@MOLECULE 68601474 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9951 1.0999 2.8145 S.3 1 noname -0.1669 2 F1 8.6993 -3.1239 11.1521 F 1 noname -0.1661 3 F2 9.7450 -4.7053 9.9613 F 1 noname -0.1661 4 F3 8.3795 -5.2859 11.6378 F 1 noname -0.1661 5 O1 -3.1560 -1.5196 -0.1492 O.3 1 noname -0.3841 6 O2 3.2724 -3.0787 4.2225 O.2 1 noname -0.2915 7 O3 7.3225 -2.0223 6.3759 O.2 1 noname -0.2958 8 N1 1.9405 -0.4184 0.4899 N.3 1 noname -0.2971 9 N2 3.8776 -1.5381 2.7081 N.3 1 noname -0.0717 10 N3 -4.3973 0.8569 3.1893 N.2 1 noname -0.2172 11 N4 5.3389 -2.8454 5.7271 N.3 1 noname -0.0717 12 C1 0.6987 -0.7319 -0.3032 C.3 1 noname 0.0100 13 C2 -0.0937 -2.0906 0.0104 C.3 1 noname -0.0344 14 C3 -0.1452 0.5951 -0.3317 C.3 1 noname -0.0344 15 C4 2.6981 -1.7609 1.9682 C.3 1 noname 0.0395 16 C5 2.9671 -1.4882 0.4830 C.3 1 noname 0.0157 17 C6 1.8448 -0.4874 1.9714 C.3 1 noname 0.0157 18 C7 -2.1873 -0.7616 0.5739 C.3 1 noname 0.1006 19 C8 -1.1911 -1.8574 1.0792 C.3 1 noname -0.0175 20 C9 -1.6682 0.3363 -0.4297 C.3 1 noname -0.0175 21 C10 -2.7782 -0.0423 1.7162 C.2 1 noname 0.0698 22 C11 4.1055 -2.2330 3.8309 C.2 1 noname 0.0460 23 C12 -4.1154 0.0141 2.1615 C.2 1 noname 0.0451 24 C13 5.3267 -2.0024 4.5970 C.3 1 noname 0.0769 25 C14 -3.4046 1.6006 3.7449 C.2 1 noname 0.0718 26 C15 6.3708 -2.8062 6.5812 C.2 1 noname 0.0141 27 C16 6.3827 -3.6373 7.6953 C.2 1 noname -0.0019 28 C17 7.4531 -3.5967 8.5812 C.2 1 noname 0.0155 29 C18 5.3244 -4.5090 7.9235 C.2 1 noname -0.0159 30 C19 7.4651 -4.4277 9.6953 C.2 1 noname 0.0052 31 C20 5.3364 -5.3400 9.0377 C.2 1 noname -0.0369 32 C21 6.4067 -5.2994 9.9236 C.2 1 noname -0.0107 33 C22 8.5894 -4.3851 10.6258 C.3 1 noname 0.4161 34 H1 1.0321 -0.8376 -1.3412 H 1 noname 0.0467 35 H2 0.0671 1.1800 0.5632 H 1 noname 0.0283 36 H3 0.1805 1.2278 -1.1574 H 1 noname 0.0283 37 H4 -0.5520 -2.4636 -0.9055 H 1 noname 0.0283 38 H5 0.6144 -2.8488 0.3449 H 1 noname 0.0283 39 H6 2.1322 -2.6618 2.2051 H 1 noname 0.0496 40 H7 0.8229 -0.7355 2.2583 H 1 noname 0.0447 41 H8 2.3697 0.3214 2.4798 H 1 noname 0.0447 42 H9 2.6109 -2.3297 -0.1112 H 1 noname 0.0447 43 H10 3.9820 -1.1164 0.3421 H 1 noname 0.0447 44 H11 -2.2069 1.2684 -0.2590 H 1 noname 0.0300 45 H12 -1.8492 -0.0536 -1.4314 H 1 noname 0.0300 46 H13 -1.7320 -2.7875 1.2536 H 1 noname 0.0300 47 H14 -0.7010 -1.5004 1.9850 H 1 noname 0.0300 48 H15 4.5241 -0.8819 2.4042 H 1 noname 0.1314 49 H16 -3.8373 -0.9166 -0.5133 H 1 noname 0.2113 50 H17 -4.8424 -0.5555 1.7288 H 1 noname 0.0852 51 H18 5.3623 -0.9618 4.9195 H 1 noname 0.0529 52 H19 6.1936 -2.2191 3.9727 H 1 noname 0.0529 53 H20 -3.4613 2.2765 4.5067 H 1 noname 0.0958 54 H21 4.6003 -3.4537 5.8864 H 1 noname 0.1319 55 H22 8.2298 -2.9570 8.4137 H 1 noname 0.0636 56 H23 4.5389 -4.5388 7.2735 H 1 noname 0.0630 57 H24 4.5597 -5.9797 9.2052 H 1 noname 0.0623 58 H25 6.4155 -5.9093 10.7411 H 1 noname 0.0628 @BOND 1 1 21 1 2 1 25 1 3 2 33 1 4 3 33 1 5 4 33 1 6 5 18 1 7 5 49 1 8 6 22 2 9 7 26 2 10 8 12 1 11 8 16 1 12 8 17 1 13 9 15 1 14 9 22 1 15 9 48 1 16 10 23 1 17 10 25 2 18 11 24 1 19 11 26 1 20 11 54 1 21 12 13 1 22 12 14 1 23 12 34 1 24 13 19 1 25 13 37 1 26 13 38 1 27 14 20 1 28 14 35 1 29 14 36 1 30 15 16 1 31 15 17 1 32 15 39 1 33 16 42 1 34 16 43 1 35 17 40 1 36 17 41 1 37 18 19 1 38 18 20 1 39 18 21 1 40 19 46 1 41 19 47 1 42 20 44 1 43 20 45 1 44 21 23 2 45 22 24 1 46 23 50 1 47 24 51 1 48 24 52 1 49 25 53 1 50 26 27 1 51 27 28 2 52 27 29 1 53 28 30 1 54 28 55 1 55 29 31 2 56 29 56 1 57 30 32 2 58 30 33 1 59 31 32 1 60 31 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1