686 2.8110 H 1 noname 0.0000 34 H6 1.0288 1.7820 2.9062 H 1 noname 0.0000 35 H7 1.7311 0.4720 1.8319 H 1 noname 0.0000 36 H8 -3.4820 0.3973 0.9139 H 1 noname 0.0000 37 H9 4.3849 -1.6646 4.9891 H 1 noname 0.0000 38 H10 4.5275 -1.0399 3.3285 H 1 noname 0.0000 39 H11 -5.1309 -1.9754 1.7337 H 1 noname 0.0000 40 H12 -4.8599 -1.3811 0.1039 H 1 noname 0.0000 41 H13 -4.5460 -0.3648 3.6575 H 1 noname 0.0000 42 H14 -3.6205 1.1013 3.3248 H 1 noname 0.0000 43 H15 3.4336 1.0019 6.1728 H 1 noname 0.0000 44 H16 1.7037 0.7700 5.8233 H 1 noname 0.0000 45 H17 2.6604 -0.5662 6.5071 H 1 noname 0.0000 46 H18 -6.9467 -0.6060 1.8248 H 1 noname 0.0000 47 H19 -6.4135 0.4039 0.4435 H 1 noname 0.0000 48 H20 -6.2903 1.1215 3.1411 H 1 noname 0.0000 49 H21 -5.3322 1.8821 1.7753 H 1 noname 0.0000 50 H22 -1.9371 -2.7715 3.1115 H 1 noname 0.0000 51 H23 -0.7307 -0.3699 -0.1397 H 1 noname 0.0000 52 H24 -3.1018 -3.7302 0.9800 H 1 noname 0.0000 53 H25 -0.0232 -1.5495 -2.1766 H 1 noname 0.0000 54 H26 -2.4236 -4.8989 -1.0622 H 1 noname 0.0000 55 H27 -0.8771 -3.7967 -2.5977 H 1 noname 0.0000 56 H28 7.2264 0.1424 6.7504 H 1 noname 0.0000 57 H29 7.5659 1.4852 5.6324 H 1 noname 0.0000 58 H30 9.6477 0.2799 6.2337 H 1 noname 0.0000 59 H31 8.9480 -1.2363 5.6173 H 1 noname 0.0000 60 H32 9.2874 0.1065 4.4993 H 1 noname 0.0000 @BOND 1 8 1 1 2 1 19 1 3 13 2 1 4 2 50 1 5 3 19 2 6 4 21 1 7 4 27 1 8 5 21 2 9 6 7 1 10 6 9 1 11 6 12 1 12 6 14 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 10 1 17 8 31 1 18 9 10 1 19 9 32 1 20 9 33 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 15 1 25 11 16 1 26 11 36 1 27 12 21 1 28 12 37 1 29 12 38 1 30 13 19 1 31 13 20 1 32 14 43 1 33 14 44 1 34 14 45 1 35 15 18 1 36 15 39 1 37 15 40 1 38 16 17 1 39 16 41 1 40 16 42 1 41 17 18 1 42 17 48 1 43 17 49 1 44 18 46 1 45 18 47 1 46 20 22 2 47 20 23 1 48 22 24 1 49 22 51 1 50 23 25 2 51 23 52 1 52 24 26 2 53 24 53 1 54 25 26 1 55 25 54 1 56 26 55 1 57 27 28 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @SUBSTRUCTURE 1 noname 1