@MOLECULE 57351091 66 65 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0794 5.0752 -1.0557 O.3 1 noname -0.0882 2 O2 -3.3733 5.8444 0.1973 O.2 1 noname -0.2466 3 O3 -6.6701 3.7192 -0.2169 O.2 1 noname -0.2405 4 O4 -3.7124 2.8362 5.5272 O.3 1 noname -0.2189 5 O5 -4.1235 1.6548 3.6543 O.2 1 noname -0.2559 6 N1 -6.4975 5.4715 2.0406 N.3 1 noname -0.3194 7 C1 1.8070 13.6866 -2.8991 C.3 1 noname -0.0533 8 C2 0.6236 12.8475 -3.3851 C.3 1 noname -0.0533 9 C3 2.0964 14.7955 -3.9127 C.3 1 noname -0.0533 10 C4 0.3343 11.7385 -2.3715 C.3 1 noname -0.0533 11 C5 3.2798 15.6347 -3.4266 C.3 1 noname -0.0533 12 C6 -0.8491 10.8994 -2.8576 C.3 1 noname -0.0533 13 C7 3.5691 16.7436 -4.4403 C.3 1 noname -0.0533 14 C8 -1.1385 9.7905 -1.8439 C.3 1 noname -0.0533 15 C9 4.7525 17.5828 -3.9542 C.3 1 noname -0.0533 16 C10 -2.3219 8.9513 -2.3300 C.3 1 noname -0.0528 17 C11 5.0419 18.6917 -4.9679 C.3 1 noname -0.0535 18 C12 -2.6113 7.8424 -1.3163 C.3 1 noname -0.0439 19 C13 6.2253 19.5309 -4.4818 C.3 1 noname -0.0561 20 C14 -3.7947 7.0032 -1.8024 C.3 1 noname 0.0342 21 C15 6.5146 20.6398 -5.4955 C.3 1 noname -0.0654 22 C16 -4.0708 5.9450 -0.8351 C.2 1 noname 0.1741 23 C17 -5.7361 4.5246 -0.0127 C.2 1 noname 0.1822 24 C18 -5.3556 4.8697 1.3540 C.3 1 noname 0.0925 25 C19 -4.9222 3.6048 2.0976 C.3 1 noname -0.0190 26 C20 -4.5234 3.9665 3.5297 C.3 1 noname 0.0354 27 C21 -4.1098 2.7594 4.2393 C.2 1 noname 0.1348 28 H1 1.5651 14.1310 -1.9336 H 1 noname 0.0266 29 H2 2.6858 13.0501 -2.7961 H 1 noname 0.0266 30 H3 -0.2552 13.4840 -3.4881 H 1 noname 0.0266 31 H4 0.8655 12.4031 -4.3506 H 1 noname 0.0266 32 H5 1.2175 15.4321 -4.0157 H 1 noname 0.0266 33 H6 2.3383 14.3512 -4.8782 H 1 noname 0.0266 34 H7 0.0923 12.1829 -1.4060 H 1 noname 0.0266 35 H8 1.2131 11.1020 -2.2685 H 1 noname 0.0266 36 H9 3.0379 16.0791 -2.4612 H 1 noname 0.0266 37 H10 4.1586 14.9982 -3.3237 H 1 noname 0.0266 38 H11 -1.7280 11.5359 -2.9605 H 1 noname 0.0266 39 H12 -0.6072 10.4550 -3.8230 H 1 noname 0.0266 40 H13 2.6903 17.3801 -4.5433 H 1 noname 0.0266 41 H14 3.8110 16.2993 -5.4058 H 1 noname 0.0266 42 H15 -1.3804 10.2348 -0.8784 H 1 noname 0.0266 43 H16 -0.2597 9.1539 -1.7409 H 1 noname 0.0266 44 H17 4.5106 18.0272 -2.9888 H 1 noname 0.0266 45 H18 5.6314 16.9463 -3.8513 H 1 noname 0.0266 46 H19 -3.2007 9.5878 -2.4329 H 1 noname 0.0267 47 H20 -2.0800 8.5069 -3.2954 H 1 noname 0.0267 48 H21 4.1631 19.3282 -5.0708 H 1 noname 0.0266 49 H22 5.2838 18.2474 -5.9333 H 1 noname 0.0266 50 H23 -2.8532 8.2867 -0.3509 H 1 noname 0.0272 51 H24 -1.7324 7.2059 -1.2134 H 1 noname 0.0272 52 H25 5.9834 19.9752 -3.5163 H 1 noname 0.0264 53 H26 7.1041 18.8944 -4.3788 H 1 noname 0.0264 54 H27 -4.6735 7.6397 -1.9054 H 1 noname 0.0372 55 H28 -3.5527 6.5588 -2.7679 H 1 noname 0.0372 56 H29 7.3577 21.2376 -5.1492 H 1 noname 0.0230 57 H30 5.6358 21.2763 -5.5984 H 1 noname 0.0230 58 H31 6.7566 20.1954 -6.4609 H 1 noname 0.0230 59 H32 -4.5290 5.5799 1.3326 H 1 noname 0.0571 60 H33 -5.7488 2.8946 2.1189 H 1 noname 0.0293 61 H34 -4.0708 3.1561 1.5857 H 1 noname 0.0293 62 H35 -5.3747 4.4151 4.0416 H 1 noname 0.0373 63 H36 -3.6968 4.6766 3.5084 H 1 noname 0.0373 64 H37 -7.2725 4.8056 2.0606 H 1 noname 0.1191 65 H38 -6.7870 6.3165 1.5438 H 1 noname 0.1191 66 H39 -3.8527 2.0759 6.1295 H 1 noname 0.2213 @BOND 1 1 22 1 2 1 23 1 3 2 22 2 4 3 23 2 5 4 27 1 6 4 66 1 7 5 27 2 8 24 6 1 9 6 64 1 10 6 65 1 11 7 8 1 12 7 9 1 13 7 28 1 14 7 29 1 15 8 10 1 16 8 30 1 17 8 31 1 18 9 11 1 19 9 32 1 20 9 33 1 21 10 12 1 22 10 34 1 23 10 35 1 24 11 13 1 25 11 36 1 26 11 37 1 27 12 14 1 28 12 38 1 29 12 39 1 30 13 15 1 31 13 40 1 32 13 41 1 33 14 16 1 34 14 42 1 35 14 43 1 36 15 17 1 37 15 44 1 38 15 45 1 39 16 18 1 40 16 46 1 41 16 47 1 42 17 19 1 43 17 48 1 44 17 49 1 45 18 20 1 46 18 50 1 47 18 51 1 48 19 21 1 49 19 52 1 50 19 53 1 51 20 22 1 52 20 54 1 53 20 55 1 54 21 56 1 55 21 57 1 56 21 58 1 57 23 24 1 58 24 25 1 59 24 59 1 60 25 26 1 61 25 60 1 62 25 61 1 63 26 27 1 64 26 62 1 65 26 63 1 @SUBSTRUCTURE 1 noname 1