@MOLECULE 76960722 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2013 7.3646 -3.4707 O.3 1 noname -0.2680 2 O2 1.1280 8.8169 -3.2986 O.3 1 noname -0.2672 3 O3 -6.9351 0.4605 4.2665 O.3 1 noname -0.2680 4 O4 -8.9367 2.1684 5.0401 O.3 1 noname -0.2672 5 N1 0.5067 5.5041 2.1090 N.3 1 noname -0.2917 6 N2 -4.4302 5.5833 2.1079 N.3 1 noname -0.3092 7 C1 -0.0757 5.0190 0.7901 C.3 1 noname 0.0393 8 C2 -1.5545 4.6000 0.9599 C.3 1 noname -0.0117 9 C3 -1.7980 4.0335 2.2574 C.2 1 noname -0.0628 10 C4 0.3316 4.6167 3.2969 C.3 1 noname 0.0202 11 C5 -0.9755 4.0109 3.3203 C.2 1 noname -0.0601 12 C6 1.9624 5.7564 2.0318 C.3 1 noname 0.0032 13 C7 0.1642 6.0395 -0.2962 C.2 1 noname -0.0511 14 C8 -3.0781 3.4592 2.3568 C.3 1 noname -0.0119 15 C9 2.3176 6.7803 0.9299 C.3 1 noname 0.0155 16 C10 -4.1598 4.3905 2.9763 C.3 1 noname 0.0362 17 C11 1.3710 6.8339 -0.2114 C.2 1 noname -0.0491 18 C12 -1.4135 3.3623 4.5172 C.3 1 noname -0.0333 19 C13 -5.4400 3.7245 3.3780 C.2 1 noname -0.0512 20 C14 -0.7135 6.2253 -1.4212 C.2 1 noname -0.0141 21 C15 1.7152 7.7750 -1.2270 C.2 1 noname -0.0215 22 C16 -5.3302 6.6245 2.6932 C.3 1 noname -0.0002 23 C17 -6.5178 4.6111 3.7576 C.2 1 noname -0.0492 24 C18 -6.4269 6.0953 3.6714 C.3 1 noname 0.0153 25 C19 -0.3748 7.1761 -2.4201 C.2 1 noname 0.0205 26 C20 -1.0024 1.8891 4.4787 C.3 1 noname -0.0616 27 C21 0.8259 7.9317 -2.3251 C.2 1 noname 0.0247 28 C22 -5.6006 2.2965 3.5040 C.2 1 noname -0.0141 29 C23 -7.7348 4.0851 4.2873 C.2 1 noname -0.0215 30 C24 -6.7876 1.7899 4.0834 C.2 1 noname 0.0205 31 C25 -7.8234 2.6788 4.4722 C.2 1 noname 0.0247 32 C26 -2.1426 8.3802 -3.1562 C.3 1 noname 0.0424 33 C27 1.8894 8.1696 -4.3074 C.3 1 noname 0.0424 34 C28 -6.4385 0.1012 5.5474 C.3 1 noname 0.0424 35 C29 -9.8873 1.8656 4.0297 C.3 1 noname 0.0424 36 H1 0.4362 4.1013 0.4811 H 1 noname 0.0521 37 H2 -2.1971 5.4687 0.8164 H 1 noname 0.0332 38 H3 -1.8819 3.9182 0.1750 H 1 noname 0.0332 39 H4 0.4799 5.1960 4.2082 H 1 noname 0.0478 40 H5 1.0857 3.8306 3.3351 H 1 noname 0.0478 41 H6 2.3196 6.1206 2.9950 H 1 noname 0.0434 42 H7 2.4352 4.8053 1.7870 H 1 noname 0.0434 43 H8 -3.4052 3.1278 1.3712 H 1 noname 0.0332 44 H9 -2.9988 2.6328 3.0632 H 1 noname 0.0332 45 H10 2.4103 7.7723 1.3720 H 1 noname 0.0329 46 H11 3.3264 6.6091 0.5543 H 1 noname 0.0329 47 H12 -3.7603 4.7659 3.9240 H 1 noname 0.0519 48 H13 -2.4984 3.4350 4.5936 H 1 noname 0.0310 49 H14 -0.9553 3.8450 5.3804 H 1 noname 0.0310 50 H15 -1.5713 5.6790 -1.5005 H 1 noname 0.0654 51 H16 -4.8072 5.2727 1.2102 H 1 noname 0.1228 52 H17 2.5752 8.3201 -1.1669 H 1 noname 0.0654 53 H18 -5.8022 7.1900 1.8898 H 1 noname 0.0431 54 H19 -4.7337 7.2997 3.3067 H 1 noname 0.0431 55 H20 -7.3965 6.5027 3.3849 H 1 noname 0.0329 56 H21 -6.2929 6.5112 4.6700 H 1 noname 0.0329 57 H22 -1.3362 1.3948 5.3910 H 1 noname 0.0234 58 H23 -1.4606 1.4065 3.6154 H 1 noname 0.0234 59 H24 0.0825 1.8165 4.4022 H 1 noname 0.0234 60 H25 -4.8702 1.6622 3.1806 H 1 noname 0.0654 61 H26 -8.5146 4.6981 4.5250 H 1 noname 0.0654 62 H27 -2.8100 8.5324 -4.0044 H 1 noname 0.0535 63 H28 -2.7248 8.0789 -2.2853 H 1 noname 0.0535 64 H29 -1.6156 9.3089 -2.9373 H 1 noname 0.0535 65 H30 2.1333 8.8843 -5.0934 H 1 noname 0.0535 66 H31 1.3096 7.3488 -4.7297 H 1 noname 0.0535 67 H32 2.8097 7.7786 -3.8734 H 1 noname 0.0535 68 H33 -6.5576 -0.9721 5.6953 H 1 noname 0.0535 69 H34 -6.9944 0.6378 6.3163 H 1 noname 0.0535 70 H35 -5.3823 0.3622 5.6139 H 1 noname 0.0535 71 H36 -10.7862 1.4535 4.4882 H 1 noname 0.0535 72 H37 -10.1414 2.7753 3.4856 H 1 noname 0.0535 73 H38 -9.4641 1.1357 3.3396 H 1 noname 0.0535 @BOND 1 1 25 1 2 1 32 1 3 2 27 1 4 2 33 1 5 3 30 1 6 3 34 1 7 4 31 1 8 4 35 1 9 5 7 1 10 5 10 1 11 5 12 1 12 6 16 1 13 6 22 1 14 6 51 1 15 7 8 1 16 7 13 1 17 7 36 1 18 8 9 1 19 8 37 1 20 8 38 1 21 9 11 2 22 9 14 1 23 10 11 1 24 10 39 1 25 10 40 1 26 11 18 1 27 12 15 1 28 12 41 1 29 12 42 1 30 13 17 1 31 13 20 2 32 16 14 1 33 14 43 1 34 14 44 1 35 15 17 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 47 1 40 17 21 2 41 18 26 1 42 18 48 1 43 18 49 1 44 19 23 1 45 19 28 2 46 20 25 1 47 20 50 1 48 21 27 1 49 21 52 1 50 22 24 1 51 22 53 1 52 22 54 1 53 23 24 1 54 23 29 2 55 24 55 1 56 24 56 1 57 25 27 2 58 26 57 1 59 26 58 1 60 26 59 1 61 28 30 1 62 28 60 1 63 29 31 1 64 29 61 1 65 30 31 2 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 35 73 1 @SUBSTRUCTURE 1 noname 1