@MOLECULE 91810521 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3583 0.6171 3.1598 O.3 1 noname -0.3810 2 O2 -4.8065 2.3030 -1.6837 O.3 1 noname -0.3926 3 O3 -7.7719 0.7612 4.4501 O.2 1 noname -0.2780 4 O4 -8.3664 3.3225 3.2924 O.3 1 noname -0.3883 5 N1 1.3260 -1.5234 0.5791 N.3 1 noname -0.0219 6 N2 1.6874 -0.6861 1.6059 N.2 1 noname -0.2992 7 C1 -6.3255 0.6234 0.8956 C.3 1 noname 0.0094 8 C2 -5.4098 -0.6271 0.5850 C.3 1 noname -0.0291 9 C3 -4.4830 -0.4428 -0.6621 C.3 1 noname -0.0315 10 C4 -3.5019 0.7612 -0.2691 C.3 1 noname -0.0026 11 C5 -6.5704 0.2472 2.4427 C.3 1 noname 0.1333 12 C6 -5.5741 2.0119 0.6593 C.3 1 noname -0.0178 13 C7 -6.2348 -1.8510 1.0249 C.3 1 noname -0.0437 14 C8 -1.9683 0.7401 -0.7609 C.3 1 noname -0.0015 15 C9 -4.3654 2.0666 -0.3426 C.3 1 noname 0.0587 16 C10 -6.7161 -1.3463 2.4363 C.3 1 noname -0.0071 17 C11 -3.7398 -1.7418 -1.0496 C.3 1 noname -0.0460 18 C12 -7.5883 0.6088 -0.0919 C.3 1 noname -0.0561 19 C13 -1.6381 -0.6405 -1.2854 C.2 1 noname -0.0492 20 C14 -2.6210 -1.4107 -2.0538 C.3 1 noname -0.0308 21 C15 -0.9653 1.2543 0.4064 C.3 1 noname 0.0306 22 C16 -7.6348 0.9920 3.2216 C.2 1 noname 0.1743 23 C17 -1.7097 1.7326 -1.9416 C.3 1 noname -0.0552 24 C18 -5.8995 -2.1103 3.5254 C.3 1 noname -0.0593 25 C19 -0.5418 -1.3384 -0.9676 C.2 1 noname -0.0366 26 C20 0.1146 0.3062 0.7929 C.2 1 noname 0.0048 27 C21 0.2702 -0.9144 0.0140 C.2 1 noname -0.0737 28 C22 -8.5155 2.0501 2.6679 C.3 1 noname 0.1047 29 C23 1.0342 0.5250 1.8925 C.2 1 noname 0.0212 30 C24 1.9380 -2.7366 0.1325 C.3 1 noname -0.0220 31 C25 1.9898 -3.8593 1.1619 C.3 1 noname -0.0325 32 C26 3.3817 -2.5044 -0.2901 C.3 1 noname -0.0325 33 C27 3.8118 -3.9495 -0.5062 C.3 1 noname -0.0514 34 C28 3.0341 -4.7848 0.5262 C.3 1 noname -0.0514 35 H1 -4.6165 -0.7771 1.3335 H 1 noname 0.0312 36 H2 -5.0735 -0.1773 -1.5464 H 1 noname 0.0310 37 H3 -3.3452 0.6882 0.8020 H 1 noname 0.0341 38 H4 -6.2861 2.7810 0.3537 H 1 noname 0.0300 39 H5 -5.1939 2.3936 1.6028 H 1 noname 0.0300 40 H6 -7.0702 -2.0829 0.3711 H 1 noname 0.0273 41 H7 -5.6194 -2.7555 1.0721 H 1 noname 0.0273 42 H8 -3.7528 2.9241 -0.0486 H 1 noname 0.0603 43 H9 -7.7667 -1.6062 2.5692 H 1 noname 0.0334 44 H10 -4.4227 -2.4489 -1.5180 H 1 noname 0.0273 45 H11 -3.3241 -2.2325 -0.1593 H 1 noname 0.0273 46 H12 -8.2412 1.4793 -0.0757 H 1 noname 0.0237 47 H13 -8.2484 -0.2342 0.0964 H 1 noname 0.0237 48 H14 -7.2468 0.6118 -1.1347 H 1 noname 0.0237 49 H15 -2.9639 -0.8503 -2.9194 H 1 noname 0.0313 50 H16 -2.2577 -2.3661 -2.4493 H 1 noname 0.0313 51 H17 -1.4871 1.5235 1.3163 H 1 noname 0.0326 52 H18 -0.4573 2.1849 0.1518 H 1 noname 0.0326 53 H19 -0.6569 1.6709 -2.2401 H 1 noname 0.0239 54 H20 -2.3331 1.5321 -2.8112 H 1 noname 0.0239 55 H21 -1.8901 2.7648 -1.6265 H 1 noname 0.0239 56 H22 -6.0925 -3.1806 3.4366 H 1 noname 0.0234 57 H23 -6.1725 -1.7939 4.5292 H 1 noname 0.0234 58 H24 -4.8242 -1.9625 3.3907 H 1 noname 0.0234 59 H25 -5.4766 0.4381 4.1164 H 1 noname 0.2115 60 H26 -5.3329 3.1277 -1.6478 H 1 noname 0.2104 61 H27 -0.3315 -2.2341 -1.3439 H 1 noname 0.0642 62 H28 -9.5467 1.7039 2.6280 H 1 noname 0.0647 63 H29 -8.1919 2.3179 1.7095 H 1 noname 0.0647 64 H30 1.1593 1.2714 2.6013 H 1 noname 0.0859 65 H31 1.4181 -3.1422 -0.7354 H 1 noname 0.0526 66 H32 -8.5763 3.2448 4.2465 H 1 noname 0.2106 67 H33 1.0259 -4.3672 1.1943 H 1 noname 0.0286 68 H34 2.3519 -3.4801 2.1175 H 1 noname 0.0286 69 H35 3.4008 -1.9734 -1.2418 H 1 noname 0.0286 70 H36 3.9519 -2.0497 0.5200 H 1 noname 0.0286 71 H37 3.5340 -4.2646 -1.5120 H 1 noname 0.0267 72 H38 4.8904 -4.0791 -0.4171 H 1 noname 0.0267 73 H39 2.5300 -5.6088 0.0214 H 1 noname 0.0267 74 H40 3.6818 -5.1650 1.3162 H 1 noname 0.0267 @BOND 1 11 1 1 2 1 59 1 3 15 2 1 4 2 60 1 5 3 22 2 6 4 28 1 7 4 66 1 8 5 6 1 9 5 27 1 10 5 30 1 11 6 29 2 12 7 8 1 13 7 11 1 14 7 12 1 15 7 18 1 16 8 9 1 17 8 13 1 18 8 35 1 19 9 10 1 20 9 17 1 21 9 36 1 22 10 14 1 23 10 15 1 24 10 37 1 25 11 16 1 26 11 22 1 27 12 15 1 28 12 38 1 29 12 39 1 30 13 16 1 31 13 40 1 32 13 41 1 33 14 19 1 34 14 21 1 35 14 23 1 36 15 42 1 37 16 24 1 38 16 43 1 39 17 20 1 40 17 44 1 41 17 45 1 42 18 46 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 25 2 47 20 49 1 48 20 50 1 49 21 26 1 50 21 51 1 51 21 52 1 52 22 28 1 53 23 53 1 54 23 54 1 55 23 55 1 56 24 56 1 57 24 57 1 58 24 58 1 59 25 27 1 60 25 61 1 61 26 27 2 62 26 29 1 63 28 62 1 64 28 63 1 65 29 64 1 66 30 31 1 67 30 32 1 68 30 65 1 69 31 34 1 70 31 67 1 71 31 68 1 72 32 33 1 73 32 69 1 74 32 70 1 75 33 34 1 76 33 71 1 77 33 72 1 78 34 73 1 79 34 74 1 @SUBSTRUCTURE 1 noname 1