@MOLECULE 71300378 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 1.5546 -4.3399 2.5233 O.3 1 noname -0.3327 2 O2 3.2368 -5.0393 3.9134 O.3 1 noname -0.3436 3 O3 2.7407 0.2744 0.0480 O.3 1 noname -0.3926 4 O4 1.5823 -4.7875 -0.2926 O.2 1 noname -0.2767 5 O5 4.2146 -7.0121 0.3605 O.3 1 noname -0.2023 6 O6 2.1467 3.9549 6.4633 O.2 1 noname -0.3012 7 O7 6.0971 -8.2419 0.8747 O.2 1 noname -0.2548 8 C1 3.0224 -2.7661 1.2588 C.3 1 noname 0.0122 9 C2 3.6678 -2.3101 2.5925 C.3 1 noname -0.0268 10 C3 4.0430 -0.7336 2.6676 C.3 1 noname -0.0314 11 C4 2.7353 -4.3150 1.6579 C.3 1 noname 0.1637 12 C5 2.7194 0.1721 2.5277 C.3 1 noname -0.0029 13 C6 4.6916 -3.3573 3.0047 C.3 1 noname -0.0195 14 C7 3.8824 -4.6467 2.6894 C.3 1 noname 0.0982 15 C8 1.7891 -1.7951 0.9733 C.3 1 noname -0.0177 16 C9 2.0207 -0.2425 1.1677 C.3 1 noname 0.0587 17 C10 2.7775 1.7044 2.9705 C.3 1 noname -0.0052 18 C11 4.8854 -0.3070 3.9370 C.3 1 noname -0.0460 19 C12 4.0217 -2.6849 0.0391 C.3 1 noname -0.0560 20 C13 3.7295 1.8478 4.1241 C.2 1 noname -0.0340 21 C14 5.0593 1.2160 4.0575 C.3 1 noname -0.0307 22 C15 2.3794 -5.2803 0.5178 C.2 1 noname 0.1770 23 C16 1.8201 -5.1067 3.7113 C.3 1 noname 0.1645 24 C17 1.2893 2.1526 3.3618 C.3 1 noname -0.0365 25 C18 3.3100 2.6443 1.8259 C.3 1 noname -0.0555 26 C19 1.1696 3.2511 4.4518 C.3 1 noname 0.0110 27 C20 3.4266 2.5378 5.2529 C.2 1 noname 0.0227 28 C21 2.7944 -6.7085 0.2200 C.3 1 noname 0.1180 29 C22 1.0085 -4.6081 4.9422 C.3 1 noname -0.0107 30 C23 1.4327 -6.5807 3.4700 C.3 1 noname -0.0107 31 C24 2.2676 3.2493 5.4330 C.2 1 noname 0.0936 32 C25 4.9347 -7.8795 1.1842 C.2 1 noname 0.1405 33 C26 4.5143 -8.3968 2.4711 C.3 1 noname 0.0220 34 H1 2.8979 -2.3713 3.3777 H 1 noname 0.0313 35 H2 4.6895 -0.5061 1.8211 H 1 noname 0.0310 36 H3 2.0727 -0.2832 3.2852 H 1 noname 0.0341 37 H4 4.9400 -3.2729 4.0658 H 1 noname 0.0297 38 H5 5.6206 -3.2611 2.4357 H 1 noname 0.0297 39 H6 4.5605 -5.4125 2.3315 H 1 noname 0.0640 40 H7 0.9486 -2.0513 1.6162 H 1 noname 0.0300 41 H8 1.4228 -1.9519 -0.0470 H 1 noname 0.0300 42 H9 1.0435 0.2531 1.1309 H 1 noname 0.0603 43 H10 4.4047 -0.6903 4.8442 H 1 noname 0.0273 44 H11 5.8768 -0.7606 3.8799 H 1 noname 0.0273 45 H12 3.5439 -3.0344 -0.8833 H 1 noname 0.0237 46 H13 4.3565 -1.6666 -0.1491 H 1 noname 0.0237 47 H14 4.9131 -3.2947 0.1928 H 1 noname 0.0237 48 H15 5.6913 1.3909 4.9395 H 1 noname 0.0313 49 H16 5.6233 1.6021 3.2043 H 1 noname 0.0313 50 H17 0.7444 2.4974 2.4758 H 1 noname 0.0280 51 H18 0.6983 1.3063 3.7334 H 1 noname 0.0280 52 H19 3.3952 3.6781 2.1749 H 1 noname 0.0239 53 H20 2.6337 2.6522 0.9710 H 1 noname 0.0239 54 H21 4.2915 2.3350 1.4615 H 1 noname 0.0239 55 H22 2.2187 0.0049 -0.7386 H 1 noname 0.2104 56 H23 0.2352 3.1028 5.0051 H 1 noname 0.0350 57 H24 1.1248 4.2339 3.9801 H 1 noname 0.0350 58 H25 4.0876 2.5579 5.9985 H 1 noname 0.0659 59 H26 2.1843 -7.4309 0.7790 H 1 noname 0.0657 60 H27 2.5815 -6.9262 -0.8280 H 1 noname 0.0657 61 H28 1.2001 -5.2411 5.8040 H 1 noname 0.0285 62 H29 -0.0580 -4.6474 4.7370 H 1 noname 0.0285 63 H30 1.2578 -3.5916 5.2194 H 1 noname 0.0285 64 H31 1.4720 -7.2033 4.3563 H 1 noname 0.0285 65 H32 0.4155 -6.6495 3.0738 H 1 noname 0.0285 66 H33 2.1517 -6.9740 2.7669 H 1 noname 0.0285 67 H34 5.2276 -8.0907 3.2363 H 1 noname 0.0336 68 H35 3.5276 -8.0037 2.7160 H 1 noname 0.0336 69 H36 4.4716 -9.4852 2.4288 H 1 noname 0.0336 @BOND 1 1 11 1 2 1 23 1 3 2 14 1 4 2 23 1 5 16 3 1 6 3 55 1 7 4 22 2 8 5 28 1 9 5 32 1 10 6 31 2 11 7 32 2 12 8 9 1 13 8 11 1 14 8 15 1 15 8 19 1 16 9 10 1 17 9 13 1 18 9 34 1 19 10 12 1 20 10 18 1 21 10 35 1 22 11 14 1 23 11 22 1 24 12 16 1 25 12 17 1 26 12 36 1 27 13 14 1 28 13 37 1 29 13 38 1 30 14 39 1 31 15 16 1 32 15 40 1 33 15 41 1 34 16 42 1 35 17 20 1 36 17 24 1 37 17 25 1 38 18 21 1 39 18 43 1 40 18 44 1 41 19 45 1 42 19 46 1 43 19 47 1 44 20 21 1 45 20 27 2 46 21 48 1 47 21 49 1 48 22 28 1 49 23 29 1 50 23 30 1 51 24 26 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 57 26 31 1 58 26 56 1 59 26 57 1 60 27 31 1 61 27 58 1 62 28 59 1 63 28 60 1 64 29 61 1 65 29 62 1 66 29 63 1 67 30 64 1 68 30 65 1 69 30 66 1 70 32 33 1 71 33 67 1 72 33 68 1 73 33 69 1 @SUBSTRUCTURE 1 noname 1