@MOLECULE 68537169 66 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.8715 2.6211 1.0101 O.3 1 noname -0.2028 2 O2 2.7177 -0.0454 -0.5971 O.3 1 noname -0.2028 3 O3 1.0532 3.8863 0.7543 O.2 1 noname -0.2538 4 O4 1.2003 -1.1436 -1.8875 O.2 1 noname -0.2538 5 C1 3.7154 1.4740 1.1657 C.3 1 noname 0.0941 6 C2 3.8695 0.7493 -0.2250 C.3 1 noname 0.0941 7 C3 5.0102 1.8842 1.9435 C.3 1 noname -0.0235 8 C4 5.1211 -0.1743 -0.2574 C.3 1 noname -0.0235 9 C5 6.3092 1.7922 1.1020 C.3 1 noname -0.0506 10 C6 6.4405 0.5089 0.2246 C.3 1 noname -0.0506 11 C7 1.5108 2.7453 0.9818 C.2 1 noname 0.1416 12 C8 2.2207 -0.4177 -1.8298 C.2 1 noname 0.1416 13 C9 0.5306 1.6480 1.0742 C.3 1 noname 0.0337 14 C10 2.7736 -0.0243 -3.1227 C.3 1 noname 0.0337 15 C11 0.5054 0.7392 2.3183 C.3 1 noname -0.0439 16 C12 2.1165 1.2783 -3.5835 C.3 1 noname -0.0439 17 C13 -0.5971 -0.3100 2.1612 C.3 1 noname -0.0528 18 C14 2.6959 1.6905 -4.9382 C.3 1 noname -0.0528 19 C15 -0.6221 -1.2124 3.3965 C.3 1 noname -0.0533 20 C16 2.0387 2.9931 -5.3989 C.3 1 noname -0.0533 21 C17 -1.7246 -2.2615 3.2394 C.3 1 noname -0.0535 22 C18 2.6181 3.4052 -6.7537 C.3 1 noname -0.0535 23 C19 -1.7496 -3.1639 4.4747 C.3 1 noname -0.0561 24 C20 1.9609 4.7079 -7.2144 C.3 1 noname -0.0561 25 C21 -2.8521 -4.2131 4.3176 C.3 1 noname -0.0654 26 C22 2.5403 5.1200 -8.5691 C.3 1 noname -0.0654 27 H1 3.2669 0.7853 1.8541 H 1 noname 0.0637 28 H2 3.9727 1.5084 -0.9970 H 1 noname 0.0637 29 H3 4.8974 2.8978 2.3279 H 1 noname 0.0294 30 H4 5.1205 1.1612 2.7517 H 1 noname 0.0294 31 H5 4.9319 -1.0638 0.3435 H 1 noname 0.0294 32 H6 5.2605 -0.5617 -1.2667 H 1 noname 0.0294 33 H7 6.3954 2.6755 0.4691 H 1 noname 0.0267 34 H8 7.1713 1.8626 1.7652 H 1 noname 0.0267 35 H9 7.0607 -0.2231 0.7421 H 1 noname 0.0267 36 H10 6.9975 0.8256 -0.6572 H 1 noname 0.0267 37 H11 -0.4702 2.0382 0.8890 H 1 noname 0.0372 38 H12 0.7683 0.9451 0.2757 H 1 noname 0.0372 39 H13 2.5791 -0.8081 -3.8548 H 1 noname 0.0372 40 H14 3.8491 0.1251 -3.0277 H 1 noname 0.0372 41 H15 0.3095 1.3422 3.2049 H 1 noname 0.0272 42 H16 1.4690 0.2407 2.4236 H 1 noname 0.0272 43 H17 1.0410 1.1288 -3.6785 H 1 noname 0.0272 44 H18 2.3111 2.0621 -2.8514 H 1 noname 0.0272 45 H19 -1.5607 0.1885 2.0558 H 1 noname 0.0267 46 H20 -0.4011 -0.9130 1.2746 H 1 noname 0.0267 47 H21 2.5013 0.9066 -5.6702 H 1 noname 0.0267 48 H22 3.7714 1.8399 -4.8431 H 1 noname 0.0267 49 H23 -0.8180 -0.6093 4.2831 H 1 noname 0.0266 50 H24 0.3415 -1.7109 3.5018 H 1 noname 0.0266 51 H25 0.9632 2.8436 -5.4940 H 1 noname 0.0266 52 H26 2.2333 3.7769 -4.6669 H 1 noname 0.0266 53 H27 -2.6882 -1.7630 3.1340 H 1 noname 0.0266 54 H28 -1.5286 -2.8646 2.3528 H 1 noname 0.0266 55 H29 2.4235 2.6214 -7.4857 H 1 noname 0.0266 56 H30 3.6936 3.5547 -6.6586 H 1 noname 0.0266 57 H31 -1.9455 -2.5609 5.3613 H 1 noname 0.0264 58 H32 -0.7860 -3.6624 4.5800 H 1 noname 0.0264 59 H33 0.8854 4.5584 -7.3095 H 1 noname 0.0264 60 H34 2.1555 5.4917 -6.4823 H 1 noname 0.0264 61 H35 -2.8699 -4.8560 5.1976 H 1 noname 0.0230 62 H36 -3.8157 -3.7146 4.2122 H 1 noname 0.0230 63 H37 -2.6561 -4.8161 3.4310 H 1 noname 0.0230 64 H38 2.0721 6.0480 -8.8973 H 1 noname 0.0230 65 H39 2.3457 4.3362 -9.3011 H 1 noname 0.0230 66 H40 3.6158 5.2695 -8.4740 H 1 noname 0.0230 @BOND 1 5 1 1 2 1 11 1 3 6 2 1 4 2 12 1 5 3 11 2 6 4 12 2 7 5 6 1 8 5 7 1 9 5 27 1 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 31 1 17 8 32 1 18 9 10 1 19 9 33 1 20 9 34 1 21 10 35 1 22 10 36 1 23 11 13 1 24 12 14 1 25 13 15 1 26 13 37 1 27 13 38 1 28 14 16 1 29 14 39 1 30 14 40 1 31 15 17 1 32 15 41 1 33 15 42 1 34 16 18 1 35 16 43 1 36 16 44 1 37 17 19 1 38 17 45 1 39 17 46 1 40 18 20 1 41 18 47 1 42 18 48 1 43 19 21 1 44 19 49 1 45 19 50 1 46 20 22 1 47 20 51 1 48 20 52 1 49 21 23 1 50 21 53 1 51 21 54 1 52 22 24 1 53 22 55 1 54 22 56 1 55 23 25 1 56 23 57 1 57 23 58 1 58 24 26 1 59 24 59 1 60 24 60 1 61 25 61 1 62 25 62 1 63 25 63 1 64 26 64 1 65 26 65 1 66 26 66 1 @SUBSTRUCTURE 1 noname 1