@MOLECULE 72941707 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 7.9807 2.6736 1.5420 O.3 1 noname -0.3814 2 O2 7.3849 5.5855 4.6344 O.3 1 noname -0.3880 3 O3 7.3501 -0.4725 4.0594 O.3 1 noname -0.2779 4 O4 7.9232 4.3366 6.7590 O.3 1 noname -0.2766 5 O5 5.7199 2.0575 0.0046 O.2 1 noname -0.2778 6 O6 3.6522 4.0892 0.3333 O.3 1 noname -0.2014 7 O7 9.1934 2.8974 8.5302 O.2 1 noname -0.2889 8 O8 8.8794 -1.4427 6.1596 O.2 1 noname -0.2913 9 O9 11.9267 3.0398 8.5873 O.3 1 noname -0.2689 10 O10 1.5706 4.8358 0.0262 O.2 1 noname -0.2537 11 C1 6.6392 3.0367 1.9874 C.3 1 noname 0.1321 12 C2 6.7468 4.4100 2.7545 C.3 1 noname 0.0140 13 C3 6.1299 1.8741 2.9193 C.3 1 noname 0.0116 14 C4 6.6476 4.4003 4.2789 C.3 1 noname 0.0852 15 C5 6.9089 1.8747 4.1907 C.2 1 noname 0.0241 16 C6 7.1158 3.1152 4.8658 C.2 1 noname 0.0265 17 C7 5.8060 3.0697 0.7293 C.2 1 noname 0.1747 18 C8 7.5026 0.7056 4.7035 C.2 1 noname 0.0415 19 C9 7.8087 3.1694 6.0837 C.2 1 noname 0.0470 20 C10 8.3401 0.7961 5.8313 C.2 1 noname 0.0561 21 C11 8.4574 2.0235 6.5284 C.2 1 noname 0.0569 22 C12 5.0521 4.2245 0.2212 C.3 1 noname 0.1179 23 C13 9.3747 2.1112 7.5833 C.2 1 noname 0.0991 24 C14 9.2071 -0.2454 6.2448 C.2 1 noname 0.0913 25 C15 10.5595 1.3580 7.4694 C.2 1 noname 0.0473 26 C16 10.4776 0.1273 6.7611 C.2 1 noname 0.0295 27 C17 11.8018 1.8429 7.9338 C.2 1 noname 0.0490 28 C18 11.6502 -0.6047 6.5252 C.2 1 noname -0.0194 29 C19 12.9458 1.0540 7.7406 C.2 1 noname -0.0019 30 C20 12.8742 -0.1511 7.0275 C.2 1 noname -0.0226 31 C21 2.7904 5.1131 0.0345 C.2 1 noname 0.1421 32 C22 3.1579 6.5268 -0.2770 C.3 1 noname 0.0337 33 C23 2.7681 7.4556 0.8765 C.3 1 noname -0.0442 34 C24 3.3167 8.8471 0.5648 C.3 1 noname -0.0556 35 C25 12.1750 4.1367 7.6984 C.3 1 noname 0.0423 36 C26 2.7314 9.8060 1.5959 C.3 1 noname -0.0654 37 H1 5.8999 5.0566 2.6023 H 1 noname 0.0331 38 H2 7.6222 4.9458 2.3649 H 1 noname 0.0331 39 H3 5.0669 2.0322 3.1451 H 1 noname 0.0351 40 H4 6.2094 0.9147 2.3850 H 1 noname 0.0351 41 H5 5.6192 4.5500 4.6422 H 1 noname 0.0654 42 H6 8.5381 2.7044 2.3387 H 1 noname 0.2114 43 H7 5.3138 5.1346 0.7117 H 1 noname 0.0657 44 H8 5.2269 4.3241 -0.8500 H 1 noname 0.0657 45 H9 6.9601 6.3690 4.2269 H 1 noname 0.2109 46 H10 8.1373 -1.0348 4.2161 H 1 noname 0.2182 47 H11 7.0306 4.6721 6.9851 H 1 noname 0.2182 48 H12 11.6261 -1.4580 5.9756 H 1 noname 0.0630 49 H13 13.8452 1.3639 8.1190 H 1 noname 0.0650 50 H14 13.7246 -0.6994 6.8794 H 1 noname 0.0623 51 H15 2.6471 6.8430 -1.1866 H 1 noname 0.0372 52 H16 4.2378 6.6314 -0.3822 H 1 noname 0.0372 53 H17 1.6819 7.5023 0.9542 H 1 noname 0.0272 54 H18 3.1964 7.1262 1.8232 H 1 noname 0.0272 55 H19 2.9981 9.1481 -0.4332 H 1 noname 0.0264 56 H20 4.4063 8.8363 0.5906 H 1 noname 0.0264 57 H21 12.2645 5.0578 8.2742 H 1 noname 0.0535 58 H22 11.3484 4.2275 6.9938 H 1 noname 0.0535 59 H23 13.1008 3.9586 7.1514 H 1 noname 0.0535 60 H24 3.1010 10.8136 1.4060 H 1 noname 0.0230 61 H25 1.6439 9.7981 1.5232 H 1 noname 0.0230 62 H26 3.0310 9.4915 2.5957 H 1 noname 0.0230 @BOND 1 11 1 1 2 1 42 1 3 14 2 1 4 2 45 1 5 3 18 1 6 3 46 1 7 4 19 1 8 4 47 1 9 5 17 2 10 6 22 1 11 6 31 1 12 7 23 2 13 8 24 2 14 9 27 1 15 9 35 1 16 10 31 2 17 11 12 1 18 11 13 1 19 11 17 1 20 12 14 1 21 12 37 1 22 12 38 1 23 13 15 1 24 13 39 1 25 13 40 1 26 14 16 1 27 14 41 1 28 15 16 2 29 15 18 1 30 16 19 1 31 17 22 1 32 18 20 2 33 19 21 2 34 20 21 1 35 20 24 1 36 21 23 1 37 22 43 1 38 22 44 1 39 23 25 1 40 24 26 1 41 25 26 2 42 25 27 1 43 26 28 1 44 27 29 2 45 28 30 2 46 28 48 1 47 29 30 1 48 29 49 1 49 30 50 1 50 31 32 1 51 32 33 1 52 32 51 1 53 32 52 1 54 33 34 1 55 33 53 1 56 33 54 1 57 34 36 1 58 34 55 1 59 34 56 1 60 35 57 1 61 35 58 1 62 35 59 1 63 36 60 1 64 36 61 1 65 36 62 1 @SUBSTRUCTURE 1 noname 1