@MOLECULE 119026133 90 89 1 SMALL USER_CHARGES @ATOM 1 O1 9.6947 -5.8392 -0.5283 O.3 1 noname 0.0000 2 O2 7.8262 -6.5363 0.5182 O.2 1 noname 0.0000 3 O3 9.7482 -2.3181 2.7798 O.3 1 noname 0.0000 4 O4 11.1541 -4.0775 2.7908 O.2 1 noname 0.0000 5 N1 12.4430 -6.2858 0.0178 N.3 1 noname 0.0000 6 C1 11.7743 -5.0400 0.3896 C.3 1 noname 0.0000 7 C2 10.2915 -5.3146 0.6486 C.3 1 noname 0.0000 8 C3 13.8598 -6.0234 -0.2296 C.3 1 noname 0.0000 9 C4 12.3093 -7.2539 1.1052 C.3 1 noname 0.0000 10 C5 11.8285 -6.8259 -1.1938 C.3 1 noname 0.0000 11 C6 9.5917 -4.0108 1.0376 C.3 1 noname 0.0000 12 C7 3.1079 -6.6916 -3.8373 C.3 1 noname 0.0000 13 C8 1.6594 -7.1067 -3.5722 C.3 1 noname 0.0000 14 C9 3.9129 -6.7922 -2.5401 C.3 1 noname 0.0000 15 C10 0.8545 -7.0061 -4.8694 C.3 1 noname 0.0000 16 C11 5.3614 -6.3770 -2.8052 C.3 1 noname 0.0000 17 C12 -0.5941 -7.4212 -4.6043 C.3 1 noname 0.0000 18 C13 6.1664 -6.4776 -1.5080 C.3 1 noname 0.0000 19 C14 -1.3990 -7.3207 -5.9015 C.3 1 noname 0.0000 20 C15 7.6149 -6.0625 -1.7731 C.3 1 noname 0.0000 21 C16 -2.8476 -7.7358 -5.6364 C.3 1 noname 0.0000 22 C17 8.3830 -6.1585 -0.5352 C.2 1 noname 0.0000 23 C18 -3.6525 -7.6352 -6.9337 C.3 1 noname 0.0000 24 C19 10.2054 -3.4714 2.2476 C.2 1 noname 0.0000 25 C20 -9.6292 -7.6504 -7.4969 C.3 1 noname 0.0000 26 C21 -10.5628 -6.4848 -7.8297 C.3 1 noname 0.0000 27 C22 -8.1807 -7.2352 -7.7620 C.3 1 noname 0.0000 28 C23 -12.0114 -6.9000 -7.5646 C.3 1 noname 0.0000 29 C24 -7.2471 -8.4008 -7.4292 C.3 1 noname 0.0000 30 C25 -12.9450 -5.7344 -7.8974 C.3 1 noname 0.0000 31 C26 -5.0064 -8.0232 -6.6858 C.2 1 noname 0.0000 32 C27 -5.8932 -8.0128 -7.6770 C.2 1 noname 0.0000 33 C28 -14.3935 -6.1495 -7.6322 C.3 1 noname 0.0000 34 C29 -15.3272 -4.9840 -7.9651 C.3 1 noname 0.0000 35 H1 11.8739 -4.3182 -0.4211 H 1 noname 0.0000 36 H2 12.2324 -4.6373 1.2930 H 1 noname 0.0000 37 H3 10.1919 -6.0364 1.4593 H 1 noname 0.0000 38 H4 12.8079 -8.1827 0.8280 H 1 noname 0.0000 39 H5 14.3583 -6.9522 -0.5068 H 1 noname 0.0000 40 H6 13.9594 -5.3016 -1.0403 H 1 noname 0.0000 41 H7 14.3179 -5.6207 0.6737 H 1 noname 0.0000 42 H8 11.2530 -7.4496 1.2897 H 1 noname 0.0000 43 H9 12.7674 -6.8512 2.0086 H 1 noname 0.0000 44 H10 12.3270 -7.7548 -1.4710 H 1 noname 0.0000 45 H11 10.7722 -7.0216 -1.0093 H 1 noname 0.0000 46 H12 11.9281 -6.1042 -2.0045 H 1 noname 0.0000 47 H13 8.5354 -4.2065 1.2221 H 1 noname 0.0000 48 H14 9.6914 -3.2891 0.2269 H 1 noname 0.0000 49 H15 3.1308 -5.6641 -4.2004 H 1 noname 0.0000 50 H16 3.5436 -7.3517 -4.5874 H 1 noname 0.0000 51 H17 1.2237 -6.4466 -2.8222 H 1 noname 0.0000 52 H18 1.6366 -8.1342 -3.2092 H 1 noname 0.0000 53 H19 3.4772 -6.1320 -1.7901 H 1 noname 0.0000 54 H20 3.8900 -7.8197 -2.1771 H 1 noname 0.0000 55 H21 0.8773 -5.9786 -5.2325 H 1 noname 0.0000 56 H22 1.2901 -7.6662 -5.6195 H 1 noname 0.0000 57 H23 5.3843 -5.3495 -3.1683 H 1 noname 0.0000 58 H24 5.7971 -7.0372 -3.5553 H 1 noname 0.0000 59 H25 -1.0297 -6.7611 -3.8543 H 1 noname 0.0000 60 H26 -0.6169 -8.4487 -4.2413 H 1 noname 0.0000 61 H27 5.7307 -5.8175 -0.7580 H 1 noname 0.0000 62 H28 6.1435 -7.5051 -1.1450 H 1 noname 0.0000 63 H29 -1.3762 -6.2931 -6.2646 H 1 noname 0.0000 64 H30 -0.9634 -7.9808 -6.6516 H 1 noname 0.0000 65 H31 7.6378 -5.0350 -2.1362 H 1 noname 0.0000 66 H32 8.0506 -6.7226 -2.5232 H 1 noname 0.0000 67 H33 -3.2832 -7.0757 -4.8864 H 1 noname 0.0000 68 H34 -2.8704 -8.7633 -5.2734 H 1 noname 0.0000 69 H35 -3.6297 -6.6077 -7.2967 H 1 noname 0.0000 70 H36 -3.2169 -8.2953 -7.6837 H 1 noname 0.0000 71 H37 -9.8815 -8.5076 -8.1210 H 1 noname 0.0000 72 H38 -9.7437 -7.9192 -6.4468 H 1 noname 0.0000 73 H39 -10.4483 -6.2160 -8.8798 H 1 noname 0.0000 74 H40 -10.3105 -5.6276 -7.2056 H 1 noname 0.0000 75 H41 -8.0662 -6.9664 -8.8121 H 1 noname 0.0000 76 H42 -7.9283 -6.3780 -7.1379 H 1 noname 0.0000 77 H43 -12.2637 -7.7572 -8.1887 H 1 noname 0.0000 78 H44 -12.1259 -7.1688 -6.5145 H 1 noname 0.0000 79 H45 -7.4994 -9.2581 -8.0533 H 1 noname 0.0000 80 H46 -7.3616 -8.6696 -6.3791 H 1 noname 0.0000 81 H47 -12.8305 -5.4656 -8.9475 H 1 noname 0.0000 82 H48 -12.6927 -4.8771 -7.2733 H 1 noname 0.0000 83 H49 -5.2836 -8.2995 -5.7765 H 1 noname 0.0000 84 H50 -5.6160 -7.7365 -8.5863 H 1 noname 0.0000 85 H51 -14.6459 -7.0068 -8.2564 H 1 noname 0.0000 86 H52 -14.5081 -6.4183 -6.5821 H 1 noname 0.0000 87 H53 -16.3591 -5.2797 -7.7762 H 1 noname 0.0000 88 H54 -15.2126 -4.7152 -9.0152 H 1 noname 0.0000 89 H55 -15.0748 -4.1267 -7.3410 H 1 noname 0.0000 90 H56 10.3582 -1.7297 3.2718 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 22 1 3 2 22 2 4 3 24 1 5 3 90 1 6 4 24 2 7 5 6 1 8 5 8 1 9 5 9 1 10 5 10 1 11 6 7 1 12 6 35 1 13 6 36 1 14 7 11 1 15 7 37 1 16 8 39 1 17 8 40 1 18 8 41 1 19 9 38 1 20 9 42 1 21 9 43 1 22 10 44 1 23 10 45 1 24 10 46 1 25 11 24 1 26 11 47 1 27 11 48 1 28 12 13 1 29 12 14 1 30 12 49 1 31 12 50 1 32 13 15 1 33 13 51 1 34 13 52 1 35 14 16 1 36 14 53 1 37 14 54 1 38 15 17 1 39 15 55 1 40 15 56 1 41 16 18 1 42 16 57 1 43 16 58 1 44 17 19 1 45 17 59 1 46 17 60 1 47 18 20 1 48 18 61 1 49 18 62 1 50 19 21 1 51 19 63 1 52 19 64 1 53 20 22 1 54 20 65 1 55 20 66 1 56 21 23 1 57 21 67 1 58 21 68 1 59 23 31 1 60 23 69 1 61 23 70 1 62 25 26 1 63 25 27 1 64 25 71 1 65 25 72 1 66 26 28 1 67 26 73 1 68 26 74 1 69 27 29 1 70 27 75 1 71 27 76 1 72 28 30 1 73 28 77 1 74 28 78 1 75 29 32 1 76 29 79 1 77 29 80 1 78 30 33 1 79 30 81 1 80 30 82 1 81 31 32 2 82 31 83 1 83 32 84 1 84 33 34 1 85 33 85 1 86 33 86 1 87 34 87 1 88 34 88 1 89 34 89 1 @SUBSTRUCTURE 1 noname 1