@MOLECULE 71587641 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5303 -1.2020 5.5948 O.3 1 noname -0.2064 2 O2 -3.6761 -3.3499 0.3501 O.2 1 noname -0.2898 3 O3 -1.0019 0.5508 2.9142 O.2 1 noname -0.2899 4 O4 -2.7040 -2.4404 5.1436 O.2 1 noname -0.2535 5 N1 -1.4947 -1.8518 2.8580 N.3 1 noname -0.0659 6 N2 -2.7338 -1.0992 0.4037 N.3 1 noname -0.0660 7 C1 -5.1944 -0.1144 7.6397 C.3 1 noname -0.0174 8 C2 -4.6723 0.3806 8.9900 C.3 1 noname -0.0482 9 C3 -5.7714 1.0641 6.8529 C.3 1 noname -0.0511 10 C4 -4.0457 -0.7426 6.8480 C.3 1 noname 0.0592 11 C5 -2.8368 -2.4423 2.5271 C.3 1 noname 0.0971 12 C6 -4.0953 -0.7980 9.7768 C.3 1 noname -0.0532 13 C7 -1.3538 -0.6422 0.7362 C.3 1 noname 0.0918 14 C8 -3.9283 -1.6852 3.2862 C.3 1 noname 0.0579 15 C9 -0.9926 0.6397 -0.0639 C.3 1 noname -0.0035 16 C10 -3.1521 -2.4134 0.9912 C.2 1 noname 0.0496 17 C11 -1.2474 -0.4975 2.2792 C.2 1 noname 0.0496 18 C12 -3.5732 -0.3030 11.1271 C.3 1 noname -0.0561 19 C13 -6.9201 1.6924 7.6446 C.3 1 noname -0.0650 20 C14 -3.6886 -1.7958 4.7222 C.2 1 noname 0.1410 21 C15 0.4547 0.8928 -0.1858 C.2 1 noname -0.0541 22 C16 -2.9962 -1.4815 11.9139 C.3 1 noname -0.0654 23 C17 1.3240 0.1072 -1.0269 C.2 1 noname -0.0567 24 C18 0.9817 1.9000 0.6915 C.2 1 noname -0.0567 25 C19 2.7428 0.2800 -0.9238 C.2 1 noname -0.0604 26 C20 2.3913 2.0708 0.8020 C.2 1 noname -0.0604 27 C21 3.2502 1.2434 0.0026 C.2 1 noname -0.0616 28 H1 -5.9736 -0.8591 7.8022 H 1 noname 0.0326 29 H2 -5.4907 0.8281 9.5540 H 1 noname 0.0270 30 H3 -3.8931 1.1252 8.8275 H 1 noname 0.0270 31 H4 -6.1433 0.7115 5.8909 H 1 noname 0.0267 32 H5 -4.9922 1.8088 6.6904 H 1 noname 0.0267 33 H6 -2.8988 -3.4638 2.9025 H 1 noname 0.0571 34 H7 -3.6347 -1.5822 7.4085 H 1 noname 0.0575 35 H8 -3.2665 0.0020 6.6854 H 1 noname 0.0575 36 H9 -0.6798 -1.4312 0.4135 H 1 noname 0.0569 37 H10 -4.8745 -1.5426 9.9393 H 1 noname 0.0266 38 H11 -3.2770 -1.2455 9.2128 H 1 noname 0.0266 39 H12 -4.9015 -2.1134 3.0463 H 1 noname 0.0394 40 H13 -3.9117 -0.6350 2.9950 H 1 noname 0.0394 41 H14 -1.4749 1.5026 0.3953 H 1 noname 0.0337 42 H15 -1.3502 0.4380 -1.0736 H 1 noname 0.0337 43 H16 -0.8403 -2.3142 3.4048 H 1 noname 0.1319 44 H17 -3.3260 -0.5768 -0.1596 H 1 noname 0.1319 45 H18 -4.3916 0.1446 11.6911 H 1 noname 0.0264 46 H19 -2.7940 0.4417 10.9645 H 1 noname 0.0264 47 H20 -7.3311 2.5320 7.0841 H 1 noname 0.0230 48 H21 -7.6993 0.9477 7.8072 H 1 noname 0.0230 49 H22 -6.5481 2.0450 8.6066 H 1 noname 0.0230 50 H23 -2.6243 -1.1289 12.8758 H 1 noname 0.0230 51 H24 -3.7754 -2.2262 12.0764 H 1 noname 0.0230 52 H25 -2.1779 -1.9291 11.3498 H 1 noname 0.0230 53 H26 0.9331 -0.5641 -1.6880 H 1 noname 0.0625 54 H27 0.3498 2.4900 1.2327 H 1 noname 0.0625 55 H28 3.3776 -0.2730 -1.4996 H 1 noname 0.0622 56 H29 2.7828 2.7670 1.4364 H 1 noname 0.0622 57 H30 4.2603 1.3468 0.0993 H 1 noname 0.0622 @BOND 1 1 10 1 2 1 20 1 3 2 16 2 4 3 17 2 5 4 20 2 6 5 11 1 7 5 17 1 8 5 43 1 9 6 13 1 10 6 16 1 11 6 44 1 12 7 8 1 13 7 9 1 14 7 10 1 15 7 28 1 16 8 12 1 17 8 29 1 18 8 30 1 19 9 19 1 20 9 31 1 21 9 32 1 22 10 34 1 23 10 35 1 24 11 14 1 25 11 16 1 26 11 33 1 27 12 18 1 28 12 37 1 29 12 38 1 30 13 15 1 31 13 17 1 32 13 36 1 33 14 20 1 34 14 39 1 35 14 40 1 36 15 21 1 37 15 41 1 38 15 42 1 39 18 22 1 40 18 45 1 41 18 46 1 42 19 47 1 43 19 48 1 44 19 49 1 45 21 23 2 46 21 24 1 47 22 50 1 48 22 51 1 49 22 52 1 50 23 25 1 51 23 53 1 52 24 26 2 53 24 54 1 54 25 27 2 55 25 55 1 56 26 27 1 57 26 56 1 58 27 57 1 @SUBSTRUCTURE 1 noname 1