@MOLECULE 76968014 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 6.5436 0.1944 -5.5752 O.3 1 noname -0.2047 2 O2 8.6488 0.4218 -6.3425 O.2 1 noname -0.2519 3 O3 4.4523 -0.6789 -3.0290 O.3 1 noname -0.3954 4 O4 5.0793 -3.7046 -5.8334 O.3 1 noname -0.3954 5 O5 7.6308 -3.3203 -3.6059 O.3 1 noname -0.3954 6 C1 5.0366 0.1275 -9.8257 C.3 1 noname -0.0218 7 C2 6.0243 -0.3418 -8.6351 C.3 1 noname -0.0203 8 C3 6.9031 0.8099 -7.9821 C.3 1 noname 0.0569 9 C4 4.1613 -1.1024 -10.3896 C.3 1 noname -0.0108 10 C5 4.1255 1.2906 -9.2732 C.3 1 noname -0.0469 11 C6 6.7460 -1.7034 -8.8887 C.3 1 noname -0.0451 12 C7 6.1078 2.1494 -7.8370 C.3 1 noname -0.0381 13 C8 4.5633 2.0397 -7.9797 C.3 1 noname -0.0517 14 C9 4.9901 -2.3525 -10.4120 C.2 1 noname -0.0632 15 C10 5.6965 -2.7911 -9.2306 C.3 1 noname -0.0311 16 C11 5.8000 0.8151 -11.0004 C.3 1 noname -0.0588 17 C12 3.3456 -0.8929 -11.7323 C.3 1 noname -0.0273 18 C13 8.2049 1.1836 -8.7353 C.3 1 noname -0.0499 19 C14 7.4198 0.4595 -6.5674 C.2 1 noname 0.1434 20 C15 5.2274 -3.0602 -11.5228 C.2 1 noname -0.0601 21 C16 3.8050 -1.7271 -12.8555 C.2 1 noname -0.0700 22 C17 4.6895 -2.7293 -12.7205 C.2 1 noname -0.0619 23 C18 5.0756 -3.4713 -13.8804 C.3 1 noname -0.0222 24 C19 6.9021 -0.6989 -4.5312 C.3 1 noname 0.0686 25 C20 5.9265 -1.8773 -4.5109 C.3 1 noname 0.0636 26 C21 6.2962 -2.8114 -14.5250 C.3 1 noname -0.0587 27 C22 5.4250 -4.9049 -13.4757 C.3 1 noname -0.0587 28 C23 6.3128 -2.8399 -3.3860 C.3 1 noname 0.0555 29 C24 4.5063 -1.3597 -4.2739 C.3 1 noname 0.0555 30 C25 5.9848 -2.6109 -5.8523 C.3 1 noname 0.0555 31 H1 5.3518 -0.6325 -7.8135 H 1 noname 0.0319 32 H2 3.3552 -1.2752 -9.6719 H 1 noname 0.0357 33 H3 3.1047 0.9274 -9.1549 H 1 noname 0.0272 34 H4 4.0991 2.0225 -10.0804 H 1 noname 0.0272 35 H5 7.2944 -1.9963 -7.9934 H 1 noname 0.0273 36 H6 7.4355 -1.5621 -9.7211 H 1 noname 0.0273 37 H7 6.3523 2.6156 -6.8826 H 1 noname 0.0277 38 H8 6.4337 2.7732 -8.6694 H 1 noname 0.0277 39 H9 4.1259 3.0381 -7.9725 H 1 noname 0.0267 40 H10 4.2141 1.4482 -7.1334 H 1 noname 0.0267 41 H11 4.9940 -2.8910 -8.4032 H 1 noname 0.0313 42 H12 6.2325 -3.7211 -9.4204 H 1 noname 0.0313 43 H13 5.0891 1.1103 -11.7722 H 1 noname 0.0236 44 H14 6.3198 1.6981 -10.6285 H 1 noname 0.0236 45 H15 6.5241 0.1174 -11.4210 H 1 noname 0.0236 46 H16 2.2880 -1.0820 -11.5481 H 1 noname 0.0316 47 H17 3.3421 0.1554 -12.0307 H 1 noname 0.0316 48 H18 8.7203 1.9792 -8.1973 H 1 noname 0.0241 49 H19 7.9578 1.5256 -9.7403 H 1 noname 0.0241 50 H20 8.8522 0.3089 -8.7980 H 1 noname 0.0241 51 H21 5.8170 -3.8535 -11.4668 H 1 noname 0.0625 52 H22 3.4430 -1.5394 -13.7576 H 1 noname 0.0579 53 H23 4.2513 -3.4858 -14.5935 H 1 noname 0.0346 54 H24 6.8606 -0.1763 -3.5756 H 1 noname 0.0581 55 H25 7.9138 -1.0677 -4.7000 H 1 noname 0.0581 56 H26 5.7193 -5.4705 -14.3598 H 1 noname 0.0236 57 H27 4.5554 -5.3750 -13.0165 H 1 noname 0.0236 58 H28 6.2493 -4.8905 -12.7626 H 1 noname 0.0236 59 H29 6.5905 -3.3770 -15.4091 H 1 noname 0.0236 60 H30 6.0472 -1.7902 -14.8133 H 1 noname 0.0236 61 H31 7.1204 -2.7970 -13.8119 H 1 noname 0.0236 62 H32 3.8113 -2.1993 -4.2594 H 1 noname 0.0571 63 H33 4.2311 -0.6740 -5.0753 H 1 noname 0.0571 64 H34 5.6178 -3.6794 -3.3715 H 1 noname 0.0571 65 H35 6.2713 -2.3173 -2.4304 H 1 noname 0.0571 66 H36 5.7096 -1.9252 -6.6536 H 1 noname 0.0571 67 H37 6.9965 -2.9797 -6.0211 H 1 noname 0.0571 68 H38 5.1166 -4.1745 -6.6926 H 1 noname 0.2100 69 H39 7.8783 -3.9368 -2.8854 H 1 noname 0.2100 70 H40 3.5426 -0.3473 -2.8772 H 1 noname 0.2100 @BOND 1 1 19 1 2 1 24 1 3 2 19 2 4 3 29 1 5 3 70 1 6 4 30 1 7 4 68 1 8 5 28 1 9 5 69 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 16 1 14 7 8 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 18 1 19 8 19 1 20 9 14 1 21 9 17 1 22 9 32 1 23 10 13 1 24 10 33 1 25 10 34 1 26 11 15 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 37 1 31 12 38 1 32 13 39 1 33 13 40 1 34 14 15 1 35 14 20 2 36 15 41 1 37 15 42 1 38 16 43 1 39 16 44 1 40 16 45 1 41 17 21 1 42 17 46 1 43 17 47 1 44 18 48 1 45 18 49 1 46 18 50 1 47 20 22 1 48 20 51 1 49 21 22 2 50 21 52 1 51 22 23 1 52 23 26 1 53 23 27 1 54 23 53 1 55 24 25 1 56 24 54 1 57 24 55 1 58 25 28 1 59 25 29 1 60 25 30 1 61 26 59 1 62 26 60 1 63 26 61 1 64 27 56 1 65 27 57 1 66 27 58 1 67 28 64 1 68 28 65 1 69 29 62 1 70 29 63 1 71 30 66 1 72 30 67 1 @SUBSTRUCTURE 1 noname 1