@MOLECULE 71579292 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4677 -2.8788 -4.0813 S 1 noname 0.0317 2 O1 -0.8787 2.4573 -2.6985 O.3 1 noname -0.2636 3 O2 1.5215 4.4251 -3.3921 O.3 1 noname -0.3896 4 O3 3.6158 0.6871 -3.2908 O.3 1 noname -0.2820 5 O4 -0.1395 -1.5708 -5.1495 O.3 1 noname -0.0840 6 O5 -3.9544 7.9310 -3.3422 O.3 1 noname -0.2676 7 O6 -4.9587 5.5719 -2.1647 O.3 1 noname -0.2756 8 O7 -2.1173 -2.8065 -3.6368 O.3 1 noname -0.1147 9 O8 -0.1878 -4.2587 -4.8450 O.2 1 noname -0.1259 10 O9 0.4366 -2.8010 -2.7591 O.2 1 noname -0.1259 11 C1 1.1182 3.9302 -2.0998 C.3 1 noname 0.0892 12 C2 -0.4288 3.6150 -1.9420 C.3 1 noname 0.1155 13 C3 1.9792 2.6498 -2.0310 C.3 1 noname 0.0453 14 C4 1.4165 1.5837 -2.8904 C.2 1 noname 0.0100 15 C5 0.0208 1.5149 -3.1337 C.2 1 noname 0.0216 16 C6 -1.3568 4.7468 -2.2973 C.2 1 noname -0.0441 17 C7 2.2724 0.6246 -3.4635 C.2 1 noname 0.0201 18 C8 -0.4967 0.4482 -3.8924 C.2 1 noname 0.0123 19 C9 -2.7601 4.6204 -2.0681 C.2 1 noname -0.0110 20 C10 -0.9152 5.9816 -2.8366 C.2 1 noname -0.0511 21 C11 1.7478 -0.4243 -4.2267 C.2 1 noname 0.0111 22 C12 0.3618 -0.5237 -4.4360 C.2 1 noname 0.0253 23 C13 -3.6447 5.6736 -2.4076 C.2 1 noname 0.0273 24 C14 -1.7689 6.9840 -3.2560 C.2 1 noname -0.0192 25 C15 -3.1481 6.8665 -3.0040 C.2 1 noname 0.0241 26 C16 -4.0415 8.8224 -2.2241 C.3 1 noname 0.0424 27 H1 1.4139 4.6042 -1.2684 H 1 noname 0.0635 28 H2 -0.6107 3.3833 -0.8800 H 1 noname 0.0688 29 H3 2.0523 2.2911 -1.0091 H 1 noname 0.0345 30 H4 2.9822 2.9285 -2.3653 H 1 noname 0.0345 31 H5 -1.5047 0.3680 -4.0542 H 1 noname 0.0678 32 H6 -3.1481 3.7697 -1.6221 H 1 noname 0.0654 33 H7 1.3365 5.3607 -3.4492 H 1 noname 0.2105 34 H8 0.0697 6.2269 -2.9190 H 1 noname 0.0627 35 H9 2.3775 -1.1319 -4.6137 H 1 noname 0.0678 36 H10 -1.3591 7.8386 -3.6874 H 1 noname 0.0651 37 H11 4.0407 -0.0605 -3.7608 H 1 noname 0.2182 38 H12 -5.1478 4.7055 -1.7477 H 1 noname 0.2183 39 H13 -4.6781 9.6685 -2.4827 H 1 noname 0.0535 40 H14 -4.4676 8.2945 -1.3709 H 1 noname 0.0535 41 H15 -3.0450 9.1823 -1.9680 H 1 noname 0.0535 42 H16 -2.4597 -3.7150 -3.5031 H 1 noname 0.2408 @BOND 1 1 5 1 2 1 8 1 3 1 9 2 4 1 10 2 5 2 12 1 6 2 15 1 7 11 3 1 8 3 33 1 9 4 17 1 10 4 37 1 11 5 22 1 12 6 25 1 13 6 26 1 14 7 23 1 15 7 38 1 16 8 42 1 17 11 12 1 18 11 13 1 19 11 27 1 20 12 16 1 21 12 28 1 22 13 14 1 23 13 29 1 24 13 30 1 25 14 15 1 26 14 17 2 27 15 18 2 28 16 19 2 29 16 20 1 30 17 21 1 31 18 22 1 32 18 31 1 33 19 23 1 34 19 32 1 35 20 24 2 36 20 34 1 37 21 22 2 38 21 35 1 39 23 25 2 40 24 25 1 41 24 36 1 42 26 39 1 43 26 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1