@MOLECULE 91667780 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.7325 4.2943 -3.7556 O.3 1 noname -0.3864 2 O2 4.4690 1.4568 0.3884 O.3 1 noname -0.3926 3 O3 5.4995 4.5377 -4.0927 O.3 1 noname -0.3876 4 O4 5.3583 4.8544 -6.9573 O.3 1 noname -0.3934 5 O5 -1.9901 1.6495 3.4445 O.2 1 noname -0.3030 6 C1 3.7568 2.2791 -2.7848 C.3 1 noname 0.0048 7 C2 2.2808 1.7194 -2.6450 C.3 1 noname -0.0262 8 C3 3.5055 3.1214 -4.0992 C.3 1 noname 0.0986 9 C4 2.0965 0.9972 -1.2648 C.3 1 noname -0.0128 10 C5 2.1374 2.1454 -0.1825 C.3 1 noname 0.0043 11 C6 4.2151 3.0759 -1.4812 C.3 1 noname -0.0181 12 C7 1.9188 1.1503 -4.0275 C.3 1 noname -0.0464 13 C8 3.6719 2.5492 -0.0878 C.3 1 noname 0.0593 14 C9 2.5742 2.1949 -4.9634 C.3 1 noname -0.0206 15 C10 1.0933 1.9778 1.0321 C.3 1 noname 0.0171 16 C11 4.8440 1.1467 -2.9949 C.3 1 noname -0.0564 17 C12 4.7390 3.6400 -4.9088 C.3 1 noname 0.1063 18 C13 1.1717 -0.1034 -1.0792 C.2 1 noname -0.0666 19 C14 0.2952 0.6719 0.9975 C.2 1 noname -0.0216 20 C15 0.4691 -0.3424 0.0391 C.2 1 noname -0.0505 21 C16 1.8561 2.2412 2.3900 C.3 1 noname -0.0516 22 C17 0.0344 3.0754 1.0225 C.2 1 noname -0.0392 23 C18 4.2637 4.3738 -6.1982 C.3 1 noname 0.0720 24 C19 -0.8359 0.6069 1.7704 C.2 1 noname 0.0291 25 C20 -0.0814 -1.6984 0.1223 C.3 1 noname -0.0398 26 C21 -1.1142 2.9168 1.7046 C.2 1 noname 0.0168 27 C22 -1.3094 1.7339 2.3921 C.2 1 noname 0.0662 28 H1 1.5475 2.5428 -2.6127 H 1 noname 0.0315 29 H2 2.9843 0.3794 -1.1378 H 1 noname 0.0353 30 H3 1.7981 3.0776 -0.6386 H 1 noname 0.0347 31 H4 3.9052 4.1154 -1.5693 H 1 noname 0.0300 32 H5 5.3095 3.1168 -1.4250 H 1 noname 0.0300 33 H6 0.8379 1.1109 -4.1920 H 1 noname 0.0271 34 H7 2.3297 0.1550 -4.1899 H 1 noname 0.0271 35 H8 3.8126 3.3646 0.6216 H 1 noname 0.0603 36 H9 1.8053 2.8004 -5.4546 H 1 noname 0.0297 37 H10 3.1260 1.6695 -5.7461 H 1 noname 0.0297 38 H11 5.8368 1.5812 -3.0909 H 1 noname 0.0237 39 H12 4.6779 0.5393 -3.8798 H 1 noname 0.0237 40 H13 4.9097 0.4717 -2.1452 H 1 noname 0.0237 41 H14 5.3859 2.8057 -5.2042 H 1 noname 0.0655 42 H15 1.2149 -0.7636 -1.8353 H 1 noname 0.0581 43 H16 3.3245 4.8514 -3.2115 H 1 noname 0.2109 44 H17 1.2052 2.1419 3.2562 H 1 noname 0.0243 45 H18 2.2521 3.2624 2.4266 H 1 noname 0.0243 46 H19 2.6846 1.5512 2.5293 H 1 noname 0.0243 47 H20 0.1501 3.9214 0.5200 H 1 noname 0.0586 48 H21 5.3953 1.7724 0.3783 H 1 noname 0.2104 49 H22 3.6146 5.2146 -5.9449 H 1 noname 0.0591 50 H23 3.6948 3.7078 -6.8503 H 1 noname 0.0591 51 H24 -1.4376 -0.1884 1.8013 H 1 noname 0.0666 52 H25 6.2281 4.8564 -4.6645 H 1 noname 0.2106 53 H26 -0.4859 -1.9584 1.1016 H 1 noname 0.0279 54 H27 -0.8550 -1.8235 -0.6353 H 1 noname 0.0279 55 H28 0.6994 -2.3980 -0.1763 H 1 noname 0.0279 56 H29 -1.8769 3.5920 1.6382 H 1 noname 0.0660 57 H30 5.0253 5.3093 -7.7589 H 1 noname 0.2101 @BOND 1 8 1 1 2 1 43 1 3 13 2 1 4 2 48 1 5 17 3 1 6 3 52 1 7 4 23 1 8 4 57 1 9 5 27 2 10 6 7 1 11 6 8 1 12 6 11 1 13 6 16 1 14 7 9 1 15 7 12 1 16 7 28 1 17 8 14 1 18 8 17 1 19 9 10 1 20 9 18 1 21 9 29 1 22 10 13 1 23 10 15 1 24 10 30 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 14 1 29 12 33 1 30 12 34 1 31 13 35 1 32 14 36 1 33 14 37 1 34 15 19 1 35 15 21 1 36 15 22 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 23 1 41 17 41 1 42 18 20 2 43 18 42 1 44 19 20 1 45 19 24 2 46 20 25 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 26 2 51 22 47 1 52 23 49 1 53 23 50 1 54 24 27 1 55 24 51 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 27 1 60 26 56 1 @SUBSTRUCTURE 1 noname 1