@MOLECULE 50343191 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9649 -2.2434 0.7794 S 1 noname -0.0663 2 O1 -5.8771 -2.4959 2.3467 O.2 1 noname -0.1891 3 O2 -6.4050 -3.5860 0.0501 O.2 1 noname -0.1891 4 N1 -7.0958 -1.0405 0.4684 N.3 1 noname 0.1386 5 C1 -4.4170 -1.7465 0.1877 C.2 1 noname 0.0653 6 C2 -8.2602 -1.3615 1.0486 C.2 1 noname 0.0981 7 C3 -7.2821 -0.9193 -0.9240 C.3 1 noname 0.0134 8 C4 -3.8138 -0.6016 0.6951 C.2 1 noname 0.0879 9 C5 -3.7765 -2.4921 -0.7951 C.2 1 noname 0.0267 10 N2 -8.6671 -2.6474 1.2427 N.2 1 noname -0.2037 11 N3 -9.1527 -0.4292 1.5019 N.2 1 noname -0.2168 12 F1 -4.4133 0.0964 1.6150 F 1 noname -0.1516 13 C6 -2.5701 -0.2023 0.2198 C.2 1 noname 0.0137 14 C7 -2.5328 -2.0929 -1.2704 C.2 1 noname -0.0409 15 C8 -9.8570 -3.0207 1.8354 C.2 1 noname 0.0332 16 C9 -10.3582 -0.6720 2.1035 C.2 1 noname 0.0171 17 C10 -1.9296 -0.9480 -0.7630 C.2 1 noname -0.0160 18 C11 -10.1816 -4.4252 1.9911 C.2 1 noname -0.0143 19 C12 -10.7622 -1.9971 2.2958 C.2 1 noname -0.0048 20 C13 -11.4195 -4.8222 2.6128 C.2 1 noname 0.0145 21 C14 -9.2549 -5.4363 1.5242 C.2 1 noname -0.0158 22 C15 -11.6616 -6.1906 2.7205 C.2 1 noname 0.0501 23 C16 -9.5244 -6.8289 1.6376 C.2 1 noname -0.0004 24 S2 -13.0182 -7.0912 3.3740 S.3 1 noname -0.1494 25 C17 -10.7623 -7.1664 2.2403 C.2 1 noname 0.0416 26 C18 -12.4078 -8.7033 2.9740 C.2 1 noname 0.1125 27 N4 -11.2037 -8.4484 2.3960 N.2 1 noname -0.1898 28 N5 -12.9918 -9.8900 3.1891 N.3 1 noname -0.0936 29 C19 -12.3737 -11.0186 2.8150 C.2 1 noname 0.1372 30 O3 -12.9185 -12.1256 3.0155 O.2 1 noname -0.2752 31 C20 -11.0639 -10.9552 2.1731 C.3 1 noname 0.0099 32 H1 -7.3418 -1.9119 -1.3704 H 1 noname 0.0414 33 H2 -8.2064 -0.3761 -1.1209 H 1 noname 0.0414 34 H3 -6.4421 -0.3761 -1.3570 H 1 noname 0.0414 35 H4 -4.2495 -3.3899 -1.1930 H 1 noname 0.0640 36 H5 -2.0972 0.6955 0.6177 H 1 noname 0.0653 37 H6 -2.0306 -2.6776 -2.0411 H 1 noname 0.0623 38 H7 -10.9789 0.1661 2.4204 H 1 noname 0.0841 39 H8 -0.9544 -0.6349 -1.1358 H 1 noname 0.0623 40 H9 -11.7176 -2.2171 2.7721 H 1 noname 0.0661 41 H10 -12.1514 -4.1082 2.9905 H 1 noname 0.0645 42 H11 -8.3121 -5.1358 1.0670 H 1 noname 0.0630 43 H12 -8.8270 -7.5887 1.2851 H 1 noname 0.0646 44 H13 -13.8979 -9.9339 3.6331 H 1 noname 0.1394 45 H14 -10.2867 -10.9175 2.9364 H 1 noname 0.0324 46 H15 -10.9206 -11.8392 1.5518 H 1 noname 0.0324 47 H16 -11.0066 -10.0614 1.5518 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 13 17 2 17 14 17 1 18 15 18 1 19 15 19 2 20 16 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 26 27 2 32 28 29 1 33 29 30 2 34 29 31 1 35 7 32 1 36 7 33 1 37 7 34 1 38 9 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 28 44 1 48 31 45 1 49 31 46 1 50 31 47 1 @SUBSTRUCTURE 1 noname 1