@MOLECULE 50396807 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.9687 -1.5102 -1.2202 S 1 noname -0.0612 2 O1 8.8930 -0.2312 -1.4151 O.2 1 noname -0.1932 3 O2 8.7089 -2.5613 -0.2844 O.2 1 noname -0.1932 4 N1 6.4737 -1.0357 -0.4856 N.3 1 noname 0.0112 5 C1 7.6383 -2.2615 -2.8222 C.3 1 noname 0.0604 6 C2 6.7371 -0.5288 0.9037 C.3 1 noname 0.0316 7 C3 5.4381 -2.0824 -0.7425 C.3 1 noname 0.0290 8 C4 6.1597 -1.4161 2.0438 C.3 1 noname 0.0213 9 C5 4.3072 -2.0278 0.3036 C.3 1 noname 0.0131 10 N2 4.8431 -2.0614 1.7151 N.3 1 noname -0.2936 11 C6 6.0735 -0.5603 3.3204 C.3 1 noname -0.0482 12 C7 4.7749 -3.4185 2.3171 C.3 1 noname 0.0253 13 C8 3.3968 -3.9052 2.3651 C.2 1 noname -0.0293 14 C9 3.0410 -5.0152 1.5758 C.2 1 noname 0.0174 15 C10 2.4366 -3.2279 3.1464 C.2 1 noname 0.0031 16 N3 1.7404 -5.4076 1.5799 N.2 1 noname -0.2455 17 C11 1.0724 -3.6052 3.1205 C.2 1 noname 0.0131 18 C12 0.7809 -4.7467 2.3017 C.2 1 noname 0.0633 19 C13 0.0991 -2.8208 3.8275 C.2 1 noname 0.0827 20 N4 -0.4782 -5.1206 1.9919 N.3 1 noname 0.0154 21 N5 -1.2257 -3.1729 3.7960 N.2 1 noname -0.2172 22 N6 0.4661 -1.7131 4.5596 N.2 1 noname -0.2386 23 C14 -1.1201 -4.5350 0.9494 C.2 1 noname 0.0044 24 C15 -2.1584 -2.4895 4.5170 C.2 1 noname 0.0964 25 C16 -0.4475 -1.0167 5.2920 C.2 1 noname 0.0686 26 C17 -2.4455 -4.9477 0.6475 C.2 1 noname 0.0025 27 C18 -0.5334 -3.5092 0.1311 C.2 1 noname 0.0228 28 N7 -1.7474 -1.4289 5.2703 N.2 1 noname -0.2274 29 N8 -3.4484 -2.8507 4.4870 N.3 1 noname -0.0771 30 C19 -0.0445 0.1435 6.0815 C.3 1 noname 0.0696 31 N9 -3.0938 -4.3494 -0.4067 N.2 1 noname -0.2146 32 C20 -1.2140 -2.8992 -0.9535 C.2 1 noname 0.0783 33 C21 -2.5385 -3.3663 -1.1957 C.2 1 noname 0.0787 34 F1 -0.6639 -1.9717 -1.6813 F 1 noname -0.1465 35 O3 -3.2569 -2.8394 -2.2100 O.3 1 noname -0.2346 36 C22 -3.0274 -3.5907 -3.3929 C.3 1 noname 0.0441 37 H1 7.6582 -3.3470 -2.7255 H 1 noname 0.0440 38 H2 6.6566 -1.9462 -3.1758 H 1 noname 0.0440 39 H3 8.3999 -1.9462 -3.5354 H 1 noname 0.0440 40 H4 7.8213 -0.5582 1.0124 H 1 noname 0.0461 41 H5 6.2094 0.4233 0.9599 H 1 noname 0.0461 42 H6 4.9924 -1.8285 -1.7043 H 1 noname 0.0458 43 H7 5.9445 -3.0387 -0.6119 H 1 noname 0.0458 44 H8 6.8084 -2.2789 2.1949 H 1 noname 0.0478 45 H9 3.8246 -1.0569 0.1909 H 1 noname 0.0444 46 H10 3.7265 -2.9423 0.1832 H 1 noname 0.0444 47 H11 6.0147 -1.2125 4.1918 H 1 noname 0.0247 48 H12 6.9604 0.0688 3.3967 H 1 noname 0.0247 49 H13 5.1844 0.0688 3.2767 H 1 noname 0.0247 50 H14 5.3092 -4.0878 1.6427 H 1 noname 0.0481 51 H15 5.0970 -3.3182 3.3536 H 1 noname 0.0481 52 H16 3.7625 -5.5631 0.9698 H 1 noname 0.0843 53 H17 2.7539 -2.3998 3.7801 H 1 noname 0.0635 54 H18 -0.9379 -5.8354 2.5376 H 1 noname 0.1358 55 H19 -2.9613 -5.7180 1.2208 H 1 noname 0.0857 56 H20 0.4822 -3.1759 0.3445 H 1 noname 0.0672 57 H21 -4.1704 -2.1445 4.4756 H 1 noname 0.1273 58 H22 -3.6988 -3.8291 4.4756 H 1 noname 0.1273 59 H23 -0.1266 -0.0928 7.1424 H 1 noname 0.0312 60 H24 0.9876 0.4027 5.8457 H 1 noname 0.0312 61 H25 -0.6938 0.9866 5.8457 H 1 noname 0.0312 62 H26 -3.0722 -4.6550 -3.1618 H 1 noname 0.0535 63 H27 -3.7905 -3.3469 -4.1320 H 1 noname 0.0535 64 H28 -2.0432 -3.3469 -3.7929 H 1 noname 0.0535 @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 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 11 49 1 53 12 50 1 54 12 51 1 55 14 52 1 56 15 53 1 57 20 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1