@MOLECULE 125334 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 7.4793 0.0251 0.2320 S 1 noname -0.0613 2 O1 6.9960 -1.4635 0.5120 O.2 1 noname -0.1932 3 O2 8.3739 0.0536 -1.0822 O.2 1 noname -0.1932 4 N1 6.0994 1.0487 0.0133 N.3 1 noname 0.0110 5 C1 8.4480 0.6144 1.6300 C.3 1 noname 0.0604 6 C2 5.5215 1.4052 1.3561 C.3 1 noname 0.0290 7 C3 5.2474 0.5085 -1.0940 C.3 1 noname 0.0290 8 C4 4.1169 0.7997 1.6218 C.3 1 noname 0.0128 9 C5 3.7911 0.9924 -0.9664 C.3 1 noname 0.0128 10 N2 3.2311 0.7608 0.4165 N.3 1 noname -0.2963 11 C6 2.3815 -0.4458 0.5073 C.3 1 noname 0.0251 12 C7 1.2484 -0.3724 -0.4287 C.2 1 noname -0.0293 13 C8 1.1822 -1.2690 -1.5080 C.2 1 noname 0.0174 14 C9 0.2516 0.6064 -0.2357 C.2 1 noname 0.0031 15 N3 0.1442 -1.1429 -2.3805 N.2 1 noname -0.2455 16 C10 -0.7969 0.7868 -1.1624 C.2 1 noname 0.0131 17 C11 -0.8078 -0.1595 -2.2514 C.2 1 noname 0.0633 18 C12 -1.7034 1.8961 -1.0333 C.2 1 noname 0.0827 19 N4 -1.5568 0.0259 -3.3643 N.3 1 noname 0.0153 20 N5 -2.6981 2.1061 -1.9508 N.2 1 noname -0.2172 21 N6 -1.5910 2.7807 0.0196 N.2 1 noname -0.2386 22 C13 -1.1409 0.8310 -4.4025 C.2 1 noname 0.0035 23 C14 -3.6169 3.1056 -1.7947 C.2 1 noname 0.0964 24 C15 -2.4957 3.7811 0.2028 C.2 1 noname 0.0686 25 C16 -1.9916 0.9659 -5.5276 C.2 1 noname 0.0021 26 C17 0.1010 1.5538 -4.4205 C.2 1 noname 0.0223 27 N7 -3.5108 3.9133 -0.7020 N.2 1 noname -0.2274 28 N8 -4.5956 3.2866 -2.6919 N.3 1 noname -0.0771 29 C18 -2.3840 4.6910 1.3391 C.3 1 noname 0.0696 30 N9 -1.5863 1.7718 -6.5684 N.2 1 noname -0.2161 31 C19 0.5056 2.3808 -5.4977 C.2 1 noname 0.0768 32 C20 -0.3920 2.4683 -6.5904 C.2 1 noname 0.0776 33 F1 1.6369 3.0231 -5.4841 F 1 noname -0.1468 34 O3 -0.0801 3.2347 -7.6571 O.3 1 noname -0.2436 35 H1 8.8352 -0.2377 2.1887 H 1 noname 0.0440 36 H2 9.2793 1.2189 1.2670 H 1 noname 0.0440 37 H3 7.8162 1.2189 2.2808 H 1 noname 0.0440 38 H4 6.1941 0.9535 2.0853 H 1 noname 0.0458 39 H5 5.3906 2.4870 1.3324 H 1 noname 0.0458 40 H6 5.6445 0.9390 -2.0133 H 1 noname 0.0458 41 H7 5.2344 -0.5732 -0.9600 H 1 noname 0.0458 42 H8 4.2760 -0.2447 1.8905 H 1 noname 0.0444 43 H9 3.6171 1.4718 2.3193 H 1 noname 0.0444 44 H10 3.8103 2.0737 -1.1020 H 1 noname 0.0444 45 H11 3.1973 0.3696 -1.6355 H 1 noname 0.0444 46 H12 2.9971 -1.2829 0.1778 H 1 noname 0.0481 47 H13 1.9516 -0.4466 1.5090 H 1 noname 0.0481 48 H14 1.9251 -2.0508 -1.6661 H 1 noname 0.0843 49 H15 0.2927 1.2388 0.6512 H 1 noname 0.0635 50 H16 -2.4471 -0.4477 -3.4214 H 1 noname 0.1358 51 H17 -2.9513 0.4531 -5.5920 H 1 noname 0.0857 52 H18 0.7751 1.4700 -3.5680 H 1 noname 0.0672 53 H19 -4.8054 4.2150 -3.0300 H 1 noname 0.1273 54 H20 -5.1236 2.4948 -3.0300 H 1 noname 0.1273 55 H21 -2.2935 4.1138 2.2593 H 1 noname 0.0312 56 H22 -1.5018 5.3193 1.2161 H 1 noname 0.0312 57 H23 -3.2732 5.3193 1.3903 H 1 noname 0.0312 58 H24 0.1380 2.6713 -8.4031 H 1 noname 0.2200 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 33 1 36 31 32 1 37 32 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 19 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1