@MOLECULE 58658354 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 3.2510 -0.5844 0.9342 O.3 1 noname -0.2179 2 O2 1.7881 0.4613 2.2904 O.2 1 noname -0.2547 3 C1 -0.1282 -0.1653 0.2023 C.3 1 noname -0.0284 4 C2 1.2565 0.4540 0.0021 C.3 1 noname 0.0480 5 C3 0.0930 1.3219 0.4857 C.3 1 noname -0.0372 6 C4 -0.8146 -0.3292 -1.1553 C.3 1 noname -0.0496 7 C5 -2.1993 -0.9485 -0.9551 C.3 1 noname -0.0530 8 C6 2.1114 0.1110 1.1348 C.2 1 noname 0.1366 9 C7 -2.8858 -1.1124 -2.3126 C.3 1 noname -0.0533 10 C8 -4.2704 -1.7317 -2.1124 C.3 1 noname -0.0533 11 C9 -4.9569 -1.8956 -3.4699 C.3 1 noname -0.0535 12 C10 -6.3416 -2.5149 -3.2698 C.3 1 noname -0.0561 13 C11 -7.0280 -2.6788 -4.6273 C.3 1 noname -0.0654 14 H1 -0.3767 -0.7056 1.1157 H 1 noname 0.0311 15 H2 1.6176 0.9248 -0.9123 H 1 noname 0.0411 16 H3 -0.2911 1.9114 -0.3468 H 1 noname 0.0278 17 H4 0.1057 1.6312 1.5308 H 1 noname 0.0278 18 H5 -0.9182 0.6464 -1.6302 H 1 noname 0.0269 19 H6 -0.2137 -0.9804 -1.7900 H 1 noname 0.0269 20 H7 -2.8003 -0.2973 -0.3203 H 1 noname 0.0266 21 H8 -2.0958 -1.9241 -0.4801 H 1 noname 0.0266 22 H9 -2.9893 -0.1368 -2.7875 H 1 noname 0.0266 23 H10 -2.2848 -1.7636 -2.9473 H 1 noname 0.0266 24 H11 -4.8714 -1.0805 -1.4777 H 1 noname 0.0266 25 H12 -4.1669 -2.7073 -1.6375 H 1 noname 0.0266 26 H13 -5.0604 -0.9200 -3.9449 H 1 noname 0.0266 27 H14 -4.3559 -2.5468 -4.1047 H 1 noname 0.0266 28 H15 3.5904 -1.1811 1.6336 H 1 noname 0.2213 29 H16 -6.9425 -1.8637 -2.6350 H 1 noname 0.0264 30 H17 -6.2380 -3.4905 -2.7948 H 1 noname 0.0264 31 H18 -8.0145 -3.1200 -4.4847 H 1 noname 0.0230 32 H19 -7.1315 -1.7032 -5.1022 H 1 noname 0.0230 33 H20 -6.4271 -3.3300 -5.2620 H 1 noname 0.0230 @BOND 1 1 8 1 2 1 28 1 3 2 8 2 4 3 4 1 5 3 5 1 6 3 6 1 7 3 14 1 8 4 5 1 9 4 8 1 10 4 15 1 11 5 16 1 12 5 17 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 9 1 17 7 20 1 18 7 21 1 19 9 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 24 1 24 10 25 1 25 11 12 1 26 11 26 1 27 11 27 1 28 12 13 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 @SUBSTRUCTURE 1 noname 1