@MOLECULE 91810682 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.9373 3.8229 1.0670 O.3 1 noname -0.3785 2 O2 4.8879 2.5334 -0.1506 O.3 1 noname -0.3895 3 O3 -2.1888 3.0493 0.5594 O.2 1 noname -0.2977 4 O4 2.3343 2.5892 3.4721 O.2 1 noname -0.2772 5 O5 -3.3009 4.8459 -6.0787 O.3 1 noname -0.3889 6 O6 3.5613 0.0330 3.6156 O.3 1 noname -0.3883 7 C1 1.6266 2.2955 -1.0478 C.3 1 noname -0.0261 8 C2 1.3140 2.0549 0.4855 C.3 1 noname 0.0162 9 C3 0.3411 2.0770 -1.9246 C.3 1 noname -0.0272 10 C4 -0.7246 3.1467 -1.4287 C.3 1 noname 0.0298 11 C5 -2.0412 3.2685 -2.3689 C.3 1 noname -0.0016 12 C6 2.7298 2.4032 1.0815 C.3 1 noname 0.1567 13 C7 2.9629 1.5738 -1.2919 C.3 1 noname -0.0199 14 C8 0.2113 3.0147 1.0157 C.3 1 noname 0.0153 15 C9 -2.0518 2.2571 -3.6030 C.3 1 noname -0.0290 16 C10 0.5648 2.2158 -3.4457 C.3 1 noname -0.0491 17 C11 3.7140 1.7494 0.0561 C.3 1 noname 0.0909 18 C12 -1.0240 3.0678 0.1060 C.2 1 noname 0.1360 19 C13 -0.6980 1.7987 -4.2167 C.3 1 noname -0.0492 20 C14 0.8223 0.5833 0.8216 C.3 1 noname -0.0556 21 C15 -2.8499 2.8166 -4.8175 C.3 1 noname -0.0197 22 C16 -3.4477 3.2014 -1.6844 C.3 1 noname -0.0552 23 C17 -1.9989 4.6656 -2.8266 C.2 1 noname -0.0722 24 C18 3.0210 2.0675 2.5672 C.2 1 noname 0.1760 25 C19 -2.3606 4.2433 -5.2017 C.3 1 noname 0.0725 26 C20 -2.0999 5.1372 -4.0802 C.2 1 noname -0.0664 27 C21 4.0973 1.1421 2.9091 C.3 1 noname 0.1048 28 H1 1.9203 3.3396 -1.2180 H 1 noname 0.0313 29 H2 -0.0565 1.0726 -1.7462 H 1 noname 0.0313 30 H3 -0.1702 4.1030 -1.4945 H 1 noname 0.0394 31 H4 2.7767 0.5145 -1.4688 H 1 noname 0.0297 32 H5 3.5143 1.9680 -2.1455 H 1 noname 0.0297 33 H6 -0.0881 2.7061 2.0173 H 1 noname 0.0353 34 H7 0.6647 4.0053 0.9841 H 1 noname 0.0353 35 H8 -2.5004 1.3147 -3.2851 H 1 noname 0.0313 36 H9 0.8106 3.2507 -3.6838 H 1 noname 0.0270 37 H10 1.3773 1.5698 -3.7781 H 1 noname 0.0270 38 H11 4.0257 0.7514 0.3789 H 1 noname 0.0635 39 H12 -0.7048 0.7162 -4.3442 H 1 noname 0.0270 40 H13 -0.5960 2.2415 -5.2075 H 1 noname 0.0270 41 H14 0.6294 0.5000 1.8911 H 1 noname 0.0237 42 H15 -0.0935 0.3713 0.2697 H 1 noname 0.0237 43 H16 1.5933 -0.1318 0.5346 H 1 noname 0.0237 44 H17 -3.9110 2.8507 -4.5704 H 1 noname 0.0299 45 H18 -2.7761 2.1418 -5.6703 H 1 noname 0.0299 46 H19 -4.2255 3.2969 -2.4420 H 1 noname 0.0239 47 H20 -3.5404 4.0143 -0.9641 H 1 noname 0.0239 48 H21 -3.5565 2.2464 -1.1704 H 1 noname 0.0239 49 H22 -1.8806 5.3472 -2.1184 H 1 noname 0.0579 50 H23 -1.4164 4.1597 -5.7398 H 1 noname 0.0645 51 H24 3.8202 4.0278 1.4396 H 1 noname 0.2116 52 H25 -1.9956 6.1078 -4.2451 H 1 noname 0.0599 53 H26 5.3641 2.6389 0.6994 H 1 noname 0.2105 54 H27 4.5796 0.7926 1.9962 H 1 noname 0.0647 55 H28 4.8298 1.6519 3.5348 H 1 noname 0.0647 56 H29 -3.3878 4.3012 -6.8888 H 1 noname 0.2108 57 H30 4.2838 -0.5881 3.8451 H 1 noname 0.2106 @BOND 1 12 1 1 2 1 51 1 3 17 2 1 4 2 53 1 5 3 18 2 6 4 24 2 7 5 25 1 8 5 56 1 9 6 27 1 10 6 57 1 11 7 8 1 12 7 9 1 13 7 13 1 14 7 28 1 15 8 12 1 16 8 14 1 17 8 20 1 18 9 10 1 19 9 16 1 20 9 29 1 21 10 11 1 22 10 18 1 23 10 30 1 24 11 15 1 25 11 22 1 26 11 23 1 27 12 17 1 28 12 24 1 29 13 17 1 30 13 31 1 31 13 32 1 32 14 18 1 33 14 33 1 34 14 34 1 35 15 19 1 36 15 21 1 37 15 35 1 38 16 19 1 39 16 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 20 43 1 47 21 25 1 48 21 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 22 48 1 53 23 26 2 54 23 49 1 55 24 27 1 56 25 26 1 57 25 50 1 58 26 52 1 59 27 54 1 60 27 55 1 @SUBSTRUCTURE 1 noname 1