@MOLECULE 117587557 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6771 2.2293 -6.8078 O.2 1 noname -0.2972 2 O2 -3.0074 2.7336 2.7377 O.3 1 noname -0.3740 3 C1 -1.7962 2.7152 -2.2662 C.3 1 noname -0.0339 4 C2 -1.7707 2.5436 -3.8301 C.3 1 noname -0.0255 5 C3 -2.8789 1.6741 -1.7405 C.3 1 noname -0.0316 6 C4 -3.1576 2.9281 -4.4641 C.3 1 noname 0.0293 7 C5 -2.8006 1.5337 -0.1825 C.3 1 noname -0.0170 8 C6 -4.3071 1.9888 -2.3017 C.3 1 noname -0.0486 9 C7 -4.3047 2.0526 -3.8660 C.3 1 noname -0.0403 10 C8 -0.7298 3.1771 -4.7915 C.3 1 noname -0.0423 11 C9 -0.3675 2.5500 -1.6455 C.3 1 noname -0.0461 12 C10 -2.8523 2.6115 -5.9498 C.2 1 noname 0.1370 13 C11 -1.4138 1.6062 0.3540 C.2 1 noname -0.0640 14 C12 -1.3349 2.8554 -6.1799 C.3 1 noname 0.0069 15 C13 -0.2467 1.5301 -0.4963 C.3 1 noname -0.0313 16 C14 -3.4580 0.2950 0.5260 C.3 1 noname -0.0436 17 C15 -3.6124 4.4304 -4.3505 C.3 1 noname -0.0524 18 C16 -3.3953 0.4040 2.1036 C.3 1 noname -0.0225 19 C17 -1.2171 1.6092 1.6855 C.2 1 noname -0.0605 20 C18 -2.3597 1.4771 2.6040 C.3 1 noname 0.0760 21 C19 -2.0725 3.7023 3.1895 C.3 1 noname 0.0475 22 C20 -2.7704 5.0563 3.3336 C.3 1 noname -0.0296 23 C21 -1.7631 6.1000 3.8203 C.3 1 noname -0.0511 24 C22 -2.4610 7.4539 3.9644 C.3 1 noname -0.0532 25 C23 -1.4537 8.4976 4.4511 C.3 1 noname -0.0535 26 C24 -2.1516 9.8516 4.5952 C.3 1 noname -0.0561 27 C25 -1.1443 10.8953 5.0819 C.3 1 noname -0.0654 28 H1 -2.1096 3.7291 -1.9747 H 1 noname 0.0309 29 H2 -1.5589 1.4633 -3.9447 H 1 noname 0.0316 30 H3 -2.6266 0.6865 -2.1314 H 1 noname 0.0312 31 H4 -3.3552 2.3866 0.1976 H 1 noname 0.0351 32 H5 -5.0052 1.2199 -1.9705 H 1 noname 0.0270 33 H6 -4.5935 2.9677 -1.9174 H 1 noname 0.0270 34 H7 -5.2671 2.4263 -4.2158 H 1 noname 0.0277 35 H8 -4.1226 1.0351 -4.2116 H 1 noname 0.0277 36 H9 -0.7101 4.2571 -4.6452 H 1 noname 0.0274 37 H10 0.2804 2.7908 -4.6562 H 1 noname 0.0274 38 H11 -0.0028 3.5208 -1.3097 H 1 noname 0.0273 39 H12 0.3119 2.1984 -2.4220 H 1 noname 0.0273 40 H13 -1.2007 3.7109 -6.8418 H 1 noname 0.0346 41 H14 -0.9095 1.9718 -6.6555 H 1 noname 0.0346 42 H15 -0.1632 0.5251 -0.9097 H 1 noname 0.0312 43 H16 0.6706 1.6508 0.0801 H 1 noname 0.0312 44 H17 -4.4969 0.2043 0.2091 H 1 noname 0.0274 45 H18 -2.9058 -0.5856 0.1978 H 1 noname 0.0274 46 H19 -4.5840 4.5531 -4.8290 H 1 noname 0.0240 47 H20 -3.6873 4.7088 -3.2993 H 1 noname 0.0240 48 H21 -2.8808 5.0699 -4.8444 H 1 noname 0.0240 49 H22 -4.3850 0.6460 2.4907 H 1 noname 0.0296 50 H23 -3.1147 -0.5824 2.4730 H 1 noname 0.0296 51 H24 -0.3006 1.7007 2.0484 H 1 noname 0.0602 52 H25 -2.0134 1.2314 3.6080 H 1 noname 0.0648 53 H26 -1.6702 3.3963 4.1553 H 1 noname 0.0566 54 H27 -1.2600 3.7873 2.4679 H 1 noname 0.0566 55 H28 -3.5829 4.9713 4.0551 H 1 noname 0.0290 56 H29 -3.1726 5.3622 2.3678 H 1 noname 0.0290 57 H30 -1.3608 5.7940 4.7861 H 1 noname 0.0267 58 H31 -0.9506 6.1850 3.0987 H 1 noname 0.0267 59 H32 -3.2735 7.3689 4.6859 H 1 noname 0.0266 60 H33 -2.8632 7.7599 2.9986 H 1 noname 0.0266 61 H34 -1.0514 8.1916 5.4169 H 1 noname 0.0266 62 H35 -0.6412 8.5826 3.7295 H 1 noname 0.0266 63 H36 -2.9641 9.7666 5.3168 H 1 noname 0.0264 64 H37 -2.5538 10.1576 3.6294 H 1 noname 0.0264 65 H38 -1.6415 11.8599 5.1846 H 1 noname 0.0230 66 H39 -0.7420 10.5893 6.0477 H 1 noname 0.0230 67 H40 -0.3318 10.9803 4.3604 H 1 noname 0.0230 @BOND 1 1 12 2 2 20 2 1 3 2 21 1 4 3 4 1 5 3 5 1 6 3 11 1 7 3 28 1 8 4 6 1 9 4 10 1 10 4 29 1 11 5 7 1 12 5 8 1 13 5 30 1 14 6 9 1 15 6 12 1 16 6 17 1 17 7 13 1 18 7 16 1 19 7 31 1 20 8 9 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 10 14 1 26 10 36 1 27 10 37 1 28 11 15 1 29 11 38 1 30 11 39 1 31 12 14 1 32 13 15 1 33 13 19 2 34 14 40 1 35 14 41 1 36 15 42 1 37 15 43 1 38 16 18 1 39 16 44 1 40 16 45 1 41 17 46 1 42 17 47 1 43 17 48 1 44 18 20 1 45 18 49 1 46 18 50 1 47 19 20 1 48 19 51 1 49 20 52 1 50 21 22 1 51 21 53 1 52 21 54 1 53 22 23 1 54 22 55 1 55 22 56 1 56 23 24 1 57 23 57 1 58 23 58 1 59 24 25 1 60 24 59 1 61 24 60 1 62 25 26 1 63 25 61 1 64 25 62 1 65 26 27 1 66 26 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 27 67 1 @SUBSTRUCTURE 1 noname 1