@MOLECULE 112500421 66 66 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7043 1.9744 -0.0981 O.3 1 noname -0.2513 2 O2 1.5971 -1.6958 -1.2003 O.3 1 noname -0.3936 3 N1 0.9538 0.5835 0.2600 N.2 1 noname -0.2222 4 C1 1.0087 0.6383 -1.0929 C.3 1 noname 0.1073 5 C2 -0.1408 1.6036 -1.3564 C.3 1 noname 0.0820 6 C3 -1.1884 0.3035 2.5843 C.3 1 noname -0.0457 7 C4 -1.4271 0.3884 4.0932 C.3 1 noname -0.0528 8 C5 -0.1938 1.3872 2.1635 C.3 1 noname 0.0117 9 C6 -2.4217 -0.6954 4.5140 C.3 1 noname -0.0533 10 C7 0.0293 1.3079 0.7532 C.2 1 noname 0.0263 11 C8 -2.6604 -0.6105 6.0229 C.3 1 noname -0.0530 12 C9 0.6647 -0.7349 -1.6733 C.3 1 noname 0.0705 13 C10 2.3796 1.1457 -1.5446 C.3 1 noname -0.0351 14 C11 -3.6550 -1.6942 6.4437 C.3 1 noname -0.0498 15 C12 -2.5398 -2.5084 13.7608 C.3 1 noname -0.0533 16 C13 -3.2970 -1.7021 12.7038 C.3 1 noname -0.0530 17 C14 -1.9572 -1.5567 14.8076 C.3 1 noname -0.0533 18 C15 -3.8797 -2.6538 11.6570 C.3 1 noname -0.0498 19 C16 -3.8937 -1.6093 7.9526 C.3 1 noname -0.0350 20 C17 -1.2000 -2.3630 15.8646 C.3 1 noname -0.0535 21 C18 -4.6369 -1.8475 10.5999 C.3 1 noname -0.0350 22 C19 -4.8233 -2.6222 8.3459 C.2 1 noname -0.0885 23 C20 -5.1814 -2.7370 9.6216 C.2 1 noname -0.0885 24 C21 -0.6173 -1.4113 16.9114 C.3 1 noname -0.0561 25 C22 0.1399 -2.2176 17.9685 C.3 1 noname -0.0654 26 H1 -0.8994 1.1085 -1.9625 H 1 noname 0.0598 27 H2 0.2695 2.5315 -1.7549 H 1 noname 0.0598 28 H3 -2.1315 0.4519 2.0584 H 1 noname 0.0271 29 H4 -0.7839 -0.6775 2.3351 H 1 noname 0.0271 30 H5 -1.8316 1.3694 4.3424 H 1 noname 0.0267 31 H6 -0.4840 0.2400 4.6191 H 1 noname 0.0267 32 H7 -0.5983 2.3682 2.4127 H 1 noname 0.0353 33 H8 0.7493 1.2388 2.6894 H 1 noname 0.0353 34 H9 -3.3648 -0.5470 3.9881 H 1 noname 0.0266 35 H10 -2.0172 -1.6764 4.2648 H 1 noname 0.0266 36 H11 -3.0649 0.3705 6.2721 H 1 noname 0.0267 37 H12 -1.7173 -0.7589 6.5488 H 1 noname 0.0267 38 H13 -0.3402 -1.0197 -1.3617 H 1 noname 0.0589 39 H14 0.7088 -0.6908 -2.7615 H 1 noname 0.0589 40 H15 2.4117 1.1854 -2.6334 H 1 noname 0.0257 41 H16 2.5494 2.1432 -1.1395 H 1 noname 0.0257 42 H17 3.1545 0.4698 -1.1827 H 1 noname 0.0257 43 H18 -4.5981 -1.5458 5.9177 H 1 noname 0.0270 44 H19 -3.2505 -2.6752 6.1945 H 1 noname 0.0270 45 H20 -3.2237 -3.2059 14.2445 H 1 noname 0.0266 46 H21 -1.7316 -3.0634 13.2845 H 1 noname 0.0266 47 H22 -4.1052 -1.1472 13.1801 H 1 noname 0.0267 48 H23 -2.6132 -1.0046 12.2200 H 1 noname 0.0267 49 H24 -2.7654 -1.0018 15.2839 H 1 noname 0.0266 50 H25 -1.2733 -0.8592 14.3239 H 1 noname 0.0266 51 H26 -4.5635 -3.3513 12.1407 H 1 noname 0.0270 52 H27 -3.0715 -3.2088 11.1806 H 1 noname 0.0270 53 H28 -4.2982 -0.6283 8.2018 H 1 noname 0.0309 54 H29 -2.9506 -1.7577 8.4785 H 1 noname 0.0309 55 H30 -1.8838 -3.0605 16.3484 H 1 noname 0.0266 56 H31 -0.3918 -2.9180 15.3883 H 1 noname 0.0266 57 H32 -5.4451 -1.2926 11.0763 H 1 noname 0.0309 58 H33 -3.9530 -1.1500 10.1162 H 1 noname 0.0309 59 H34 -5.2003 -3.2380 7.6686 H 1 noname 0.0572 60 H35 -5.8250 -3.4383 9.8939 H 1 noname 0.0572 61 H36 -1.4255 -0.8564 17.3878 H 1 noname 0.0264 62 H37 0.0665 -0.7138 16.4277 H 1 noname 0.0264 63 H38 1.3767 -2.5753 -1.5720 H 1 noname 0.2101 64 H39 0.5550 -1.5396 18.7142 H 1 noname 0.0230 65 H40 -0.5440 -2.9151 18.4522 H 1 noname 0.0230 66 H41 0.9481 -2.7726 17.4921 H 1 noname 0.0230 @BOND 1 1 5 1 2 1 10 1 3 2 12 1 4 2 63 1 5 3 4 1 6 3 10 2 7 4 5 1 8 4 12 1 9 4 13 1 10 5 26 1 11 5 27 1 12 6 7 1 13 6 8 1 14 6 28 1 15 6 29 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 10 1 20 8 32 1 21 8 33 1 22 9 11 1 23 9 34 1 24 9 35 1 25 11 14 1 26 11 36 1 27 11 37 1 28 12 38 1 29 12 39 1 30 13 40 1 31 13 41 1 32 13 42 1 33 14 19 1 34 14 43 1 35 14 44 1 36 15 16 1 37 15 17 1 38 15 45 1 39 15 46 1 40 16 18 1 41 16 47 1 42 16 48 1 43 17 20 1 44 17 49 1 45 17 50 1 46 18 21 1 47 18 51 1 48 18 52 1 49 19 22 1 50 19 53 1 51 19 54 1 52 20 24 1 53 20 55 1 54 20 56 1 55 21 23 1 56 21 57 1 57 21 58 1 58 22 23 2 59 22 59 1 60 23 60 1 61 24 25 1 62 24 61 1 63 24 62 1 64 25 64 1 65 25 65 1 66 25 66 1 @SUBSTRUCTURE 1 noname 1