@MOLECULE 73425485 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 1.4465 -0.6158 -0.3956 O.3 1 noname -0.2058 2 O2 2.5095 1.2783 -0.9171 O.2 1 noname -0.2528 3 O3 5.4008 4.9125 1.8399 O.3 1 noname -0.2590 4 O4 5.2591 4.7606 -0.9537 O.3 1 noname -0.2670 5 O5 1.6030 -6.1425 -3.1060 O.3 1 noname -0.2674 6 O6 2.3380 -8.4098 -1.6766 O.3 1 noname -0.2760 7 O7 2.8112 3.7231 1.1421 O.3 1 noname -0.3855 8 O8 3.3768 7.1522 3.8005 O.3 1 noname -0.3934 9 O9 -2.0082 5.3031 1.4371 O.3 1 noname -0.2672 10 O10 -2.2291 5.7408 4.1759 O.3 1 noname -0.2760 11 C1 3.3126 -2.0268 -0.4955 C.3 1 noname -0.0006 12 C2 3.7551 -0.6366 0.0187 C.3 1 noname 0.0544 13 C3 1.7780 -1.9860 -0.2724 C.3 1 noname 0.0603 14 C4 3.9231 -3.2771 0.1889 C.3 1 noname -0.0219 15 C5 5.1365 -0.1475 -0.4928 C.3 1 noname -0.0152 16 C6 2.5644 0.1225 -0.4360 C.2 1 noname 0.1420 17 C7 5.4416 1.1733 0.0560 C.2 1 noname -0.0559 18 C8 3.5112 -4.6089 -0.3465 C.2 1 noname -0.0577 19 C9 5.1971 2.3228 -0.7261 C.2 1 noname -0.0176 20 C10 5.8823 1.2889 1.3871 C.2 1 noname -0.0587 21 C11 2.7667 -4.7735 -1.5457 C.2 1 noname -0.0185 22 C12 3.8524 -5.7685 0.3866 C.2 1 noname -0.0596 23 C13 5.3103 3.6117 -0.1703 C.2 1 noname 0.0274 24 C14 5.9188 2.5570 1.9668 C.2 1 noname -0.0201 25 C15 5.5615 3.7006 1.2217 C.2 1 noname 0.0257 26 C16 2.3518 -6.0402 -1.9818 C.2 1 noname 0.0244 27 C17 3.4642 -7.0449 -0.0665 C.2 1 noname -0.0229 28 C18 4.1975 5.0846 2.6391 C.3 1 noname 0.1174 29 C19 2.7124 -7.1821 -1.2477 C.2 1 noname 0.0236 30 C20 2.8547 4.9674 1.8079 C.3 1 noname 0.1081 31 C21 4.4953 6.4839 3.2239 C.3 1 noname 0.0729 32 C22 1.5228 5.0581 2.4686 C.2 1 noname -0.0447 33 C23 0.3546 5.1061 1.6670 C.2 1 noname -0.0100 34 C24 1.3611 5.0894 3.8801 C.2 1 noname -0.0510 35 C25 3.9836 5.1969 -1.5210 C.3 1 noname 0.0424 36 C26 0.2264 -6.0652 -2.7665 C.3 1 noname 0.0424 37 C27 -0.9220 5.2724 2.2467 C.2 1 noname 0.0270 38 C28 0.0966 5.3768 4.4302 C.2 1 noname -0.0204 39 C29 -1.0384 5.4571 3.6253 C.2 1 noname 0.0243 40 C30 -2.5094 3.9853 1.2674 C.3 1 noname 0.0424 41 H1 3.5315 -2.0706 -1.5692 H 1 noname 0.0338 42 H2 3.7778 -0.6394 1.1147 H 1 noname 0.0416 43 H3 1.2811 -2.5523 -1.0602 H 1 noname 0.0576 44 H4 1.4807 -2.3380 0.7154 H 1 noname 0.0576 45 H5 3.7239 -3.2386 1.2598 H 1 noname 0.0320 46 H6 5.0092 -3.2532 0.0998 H 1 noname 0.0320 47 H7 5.1229 -0.0942 -1.5814 H 1 noname 0.0324 48 H8 5.8655 -0.8514 -0.0914 H 1 noname 0.0324 49 H9 4.8818 2.2207 -1.6914 H 1 noname 0.0654 50 H10 6.1834 0.4674 1.9371 H 1 noname 0.0626 51 H11 2.4978 -3.9789 -2.1266 H 1 noname 0.0654 52 H12 4.3795 -5.7062 1.2627 H 1 noname 0.0626 53 H13 6.1828 2.6445 2.9434 H 1 noname 0.0651 54 H14 3.7267 -7.8747 0.4688 H 1 noname 0.0651 55 H15 4.2124 4.3971 3.4891 H 1 noname 0.0664 56 H16 2.9078 5.7379 1.0318 H 1 noname 0.0680 57 H17 4.9366 7.1141 2.4517 H 1 noname 0.0592 58 H18 5.2678 6.3641 3.9835 H 1 noname 0.0592 59 H19 2.6697 -9.0889 -1.0528 H 1 noname 0.2183 60 H20 0.4275 5.0349 0.6474 H 1 noname 0.0654 61 H21 2.1598 4.9382 4.4969 H 1 noname 0.0627 62 H22 4.1361 6.1074 -2.1004 H 1 noname 0.0535 63 H23 3.2758 5.3930 -0.7155 H 1 noname 0.0535 64 H24 3.5882 4.4153 -2.1698 H 1 noname 0.0535 65 H25 2.8487 2.9986 1.8009 H 1 noname 0.2110 66 H26 -0.3761 -6.1474 -3.6711 H 1 noname 0.0535 67 H27 -0.0263 -6.8786 -2.0864 H 1 noname 0.0535 68 H28 0.0249 -5.1101 -2.2814 H 1 noname 0.0535 69 H29 3.6592 8.0260 4.1429 H 1 noname 0.2101 70 H30 0.0367 5.5497 5.4348 H 1 noname 0.0651 71 H31 -2.1260 5.8369 5.1457 H 1 noname 0.2183 72 H32 -3.3831 4.0100 0.6162 H 1 noname 0.0535 73 H33 -2.7907 3.5758 2.2375 H 1 noname 0.0535 74 H34 -1.7390 3.3587 0.8181 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 35 1 8 5 26 1 9 5 36 1 10 6 29 1 11 6 59 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 18 1 30 14 45 1 31 14 46 1 32 15 17 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 33 2 61 32 34 1 62 33 37 1 63 33 60 1 64 34 38 2 65 34 61 1 66 35 62 1 67 35 63 1 68 35 64 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