@MOLECULE 71528767 55 58 1 SMALL USER_CHARGES @ATOM 1 F1 -5.3861 -4.3203 1.1742 F 1 noname -0.2454 2 F2 -3.3259 -0.6455 -1.9238 F 1 noname -0.1619 3 F3 1.9445 -0.5477 4.5293 F 1 noname -0.2505 4 O1 -0.9243 -1.2881 2.0845 O.3 1 noname -0.2697 5 O2 0.5969 2.0699 -2.6441 O.2 1 noname -0.2888 6 O3 3.7742 3.5631 -0.4615 O.3 1 noname -0.2151 7 O4 2.7371 3.5128 -2.3880 O.2 1 noname -0.2535 8 N1 -4.4107 -1.9186 4.6324 N.3 1 noname -0.3135 9 N2 -3.2945 -1.5735 0.6883 N.3 1 noname -0.1014 10 N3 1.1423 0.5997 1.0969 N.3 1 noname 0.0532 11 C1 -3.8725 -2.7199 5.7359 C.3 1 noname 0.0069 12 C2 -5.0370 -2.0839 2.1777 C.3 1 noname 0.0170 13 C3 -3.7117 -1.8652 6.9965 C.3 1 noname -0.0363 14 C4 -2.4792 -2.2589 6.1820 C.3 1 noname -0.0363 15 C5 -4.4570 -2.7765 3.4368 C.3 1 noname 0.0023 16 C6 -5.1537 -2.9867 0.9243 C.3 1 noname 0.1184 17 C7 -4.0765 -0.9787 1.7120 C.3 1 noname 0.0102 18 C8 -3.8263 -2.7951 0.1712 C.3 1 noname 0.0351 19 C9 -2.2204 -0.9100 0.1453 C.2 1 noname 0.0615 20 C10 -1.0194 -0.6676 0.8827 C.2 1 noname 0.0170 21 C11 -2.2998 -0.4082 -1.1620 C.2 1 noname 0.0202 22 C12 -0.0151 0.2362 0.4141 C.2 1 noname 0.0208 23 C13 -0.1891 0.7678 -0.9098 C.2 1 noname -0.0228 24 C14 -1.2995 0.3924 -1.6946 C.2 1 noname 0.0203 25 C15 0.7505 1.6615 -1.4679 C.2 1 noname 0.0974 26 C16 1.6638 -0.0513 2.2819 C.3 1 noname 0.0015 27 C17 2.0026 1.5446 0.5721 C.2 1 noname 0.0000 28 C18 1.8481 2.1164 -0.7118 C.2 1 noname 0.1016 29 C19 -0.4328 -2.6384 1.9716 C.3 1 noname 0.0424 30 C20 1.1199 0.1864 3.7109 C.3 1 noname 0.0935 31 C21 2.7786 3.0644 -1.2203 C.2 1 noname 0.1174 32 H1 -4.2464 -3.7192 5.9588 H 1 noname 0.0464 33 H2 -6.0110 -1.6571 2.4246 H 1 noname 0.0359 34 H3 -2.1628 -1.4140 5.5702 H 1 noname 0.0283 35 H4 -1.8239 -2.7889 6.8732 H 1 noname 0.0283 36 H5 -3.9808 -0.8330 6.7724 H 1 noname 0.0283 37 H6 -3.8526 -2.3643 7.9552 H 1 noname 0.0283 38 H7 -5.0347 -3.6745 3.6561 H 1 noname 0.0432 39 H8 -3.4569 -3.1510 3.2183 H 1 noname 0.0432 40 H9 -5.9756 -2.6399 0.2912 H 1 noname 0.0678 41 H10 -4.6500 -0.1503 1.2961 H 1 noname 0.0439 42 H11 -3.4699 -0.5436 2.5063 H 1 noname 0.0439 43 H12 -5.3561 -1.6086 4.8660 H 1 noname 0.1225 44 H13 -4.0260 -2.6822 -0.8943 H 1 noname 0.0465 45 H14 -3.1313 -3.6067 0.3866 H 1 noname 0.0465 46 H15 -1.4165 0.7098 -2.6413 H 1 noname 0.0661 47 H16 1.7505 -1.1224 2.0996 H 1 noname 0.0343 48 H17 2.6801 0.3291 2.3852 H 1 noname 0.0343 49 H18 2.8291 1.8466 1.1176 H 1 noname 0.0635 50 H19 -0.3762 -3.0885 2.9627 H 1 noname 0.0535 51 H20 -1.1097 -3.2204 1.3463 H 1 noname 0.0535 52 H21 0.5594 -2.6273 1.5205 H 1 noname 0.0535 53 H22 0.1024 -0.1983 3.7810 H 1 noname 0.0627 54 H23 1.1209 1.2486 3.9552 H 1 noname 0.0627 55 H24 4.4242 4.2100 -0.8477 H 1 noname 0.2216 @BOND 1 16 1 1 2 2 21 1 3 3 30 1 4 4 20 1 5 4 29 1 6 5 25 2 7 6 31 1 8 6 55 1 9 7 31 2 10 8 11 1 11 8 15 1 12 8 43 1 13 9 17 1 14 9 18 1 15 9 19 1 16 10 22 1 17 10 26 1 18 10 27 1 19 11 13 1 20 11 14 1 21 11 32 1 22 12 15 1 23 12 16 1 24 12 17 1 25 12 33 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 34 1 30 14 35 1 31 15 38 1 32 15 39 1 33 16 18 1 34 16 40 1 35 17 41 1 36 17 42 1 37 18 44 1 38 18 45 1 39 19 20 1 40 19 21 2 41 20 22 2 42 21 24 1 43 22 23 1 44 23 24 2 45 23 25 1 46 24 46 1 47 25 28 1 48 26 30 1 49 26 47 1 50 26 48 1 51 27 28 2 52 27 49 1 53 28 31 1 54 29 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1