@MOLECULE 73425454 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 8.3484 -2.2611 1.3284 O.3 1 noname -0.2058 2 O2 6.7684 -3.7867 1.7324 O.2 1 noname -0.2528 3 O3 2.5684 3.2418 -1.3846 O.3 1 noname -0.2590 4 O4 2.1747 2.1130 1.2658 O.3 1 noname -0.2670 5 O5 0.2776 -2.5466 1.2634 O.3 1 noname -0.2674 6 O6 0.9406 -5.2271 1.6557 O.3 1 noname -0.2760 7 O7 0.9672 4.0898 -3.5432 O.3 1 noname -0.3855 8 O8 3.2303 2.6472 -4.2642 O.3 1 noname -0.3934 9 O9 -3.7586 5.0000 -1.6135 O.3 1 noname -0.2672 10 O10 -3.2272 4.6727 1.1347 O.3 1 noname -0.2760 11 C1 7.1547 -0.3628 0.9054 C.3 1 noname -0.0006 12 C2 6.1172 -1.4740 1.2625 C.3 1 noname 0.0544 13 C3 8.4839 -0.8623 1.4669 C.3 1 noname 0.0603 14 C4 6.8970 1.0421 1.4843 C.3 1 noname -0.0219 15 C5 4.9978 -1.5755 0.1732 C.3 1 noname -0.0152 16 C6 7.0542 -2.6119 1.4162 C.2 1 noname 0.1420 17 C7 5.7742 1.6900 0.7956 C.2 1 noname -0.0561 18 C8 3.8828 -2.4976 0.4785 C.2 1 noname -0.0575 19 C9 4.4828 1.5959 1.3421 C.2 1 noname -0.0177 20 C10 5.9754 2.3621 -0.4338 C.2 1 noname -0.0588 21 C11 2.5665 -2.0493 0.7242 C.2 1 noname -0.0184 22 C12 4.1374 -3.8831 0.5154 C.2 1 noname -0.0595 23 C13 3.3826 2.1404 0.6544 C.2 1 noname 0.0274 24 C14 4.8873 2.9504 -1.0939 C.2 1 noname -0.0201 25 C15 3.5903 2.7653 -0.6110 C.2 1 noname 0.0257 26 C16 1.5531 -2.9707 1.0828 C.2 1 noname 0.0245 27 C17 3.1720 -4.7815 0.9814 C.2 1 noname -0.0228 28 C18 1.9004 2.2566 -2.2173 C.3 1 noname 0.1174 29 C19 1.8725 -4.3310 1.2548 C.2 1 noname 0.0236 30 C20 0.5889 2.9288 -2.7764 C.3 1 noname 0.1081 31 C21 2.7963 1.6630 -3.3386 C.3 1 noname 0.0729 32 C22 -0.4494 3.3467 -1.7707 C.2 1 noname -0.0447 33 C23 1.9384 3.3319 1.9759 C.3 1 noname 0.0424 34 C24 -1.6445 4.0186 -2.1743 C.2 1 noname -0.0100 35 C25 -0.3171 3.0631 -0.4001 C.2 1 noname -0.0510 36 C26 -0.4245 -2.6200 0.0313 C.3 1 noname 0.0424 37 C27 -2.5876 4.4502 -1.2146 C.2 1 noname 0.0270 38 C28 -1.1817 3.5861 0.5501 C.2 1 noname -0.0204 39 C29 -2.3512 4.2713 0.1735 C.2 1 noname 0.0243 40 C30 -3.6020 6.4055 -1.7424 C.3 1 noname 0.0424 41 H1 7.3123 -0.2984 -0.1779 H 1 noname 0.0338 42 H2 5.6432 -1.2927 2.2365 H 1 noname 0.0416 43 H3 8.5507 -0.6066 2.5244 H 1 noname 0.0576 44 H4 9.3556 -0.4548 0.9548 H 1 noname 0.0576 45 H5 6.6730 0.9614 2.5479 H 1 noname 0.0320 46 H6 7.7942 1.6194 1.2607 H 1 noname 0.0320 47 H7 4.6011 -0.5816 -0.0338 H 1 noname 0.0324 48 H8 5.5231 -1.9426 -0.7085 H 1 noname 0.0324 49 H9 4.3199 1.1364 2.2483 H 1 noname 0.0654 50 H10 6.8955 2.4002 -0.8759 H 1 noname 0.0626 51 H11 2.3191 -1.0633 0.6396 H 1 noname 0.0654 52 H12 5.0253 -4.2646 0.1945 H 1 noname 0.0626 53 H13 5.0435 3.5112 -1.9406 H 1 noname 0.0651 54 H14 3.4218 -5.7613 1.1072 H 1 noname 0.0651 55 H15 1.6441 1.3755 -1.6180 H 1 noname 0.0664 56 H16 0.1011 2.2049 -3.4406 H 1 noname 0.0680 57 H17 2.2478 0.8835 -3.8675 H 1 noname 0.0592 58 H18 3.6763 1.2158 -2.8762 H 1 noname 0.0592 59 H19 -1.8545 4.1481 -3.1839 H 1 noname 0.0654 60 H20 0.9624 3.2875 2.4592 H 1 noname 0.0535 61 H21 1.9606 4.1690 1.2783 H 1 noname 0.0535 62 H22 2.7121 3.4680 2.7315 H 1 noname 0.0535 63 H23 0.3650 2.4223 -0.0631 H 1 noname 0.0627 64 H24 1.3479 -6.1162 1.7181 H 1 noname 0.2183 65 H25 1.4483 4.7196 -2.9667 H 1 noname 0.2110 66 H26 -1.4496 -2.2791 0.1764 H 1 noname 0.0535 67 H27 -0.4311 -3.6510 -0.3223 H 1 noname 0.0535 68 H28 0.0682 -1.9861 -0.7060 H 1 noname 0.0535 69 H29 3.7900 2.2265 -4.9499 H 1 noname 0.2101 70 H30 -0.9796 3.4573 1.5287 H 1 noname 0.0651 71 H31 -2.8659 4.4523 2.0186 H 1 noname 0.2183 72 H32 -4.5449 6.8482 -2.0636 H 1 noname 0.0535 73 H33 -3.3110 6.8284 -0.7808 H 1 noname 0.0535 74 H34 -2.8300 6.6188 -2.4817 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 16 1 3 2 16 2 4 3 25 1 5 3 28 1 6 4 23 1 7 4 33 1 8 5 26 1 9 5 36 1 10 6 29 1 11 6 64 1 12 7 30 1 13 7 65 1 14 8 31 1 15 8 69 1 16 9 37 1 17 9 40 1 18 10 39 1 19 10 71 1 20 11 12 1 21 11 13 1 22 11 14 1 23 11 41 1 24 12 15 1 25 12 16 1 26 12 42 1 27 13 43 1 28 13 44 1 29 14 17 1 30 14 45 1 31 14 46 1 32 15 18 1 33 15 47 1 34 15 48 1 35 17 19 2 36 17 20 1 37 18 21 2 38 18 22 1 39 19 23 1 40 19 49 1 41 20 24 2 42 20 50 1 43 21 26 1 44 21 51 1 45 22 27 2 46 22 52 1 47 23 25 2 48 24 25 1 49 24 53 1 50 26 29 2 51 27 29 1 52 27 54 1 53 28 30 1 54 28 31 1 55 28 55 1 56 30 32 1 57 30 56 1 58 31 57 1 59 31 58 1 60 32 34 2 61 32 35 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 37 1 66 34 59 1 67 35 38 2 68 35 63 1 69 36 66 1 70 36 67 1 71 36 68 1 72 37 39 2 73 38 39 1 74 38 70 1 75 40 72 1 76 40 73 1 77 40 74 1 @SUBSTRUCTURE 1 noname 1