@MOLECULE 72941671 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 5.6108 -4.8094 -4.2806 O.3 1 noname -0.3563 2 O2 5.0245 -6.9692 -2.6149 O.3 1 noname -0.2471 3 O3 5.4078 -5.7609 -0.6292 O.3 1 noname -0.3442 4 O4 2.6225 -4.0153 0.9298 O.3 1 noname -0.2029 5 O5 2.0259 -2.5391 2.5227 O.2 1 noname -0.2537 6 C1 5.5410 -4.6593 -2.8476 C.3 1 noname 0.1451 7 C2 4.7953 -5.7048 -1.9730 C.3 1 noname 0.2031 8 C3 6.6058 -5.4899 -3.5144 C.3 1 noname 0.1367 9 C4 3.2469 -5.5020 -2.0132 C.3 1 noname 0.0072 10 C5 6.3427 -6.9517 -3.2050 C.2 1 noname 0.0092 11 C6 2.5750 -5.8490 -0.6573 C.3 1 noname -0.0186 12 C7 3.2689 -5.2310 0.5825 C.3 1 noname 0.0909 13 C8 4.8021 -4.9841 0.4474 C.3 1 noname 0.0772 14 C9 7.1472 -7.9871 -3.4276 C.2 1 noname 0.0114 15 C10 2.5949 -3.6093 2.2170 C.2 1 noname 0.1416 16 C11 8.2787 -7.8049 -3.9560 C.1 1 noname -0.0172 17 C12 3.2296 -4.4201 3.2520 C.3 1 noname 0.0360 18 C13 4.3246 -3.6028 3.9402 C.3 1 noname -0.0378 19 C14 4.9898 -4.4525 5.0248 C.3 1 noname -0.0623 20 C15 5.3724 -3.1824 2.9076 C.3 1 noname -0.0623 21 C16 9.3491 -7.6324 -4.4560 C.1 1 noname -0.0260 22 C17 10.4196 -7.4600 -4.9560 C.1 1 noname -0.0390 23 C18 11.4901 -7.2876 -5.4560 C.1 1 noname -0.0648 24 C19 12.7112 -7.0909 -6.0263 C.3 1 noname -0.0017 25 H1 5.9011 -3.7364 -2.4076 H 1 noname 0.0693 26 H2 7.6238 -5.1143 -3.5984 H 1 noname 0.0706 27 H3 2.8193 -6.1233 -2.8001 H 1 noname 0.0323 28 H4 3.0720 -4.4407 -2.1897 H 1 noname 0.0323 29 H5 1.5298 -5.5404 -0.6802 H 1 noname 0.0296 30 H6 2.6660 -6.9294 -0.5449 H 1 noname 0.0296 31 H7 3.0979 -5.9354 1.3966 H 1 noname 0.0634 32 H8 4.9858 -3.9232 0.2777 H 1 noname 0.0595 33 H9 5.3007 -5.2019 1.3920 H 1 noname 0.0595 34 H10 6.8585 -8.9008 -3.1788 H 1 noname 0.0745 35 H11 2.4831 -4.7196 3.9877 H 1 noname 0.0375 36 H12 3.6697 -5.3083 2.7987 H 1 noname 0.0375 37 H13 3.8845 -2.7146 4.3935 H 1 noname 0.0302 38 H14 6.1526 -2.6001 3.3979 H 1 noname 0.0233 39 H15 4.8986 -2.5771 2.1349 H 1 noname 0.0233 40 H16 5.8126 -4.0706 2.4543 H 1 noname 0.0233 41 H17 5.7699 -3.8702 5.5151 H 1 noname 0.0233 42 H18 4.2433 -4.7520 5.7605 H 1 noname 0.0233 43 H19 5.4300 -5.3407 4.5716 H 1 noname 0.0233 44 H20 12.5818 -6.7380 -7.0494 H 1 noname 0.0366 45 H21 13.2645 -8.0300 -6.0331 H 1 noname 0.0366 46 H22 13.2645 -6.3473 -5.4527 H 1 noname 0.0366 @BOND 1 6 1 1 2 8 1 1 3 2 7 1 4 2 10 1 5 7 3 1 6 3 13 1 7 12 4 1 8 4 15 1 9 5 15 2 10 6 7 1 11 6 8 1 12 6 25 1 13 7 9 1 14 8 10 1 15 8 26 1 16 9 11 1 17 9 27 1 18 9 28 1 19 10 14 2 20 11 12 1 21 11 29 1 22 11 30 1 23 12 13 1 24 12 31 1 25 13 32 1 26 13 33 1 27 14 16 1 28 14 34 1 29 15 17 1 30 16 21 3 31 17 18 1 32 17 35 1 33 17 36 1 34 18 19 1 35 18 20 1 36 18 37 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 22 1 44 22 23 3 45 23 24 1 46 24 44 1 47 24 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1