@MOLECULE 57357863 66 65 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2743 5.6733 -1.1650 O.3 1 noname -0.3825 2 O2 -6.0405 7.6087 -0.0720 O.2 1 noname -0.2880 3 O3 -2.9427 5.0596 1.2384 O.3 1 noname -0.3901 4 C1 -11.2015 -2.1425 1.0165 C.3 1 noname -0.0533 5 C2 -12.5970 -2.7575 1.1403 C.3 1 noname -0.0533 6 C3 -11.3232 -0.6223 0.8946 C.3 1 noname -0.0533 7 C4 -12.4753 -4.2778 1.2622 C.3 1 noname -0.0533 8 C5 -9.9277 -0.0073 0.7707 C.3 1 noname -0.0533 9 C6 -13.8708 -4.8928 1.3861 C.3 1 noname -0.0533 10 C7 -10.0494 1.5130 0.6488 C.3 1 noname -0.0533 11 C8 -13.7491 -6.4131 1.5080 C.3 1 noname -0.0533 12 C9 -8.6539 2.1280 0.5250 C.3 1 noname -0.0533 13 C10 -15.1446 -7.0281 1.6318 C.3 1 noname -0.0533 14 C11 -8.7756 3.6483 0.4031 C.3 1 noname -0.0529 15 C12 -15.0229 -8.5484 1.7537 C.3 1 noname -0.0533 16 C13 -7.3801 4.2633 0.2792 C.3 1 noname -0.0463 17 C14 -16.4184 -9.1634 1.8776 C.3 1 noname -0.0535 18 C15 -7.5018 5.7836 0.1573 C.3 1 noname 0.0089 19 C16 -16.2968 -10.6836 1.9995 C.3 1 noname -0.0561 20 C17 -6.1701 6.3704 0.0391 C.2 1 noname 0.1551 21 C18 -4.9900 5.5110 0.0507 C.3 1 noname 0.1377 22 C19 -4.0906 5.8955 1.2272 C.3 1 noname 0.0843 23 C20 -17.6922 -11.2986 2.1234 C.3 1 noname -0.0654 24 C21 -4.8617 5.7206 2.5370 C.3 1 noname -0.0359 25 H1 -10.7068 -2.5397 0.1301 H 1 noname 0.0266 26 H2 -10.6154 -2.3903 1.9014 H 1 noname 0.0266 27 H3 -13.1831 -2.5097 0.2554 H 1 noname 0.0266 28 H4 -13.0917 -2.3604 2.0267 H 1 noname 0.0266 29 H5 -11.9093 -0.3745 0.0096 H 1 noname 0.0266 30 H6 -11.8179 -0.2251 1.7809 H 1 noname 0.0266 31 H7 -11.9806 -4.6750 0.3759 H 1 noname 0.0266 32 H8 -11.8892 -4.5256 2.1472 H 1 noname 0.0266 33 H9 -9.4330 -0.4044 -0.1156 H 1 noname 0.0266 34 H10 -9.3416 -0.2550 1.6557 H 1 noname 0.0266 35 H11 -14.4569 -4.6450 0.5011 H 1 noname 0.0266 36 H12 -14.3655 -4.4957 2.2724 H 1 noname 0.0266 37 H13 -10.6355 1.7608 -0.2362 H 1 noname 0.0266 38 H14 -10.5441 1.9102 1.5352 H 1 noname 0.0266 39 H15 -13.2544 -6.8102 0.6216 H 1 noname 0.0266 40 H16 -13.1630 -6.6609 2.3930 H 1 noname 0.0266 41 H17 -8.1592 1.7309 -0.3614 H 1 noname 0.0266 42 H18 -8.0678 1.8802 1.4099 H 1 noname 0.0266 43 H19 -15.7307 -6.7803 0.7469 H 1 noname 0.0266 44 H20 -15.6393 -6.6310 2.5182 H 1 noname 0.0266 45 H21 -9.3617 3.8961 -0.4819 H 1 noname 0.0267 46 H22 -9.2703 4.0454 1.2894 H 1 noname 0.0267 47 H23 -14.5282 -8.9455 0.8674 H 1 noname 0.0266 48 H24 -14.4368 -8.7962 2.6387 H 1 noname 0.0266 49 H25 -6.8854 3.8662 -0.6072 H 1 noname 0.0271 50 H26 -6.7940 4.0155 1.1642 H 1 noname 0.0271 51 H27 -17.0045 -8.9156 0.9926 H 1 noname 0.0266 52 H28 -16.9131 -8.7662 2.7640 H 1 noname 0.0266 53 H29 -8.0879 6.0314 -0.7277 H 1 noname 0.0347 54 H30 -7.9965 6.1807 1.0437 H 1 noname 0.0347 55 H31 -15.8020 -11.0808 1.1131 H 1 noname 0.0264 56 H32 -15.7106 -10.9314 2.8845 H 1 noname 0.0264 57 H33 -5.2990 4.4709 0.1543 H 1 noname 0.0710 58 H34 -3.7816 6.9356 1.1235 H 1 noname 0.0629 59 H35 -17.6055 -12.3817 2.2102 H 1 noname 0.0230 60 H36 -18.2783 -11.0509 1.2384 H 1 noname 0.0230 61 H37 -18.1869 -10.9015 3.0097 H 1 noname 0.0230 62 H38 -5.7428 6.3623 2.5284 H 1 noname 0.0258 63 H39 -5.1707 4.6805 2.6407 H 1 noname 0.0258 64 H40 -4.2209 5.9946 3.3752 H 1 noname 0.0258 65 H41 -4.8504 5.4270 -1.9186 H 1 noname 0.2111 66 H42 -2.3667 5.3059 1.9920 H 1 noname 0.2105 @BOND 1 1 21 1 2 1 65 1 3 2 20 2 4 3 22 1 5 3 66 1 6 4 5 1 7 4 6 1 8 4 25 1 9 4 26 1 10 5 7 1 11 5 27 1 12 5 28 1 13 6 8 1 14 6 29 1 15 6 30 1 16 7 9 1 17 7 31 1 18 7 32 1 19 8 10 1 20 8 33 1 21 8 34 1 22 9 11 1 23 9 35 1 24 9 36 1 25 10 12 1 26 10 37 1 27 10 38 1 28 11 13 1 29 11 39 1 30 11 40 1 31 12 14 1 32 12 41 1 33 12 42 1 34 13 15 1 35 13 43 1 36 13 44 1 37 14 16 1 38 14 45 1 39 14 46 1 40 15 17 1 41 15 47 1 42 15 48 1 43 16 18 1 44 16 49 1 45 16 50 1 46 17 19 1 47 17 51 1 48 17 52 1 49 18 20 1 50 18 53 1 51 18 54 1 52 19 23 1 53 19 55 1 54 19 56 1 55 20 21 1 56 21 22 1 57 21 57 1 58 22 24 1 59 22 58 1 60 23 59 1 61 23 60 1 62 23 61 1 63 24 62 1 64 24 63 1 65 24 64 1 @SUBSTRUCTURE 1 noname 1