@MOLECULE 71587591 51 50 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9244 2.3428 -0.6951 O.3 1 noname -0.2030 2 O2 -2.5706 3.6904 0.4980 O.2 1 noname -0.2538 3 O3 -6.6114 3.2340 1.6047 O.3 1 noname -0.3935 4 C1 2.8322 0.4336 1.7060 C.3 1 noname -0.0533 5 C2 4.0366 0.9586 2.4901 C.3 1 noname -0.0533 6 C3 1.7533 1.5166 1.6428 C.3 1 noname -0.0533 7 C4 5.1155 -0.1245 2.5533 C.3 1 noname -0.0533 8 C5 0.5490 0.9916 0.8587 C.3 1 noname -0.0528 9 C6 6.3198 0.4005 3.3374 C.3 1 noname -0.0533 10 C7 -0.5299 2.0746 0.7956 C.3 1 noname -0.0439 11 C8 7.3987 -0.6825 3.4005 C.3 1 noname -0.0535 12 C9 -1.7342 1.5496 0.0115 C.3 1 noname 0.0337 13 C10 8.6030 -0.1575 4.1846 C.3 1 noname -0.0561 14 C11 -5.1192 2.9819 -0.2702 C.3 1 noname 0.0901 15 C12 -2.7638 2.5831 -0.0488 C.2 1 noname 0.1415 16 C13 9.6819 -1.2405 4.2478 C.3 1 noname -0.0654 17 C14 -6.2795 2.5401 -1.1642 C.3 1 noname -0.0267 18 C15 -5.4166 2.5949 1.1798 C.3 1 noname 0.0701 19 C16 -5.9821 2.9270 -2.6143 C.3 1 noname -0.0628 20 H1 2.4317 -0.4497 2.2036 H 1 noname 0.0266 21 H2 3.1433 0.1712 0.6948 H 1 noname 0.0266 22 H3 3.7255 1.2209 3.5013 H 1 noname 0.0266 23 H4 4.4371 1.8418 1.9925 H 1 noname 0.0266 24 H5 1.4422 1.7789 2.6540 H 1 noname 0.0266 25 H6 2.1538 2.3998 1.1453 H 1 noname 0.0266 26 H7 4.7149 -1.0077 3.0508 H 1 noname 0.0266 27 H8 5.4266 -0.3868 1.5421 H 1 noname 0.0266 28 H9 0.1485 0.1083 1.3563 H 1 noname 0.0267 29 H10 0.8601 0.7293 -0.1524 H 1 noname 0.0267 30 H11 6.0087 0.6629 4.3486 H 1 noname 0.0266 31 H12 6.7203 1.2838 2.8398 H 1 noname 0.0266 32 H13 -0.8410 2.3369 1.8068 H 1 noname 0.0272 33 H14 -0.1294 2.9579 0.2980 H 1 noname 0.0272 34 H15 6.9982 -1.5657 3.8981 H 1 noname 0.0266 35 H16 7.7098 -0.9448 2.3894 H 1 noname 0.0266 36 H17 -2.1348 0.6664 0.5091 H 1 noname 0.0372 37 H18 -1.4231 1.2873 -0.9997 H 1 noname 0.0372 38 H19 8.2919 0.1049 5.1958 H 1 noname 0.0264 39 H20 9.0035 0.7258 3.6871 H 1 noname 0.0264 40 H21 -4.9977 4.0628 -0.3402 H 1 noname 0.0633 41 H22 10.5399 -0.8665 4.8064 H 1 noname 0.0230 42 H23 9.2814 -2.1237 4.7454 H 1 noname 0.0230 43 H24 9.9930 -1.5028 3.2366 H 1 noname 0.0230 44 H25 -7.1966 3.0306 -0.8381 H 1 noname 0.0291 45 H26 -6.4010 1.4591 -1.0943 H 1 noname 0.0291 46 H27 -5.5381 1.5140 1.2498 H 1 noname 0.0591 47 H28 -4.5899 2.9096 1.8168 H 1 noname 0.0591 48 H29 -6.8087 2.6123 -3.2512 H 1 noname 0.0231 49 H30 -5.8606 4.0080 -2.6843 H 1 noname 0.0231 50 H31 -5.0650 2.4365 -2.9405 H 1 noname 0.0231 51 H32 -6.8019 2.9861 2.5335 H 1 noname 0.2101 @BOND 1 1 14 1 2 1 15 1 3 2 15 2 4 3 18 1 5 3 51 1 6 4 5 1 7 4 6 1 8 4 20 1 9 4 21 1 10 5 7 1 11 5 22 1 12 5 23 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 10 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 12 1 26 10 32 1 27 10 33 1 28 11 13 1 29 11 34 1 30 11 35 1 31 12 15 1 32 12 36 1 33 12 37 1 34 13 16 1 35 13 38 1 36 13 39 1 37 14 17 1 38 14 18 1 39 14 40 1 40 16 41 1 41 16 42 1 42 16 43 1 43 17 19 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 19 50 1 @SUBSTRUCTURE 1 noname 1