@MOLECULE 76971159 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.6480 4.1530 -0.7193 O.3 1 noname -0.3924 2 O2 -3.1157 -0.7479 -5.6348 O.3 1 noname -0.1541 3 O3 -4.7055 0.4989 -4.5628 O.2 1 noname -0.2546 4 C1 3.8038 3.2309 -2.1637 C.3 1 noname -0.0034 5 C2 2.5417 3.9961 -2.6742 C.3 1 noname -0.0300 6 C3 1.7528 3.2345 -3.7912 C.3 1 noname -0.0307 7 C4 1.2424 1.8890 -3.1234 C.3 1 noname 0.0139 8 C5 4.2658 4.2337 -1.0588 C.3 1 noname 0.0598 9 C6 3.3707 1.8372 -1.6075 C.3 1 noname -0.0445 10 C7 3.0156 5.4616 -2.8377 C.3 1 noname -0.0471 11 C8 2.4757 1.0504 -2.6109 C.3 1 noname -0.0454 12 C9 3.8860 5.6517 -1.5688 C.3 1 noname -0.0261 13 C10 0.6456 4.1447 -4.3870 C.3 1 noname -0.0455 14 C11 4.9184 2.9895 -3.2502 C.3 1 noname -0.0569 15 C12 0.1960 1.1798 -3.9116 C.2 1 noname -0.0623 16 C13 -0.6739 3.4331 -4.7183 C.3 1 noname 0.0080 17 C14 -0.7629 1.9396 -4.6412 C.2 1 noname -0.0523 18 C15 0.0375 -0.2374 -3.8654 C.2 1 noname -0.0610 19 C16 -1.8530 1.2991 -5.2868 C.2 1 noname -0.0208 20 C17 -1.0595 -0.8673 -4.4597 C.2 1 noname -0.0291 21 C18 -2.0280 -0.1087 -5.1413 C.2 1 noname -0.0103 22 C19 -2.8142 2.0774 -6.1263 C.3 1 noname 0.0110 23 C20 -4.4156 -0.3170 -5.4754 C.2 1 noname 0.1015 24 C21 -5.4382 -0.8359 -6.2916 C.2 1 noname -0.0029 25 C22 -6.6625 -0.1130 -6.4642 C.2 1 noname -0.0048 26 C23 -5.2892 -2.1267 -6.8420 C.2 1 noname -0.0048 27 C24 -7.7785 -0.7387 -7.0140 C.2 1 noname -0.0425 28 C25 -6.4163 -2.7494 -7.3989 C.2 1 noname -0.0425 29 C26 -7.6523 -2.0752 -7.4756 C.2 1 noname -0.0344 30 H1 1.8103 4.0645 -1.8541 H 1 noname 0.0312 31 H2 2.4137 2.9701 -4.6289 H 1 noname 0.0312 32 H3 0.6862 2.1613 -2.2185 H 1 noname 0.0355 33 H4 3.6964 4.0454 -0.1382 H 1 noname 0.0605 34 H5 2.8027 1.9441 -0.6751 H 1 noname 0.0273 35 H6 4.2489 1.2292 -1.3762 H 1 noname 0.0273 36 H7 2.1864 6.1741 -2.8519 H 1 noname 0.0270 37 H8 3.5915 5.6011 -3.7530 H 1 noname 0.0270 38 H9 2.1517 0.1703 -2.0549 H 1 noname 0.0273 39 H10 3.0612 0.6918 -3.4677 H 1 noname 0.0273 40 H11 3.3108 6.1768 -0.7995 H 1 noname 0.0293 41 H12 4.7672 6.2466 -1.7994 H 1 noname 0.0293 42 H13 0.3671 4.9659 -3.7263 H 1 noname 0.0273 43 H14 1.0366 4.5970 -5.3103 H 1 noname 0.0273 44 H15 5.7543 2.4478 -2.8064 H 1 noname 0.0237 45 H16 4.5629 2.3822 -4.0819 H 1 noname 0.0237 46 H17 5.3082 3.9180 -3.6658 H 1 noname 0.0237 47 H18 -1.4897 3.8440 -4.1000 H 1 noname 0.0316 48 H19 -0.8511 3.7402 -5.7558 H 1 noname 0.0316 49 H20 5.7657 3.2449 -0.3722 H 1 noname 0.2104 50 H21 0.7148 -0.8505 -3.3801 H 1 noname 0.0626 51 H22 -1.1442 -1.8878 -4.3615 H 1 noname 0.0650 52 H23 -3.4652 2.6662 -5.5012 H 1 noname 0.0280 53 H24 -3.4106 1.3907 -6.7269 H 1 noname 0.0280 54 H25 -2.2626 2.7951 -6.7335 H 1 noname 0.0280 55 H26 -6.7772 0.8473 -6.1169 H 1 noname 0.0631 56 H27 -4.4281 -2.6544 -6.7630 H 1 noname 0.0631 57 H28 -8.6800 -0.2487 -7.0473 H 1 noname 0.0622 58 H29 -6.3304 -3.7355 -7.7242 H 1 noname 0.0622 59 H30 -8.4790 -2.5462 -7.8759 H 1 noname 0.0622 @BOND 1 8 1 1 2 1 49 1 3 2 21 1 4 2 23 1 5 3 23 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 6 1 11 5 10 1 12 5 30 1 13 6 7 1 14 6 13 1 15 6 31 1 16 7 11 1 17 7 15 1 18 7 32 1 19 8 12 1 20 8 33 1 21 9 11 1 22 9 34 1 23 9 35 1 24 10 12 1 25 10 36 1 26 10 37 1 27 11 38 1 28 11 39 1 29 12 40 1 30 12 41 1 31 13 16 1 32 13 42 1 33 13 43 1 34 14 44 1 35 14 45 1 36 14 46 1 37 15 17 2 38 15 18 1 39 16 17 1 40 16 47 1 41 16 48 1 42 17 19 1 43 18 20 2 44 18 50 1 45 19 21 2 46 19 22 1 47 20 21 1 48 20 51 1 49 22 52 1 50 22 53 1 51 22 54 1 52 23 24 1 53 24 25 2 54 24 26 1 55 25 27 1 56 25 55 1 57 26 28 2 58 26 56 1 59 27 29 2 60 27 57 1 61 28 29 1 62 28 58 1 63 29 59 1 @SUBSTRUCTURE 1 noname 1