@MOLECULE 74087703 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4553 -0.4417 -1.3459 O.2 1 noname -0.2890 2 O2 1.6044 -1.7819 -0.0722 O.2 1 noname -0.2936 3 O3 -3.5596 2.0201 -0.5140 O.3 1 noname -0.2065 4 O4 -1.6813 3.1936 -0.9229 O.2 1 noname -0.2506 5 O5 -1.6421 -4.6636 -0.1546 O.3 1 noname -0.1973 6 N1 -1.4498 -3.5364 0.3862 N.2 1 noname -0.2024 7 C1 0.0872 1.6024 0.2021 C.3 1 noname -0.0092 8 C2 -1.4072 1.1735 0.2447 C.3 1 noname 0.1102 9 C3 1.0974 0.5066 0.6709 C.3 1 noname 0.0136 10 C4 -0.7864 -1.2898 0.3035 C.3 1 noname 0.1175 11 C5 -1.6648 -0.2192 -0.4034 C.2 1 noname 0.1539 12 C6 0.7377 -0.9462 0.2637 C.2 1 noname 0.1446 13 C7 0.2793 2.8663 1.0427 C.3 1 noname -0.0583 14 C8 0.4062 1.8633 -1.2714 C.3 1 noname -0.0583 15 C9 -2.2221 2.1814 -0.4275 C.2 1 noname 0.1447 16 C10 -1.0038 -2.5642 -0.3078 C.2 1 noname 0.0731 17 C11 -0.7211 -2.7481 -1.6974 C.3 1 noname -0.0111 18 C12 0.3406 -3.8374 -1.8621 C.3 1 noname -0.0508 19 C13 0.6431 -4.0342 -3.3489 C.3 1 noname -0.0650 20 C14 -4.2698 2.5592 -1.6192 C.3 1 noname 0.0453 21 C15 -2.1373 -5.5754 0.8149 C.3 1 noname 0.0951 22 C16 -2.3547 -6.8497 0.2036 C.2 1 noname -0.0764 23 C17 -1.7037 -7.9206 0.6488 C.2 1 noname -0.0877 24 H1 -1.6714 1.0779 1.2979 H 1 noname 0.0496 25 H2 1.2169 0.5617 1.7529 H 1 noname 0.0352 26 H3 2.1048 0.7382 0.3250 H 1 noname 0.0352 27 H4 1.4476 2.1699 -1.3689 H 1 noname 0.0236 28 H5 -0.2423 2.6538 -1.6490 H 1 noname 0.0236 29 H6 1.3266 3.1668 1.0128 H 1 noname 0.0236 30 H7 -0.3403 3.6678 0.6404 H 1 noname 0.0236 31 H8 -0.0116 2.6647 2.0736 H 1 noname 0.0236 32 H9 0.2405 0.9519 -1.8459 H 1 noname 0.0236 33 H10 -1.6316 -3.0467 -2.2170 H 1 noname 0.0329 34 H11 -0.3516 -1.8137 -2.1198 H 1 noname 0.0329 35 H12 -0.0289 -4.7718 -1.4397 H 1 noname 0.0267 36 H13 1.2511 -3.5388 -1.3425 H 1 noname 0.0267 37 H14 1.3995 -4.8102 -3.4662 H 1 noname 0.0230 38 H15 -0.2674 -4.3328 -3.8685 H 1 noname 0.0230 39 H16 1.0127 -3.0998 -3.7713 H 1 noname 0.0230 40 H17 -5.3304 2.3301 -1.5162 H 1 noname 0.0536 41 H18 -4.1325 3.6402 -1.6469 H 1 noname 0.0536 42 H19 -3.8914 2.1211 -2.5428 H 1 noname 0.0536 43 H20 -3.0779 -5.2010 1.2188 H 1 noname 0.0640 44 H21 -1.4110 -5.6784 1.6211 H 1 noname 0.0640 45 H22 -2.9898 -6.9348 -0.5511 H 1 noname 0.0594 46 H23 -1.8542 -8.8029 0.2256 H 1 noname 0.0535 47 H24 -1.0686 -7.8356 1.4035 H 1 noname 0.0535 48 H25 -1.0787 -1.2887 1.3536 H 1 noname 0.0528 @BOND 1 1 11 2 2 2 12 2 3 3 15 1 4 3 20 1 5 4 15 2 6 5 6 1 7 5 21 1 8 6 16 2 9 7 8 1 10 7 9 1 11 7 13 1 12 7 14 1 13 8 11 1 14 8 15 1 15 8 24 1 16 9 12 1 17 9 25 1 18 9 26 1 19 10 11 1 20 10 12 1 21 10 16 1 22 10 48 1 23 13 29 1 24 13 30 1 25 13 31 1 26 14 27 1 27 14 28 1 28 14 32 1 29 16 17 1 30 17 18 1 31 17 33 1 32 17 34 1 33 18 19 1 34 18 35 1 35 18 36 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 40 1 40 20 41 1 41 20 42 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 23 2 46 22 45 1 47 23 46 1 48 23 47 1 @SUBSTRUCTURE 1 noname 1