@MOLECULE 119026007 41 41 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0252 0.0243 -0.4660 S.3 1 noname -0.1735 2 O1 4.6243 4.6978 1.1481 O.3 1 noname -0.3892 3 O2 3.4391 1.5301 -0.2172 O.3 1 noname -0.2157 4 O3 1.5055 4.8091 -4.7924 O.3 1 noname -0.3949 5 N1 6.6703 2.9637 2.0740 N.3 1 noname -0.3093 6 N2 2.2882 1.8595 -2.8115 N.3 1 noname -0.0710 7 N3 1.4176 0.4238 0.3266 N.2 1 noname -0.1248 8 N4 0.4134 0.7181 -1.9576 N.2 1 noname -0.1672 9 C1 7.2550 2.1014 3.0996 C.3 1 noname 0.0099 10 C2 5.3398 2.4699 1.7226 C.3 1 noname 0.0241 11 C3 4.7279 3.3724 0.6493 C.3 1 noname 0.0905 12 C4 8.6474 2.6182 3.4673 C.3 1 noname -0.0474 13 C5 7.3666 0.6732 2.5621 C.3 1 noname -0.0474 14 C6 6.3630 2.1103 4.3426 C.3 1 noname -0.0474 15 C7 3.3355 2.8556 0.2816 C.3 1 noname 0.0825 16 C8 2.2105 1.0741 -0.5416 C.2 1 noname 0.1663 17 C9 1.6473 1.2360 -1.8135 C.2 1 noname 0.1552 18 C10 1.5336 2.9744 -3.2307 C.3 1 noname 0.0249 19 C11 2.2655 3.6863 -4.3702 C.3 1 noname 0.0561 20 H1 7.2661 2.9578 1.2436 H 1 noname 0.1228 21 H2 4.7043 2.4763 2.6082 H 1 noname 0.0455 22 H3 5.4193 1.4525 1.3397 H 1 noname 0.0455 23 H4 5.3633 3.3660 -0.2363 H 1 noname 0.0638 24 H5 9.0833 1.9752 4.2319 H 1 noname 0.0249 25 H6 8.5679 3.6356 3.8501 H 1 noname 0.0249 26 H7 7.8025 0.0303 3.3268 H 1 noname 0.0249 27 H8 6.3747 0.3051 2.3002 H 1 noname 0.0249 28 H9 8.0021 0.6669 1.6766 H 1 noname 0.0249 29 H10 6.7990 1.4674 5.1073 H 1 noname 0.0249 30 H11 5.3711 1.7421 4.0807 H 1 noname 0.0249 31 H12 6.2835 3.1277 4.7255 H 1 noname 0.0249 32 H13 9.2828 2.6118 2.5817 H 1 noname 0.0249 33 H14 2.7000 2.8619 1.1672 H 1 noname 0.0600 34 H15 2.8996 3.4985 -0.4831 H 1 noname 0.0600 35 H16 4.2323 5.2759 0.4606 H 1 noname 0.2106 36 H17 0.5559 2.6413 -3.5789 H 1 noname 0.0456 37 H18 1.4066 3.6622 -2.3947 H 1 noname 0.0456 38 H19 3.1583 2.1560 -2.5016 H 1 noname 0.1298 39 H20 2.3925 2.9985 -5.2062 H 1 noname 0.0576 40 H21 3.2431 4.0194 -4.0220 H 1 noname 0.0576 41 H22 1.9743 5.2651 -5.5223 H 1 noname 0.2100 @BOND 1 1 7 1 2 1 8 1 3 11 2 1 4 2 35 1 5 3 15 1 6 3 16 1 7 4 19 1 8 4 41 1 9 5 9 1 10 5 10 1 11 5 20 1 12 6 17 1 13 6 18 1 14 6 38 1 15 7 16 2 16 8 17 2 17 9 12 1 18 9 13 1 19 9 14 1 20 10 11 1 21 10 21 1 22 10 22 1 23 11 15 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 32 1 28 13 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 14 31 1 34 15 33 1 35 15 34 1 36 16 17 1 37 18 19 1 38 18 36 1 39 18 37 1 40 19 39 1 41 19 40 1 @SUBSTRUCTURE 1 noname 1