@MOLECULE 86278192 72 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.0292 3.3630 -0.5066 O.3 1 noname 0.0000 2 O2 0.5669 6.4777 -0.9229 O.3 1 noname 0.0000 3 N1 0.5017 9.6038 -3.1009 N.3 1 noname 0.0000 4 C1 0.8489 -0.3581 3.6603 C.3 1 noname 0.0000 5 C2 -0.7686 -0.7140 5.8937 C.3 1 noname 0.0000 6 C3 -0.2769 0.1609 4.6608 C.3 1 noname 0.0000 7 C4 1.0800 0.7092 2.5949 C.2 1 noname 0.0000 8 C5 2.2572 -0.6722 4.3114 C.3 1 noname 0.0000 9 C6 0.4249 -1.7142 2.9947 C.3 1 noname 0.0000 10 C7 -1.8305 0.0521 6.7530 C.3 1 noname 0.0000 11 C8 0.3896 -1.0667 6.8959 C.3 1 noname 0.0000 12 C9 -1.5145 -1.9866 5.4292 C.3 1 noname 0.0000 13 C10 0.3638 0.7054 1.3764 C.2 1 noname 0.0000 14 C11 2.0643 1.7299 2.7553 C.2 1 noname 0.0000 15 C12 0.6856 1.5774 0.3164 C.2 1 noname 0.0000 16 C13 2.4145 2.5941 1.7121 C.2 1 noname 0.0000 17 C14 1.7153 2.5122 0.4903 C.2 1 noname 0.0000 18 C15 0.1619 8.6536 -1.9927 C.3 1 noname 0.0000 19 C16 -0.2540 10.9037 -3.1022 C.3 1 noname 0.0000 20 C17 1.9435 9.9617 -2.8656 C.3 1 noname 0.0000 21 C18 0.0928 8.8843 -4.3568 C.3 1 noname 0.0000 22 C19 0.9383 7.2890 -1.9703 C.3 1 noname 0.0000 23 C20 0.0055 11.9453 -4.1768 C.2 1 noname 0.0000 24 C21 1.1864 4.4617 -0.2436 C.3 1 noname 0.0000 25 C22 1.4617 5.4681 -1.3044 C.3 1 noname 0.0000 26 C23 -0.7045 13.1858 -4.1919 C.2 1 noname 0.0000 27 C24 0.9539 11.7449 -5.2089 C.2 1 noname 0.0000 28 C25 -0.4524 14.1366 -5.1917 C.2 1 noname 0.0000 29 C26 1.2099 12.6878 -6.2080 C.2 1 noname 0.0000 30 C27 0.5060 13.8883 -6.2017 C.2 1 noname 0.0000 31 H1 -1.1558 0.4467 4.0689 H 1 noname 0.0000 32 H2 0.0499 1.1314 5.0614 H 1 noname 0.0000 33 H3 3.0507 -0.6321 3.5654 H 1 noname 0.0000 34 H4 2.3528 -1.6553 4.7909 H 1 noname 0.0000 35 H5 2.5174 0.0819 5.0543 H 1 noname 0.0000 36 H6 1.0566 -1.9744 2.1559 H 1 noname 0.0000 37 H7 -0.5964 -1.6915 2.6272 H 1 noname 0.0000 38 H8 0.4879 -2.5525 3.6929 H 1 noname 0.0000 39 H9 -2.1426 -0.5477 7.6115 H 1 noname 0.0000 40 H10 -2.7364 0.2928 6.1964 H 1 noname 0.0000 41 H11 -1.4119 0.9802 7.1314 H 1 noname 0.0000 42 H12 -1.3616 -2.8746 6.0287 H 1 noname 0.0000 43 H13 0.0173 -1.4431 7.8582 H 1 noname 0.0000 44 H14 0.9528 -0.1621 7.1359 H 1 noname 0.0000 45 H15 1.0902 -1.8151 6.5105 H 1 noname 0.0000 46 H16 -2.5816 -1.7763 5.3570 H 1 noname 0.0000 47 H17 -1.1330 -2.2361 4.4391 H 1 noname 0.0000 48 H18 -0.4041 0.0497 1.1991 H 1 noname 0.0000 49 H19 2.5815 1.8477 3.6260 H 1 noname 0.0000 50 H20 0.1760 1.5298 -0.5706 H 1 noname 0.0000 51 H21 3.1667 3.2858 1.8302 H 1 noname 0.0000 52 H22 -0.9110 8.4612 -1.9953 H 1 noname 0.0000 53 H23 0.3941 9.1365 -1.0435 H 1 noname 0.0000 54 H24 -1.3235 10.7022 -3.0421 H 1 noname 0.0000 55 H25 -0.0333 11.4252 -2.1709 H 1 noname 0.0000 56 H26 2.2755 10.6576 -3.6360 H 1 noname 0.0000 57 H27 0.3077 9.5121 -5.2216 H 1 noname 0.0000 58 H28 -0.9750 8.6686 -4.3208 H 1 noname 0.0000 59 H29 0.6495 7.9507 -4.4383 H 1 noname 0.0000 60 H30 2.0469 10.4279 -1.8858 H 1 noname 0.0000 61 H31 2.5529 9.0588 -2.9045 H 1 noname 0.0000 62 H32 0.7771 6.7637 -2.9117 H 1 noname 0.0000 63 H33 2.0121 7.4718 -1.9287 H 1 noname 0.0000 64 H34 0.1455 4.1442 -0.3055 H 1 noname 0.0000 65 H35 1.3354 4.8660 0.7576 H 1 noname 0.0000 66 H36 1.1644 5.0659 -2.2728 H 1 noname 0.0000 67 H37 2.4898 5.8299 -1.3219 H 1 noname 0.0000 68 H38 -1.4054 13.3880 -3.4681 H 1 noname 0.0000 69 H39 1.5156 10.9006 -5.2961 H 1 noname 0.0000 70 H40 -0.9597 15.0178 -5.1987 H 1 noname 0.0000 71 H41 1.9116 12.4780 -6.9272 H 1 noname 0.0000 72 H42 0.6945 14.5695 -6.9277 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 24 1 3 2 22 1 4 2 25 1 5 3 18 1 6 3 19 1 7 3 20 1 8 3 21 1 9 4 6 1 10 4 7 1 11 4 8 1 12 4 9 1 13 5 6 1 14 5 10 1 15 5 11 1 16 5 12 1 17 6 31 1 18 6 32 1 19 7 13 2 20 7 14 1 21 8 33 1 22 8 34 1 23 8 35 1 24 9 36 1 25 9 37 1 26 9 38 1 27 10 39 1 28 10 40 1 29 10 41 1 30 11 43 1 31 11 44 1 32 11 45 1 33 12 42 1 34 12 46 1 35 12 47 1 36 13 15 1 37 13 48 1 38 14 16 2 39 14 49 1 40 15 17 2 41 15 50 1 42 16 17 1 43 16 51 1 44 18 22 1 45 18 52 1 46 18 53 1 47 19 23 1 48 19 54 1 49 19 55 1 50 20 56 1 51 20 60 1 52 20 61 1 53 21 57 1 54 21 58 1 55 21 59 1 56 22 62 1 57 22 63 1 58 23 26 2 59 23 27 1 60 24 25 1 61 24 64 1 62 24 65 1 63 25 66 1 64 25 67 1 65 26 28 1 66 26 68 1 67 27 29 2 68 27 69 1 69 28 30 2 70 28 70 1 71 29 30 1 72 29 71 1 73 30 72 1 @SUBSTRUCTURE 1 noname 1