@MOLECULE 71587787 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -7.0684 -2.4620 2.0330 O.3 1 noname -0.3870 2 O2 -0.6219 2.8308 -4.0733 O.3 1 noname -0.2783 3 O3 -3.1545 -6.7198 4.2934 O.3 1 noname -0.2794 4 O4 -7.7048 -7.7392 5.1653 O.2 1 noname -0.2823 5 N1 -5.9667 -1.1696 -0.2399 N.3 1 noname -0.3109 6 N2 -5.8714 -6.9803 4.1185 N.3 1 noname -0.1349 7 C1 -5.0685 -0.1905 -0.8499 C.3 1 noname 0.0081 8 C2 -4.0561 -0.9128 -1.7411 C.3 1 noname 0.0125 9 C3 -5.1888 -2.1078 0.5676 C.3 1 noname 0.0258 10 C4 -6.1288 -3.1324 1.2059 C.3 1 noname 0.0916 11 C5 -5.8826 0.7914 -1.6950 C.3 1 noname -0.0494 12 C6 -3.1592 0.0650 -2.3502 C.2 1 noname -0.0674 13 C7 -5.3519 -4.0694 2.0123 C.2 1 noname -0.0475 14 C8 -1.9826 0.4260 -1.7040 C.2 1 noname -0.0528 15 C9 -3.4818 0.6348 -3.5763 C.2 1 noname -0.0528 16 C10 -5.9930 -5.0973 2.6938 C.2 1 noname -0.0165 17 C11 -3.9713 -3.9334 2.0986 C.2 1 noname -0.0418 18 C12 -5.2534 -5.9894 3.4615 C.2 1 noname 0.0071 19 C13 -1.1287 1.3569 -2.2840 C.2 1 noname -0.0318 20 C14 -2.6278 1.5657 -4.1562 C.2 1 noname -0.0318 21 C15 -1.4513 1.9267 -3.5100 C.2 1 noname -0.0068 22 C16 -3.2317 -4.8255 2.8663 C.2 1 noname -0.0224 23 C17 -3.8728 -5.8534 3.5478 C.2 1 noname 0.0201 24 C18 -7.1284 -6.8148 4.5525 C.2 1 noname 0.1221 25 C19 -0.9799 4.1352 -3.6411 C.3 1 noname 0.0423 26 H1 -4.5401 0.3546 -0.0677 H 1 noname 0.0465 27 H2 -4.5845 -1.4579 -2.5232 H 1 noname 0.0332 28 H3 -3.4762 -1.6123 -1.1390 H 1 noname 0.0332 29 H4 -4.6604 -1.5627 1.3497 H 1 noname 0.0458 30 H5 -4.4676 -2.6224 -0.0673 H 1 noname 0.0458 31 H6 -6.6429 -0.6870 0.3554 H 1 noname 0.1226 32 H7 -6.6571 -3.6775 0.4237 H 1 noname 0.0665 33 H8 -5.2129 1.5214 -2.1497 H 1 noname 0.0246 34 H9 -6.6038 1.3060 -1.0601 H 1 noname 0.0246 35 H10 -6.4110 0.2463 -2.4771 H 1 noname 0.0246 36 H11 -1.7459 0.0078 -0.8043 H 1 noname 0.0626 37 H12 -4.3451 0.3699 -4.0505 H 1 noname 0.0626 38 H13 -7.0061 -5.1971 2.6305 H 1 noname 0.0644 39 H14 -3.5009 -3.1791 1.5985 H 1 noname 0.0627 40 H15 -6.5933 -1.9719 2.7363 H 1 noname 0.2109 41 H16 -0.2653 1.6218 -1.8098 H 1 noname 0.0650 42 H17 -2.8645 1.9839 -5.0559 H 1 noname 0.0650 43 H18 -2.2186 -4.7257 2.9296 H 1 noname 0.0650 44 H19 -5.4089 -7.8176 4.2800 H 1 noname 0.1369 45 H20 -2.2048 -6.4827 4.2454 H 1 noname 0.2182 46 H21 -7.6147 -5.9344 4.3827 H 1 noname 0.1234 47 H22 -0.3103 4.8652 -4.0959 H 1 noname 0.0535 48 H23 -2.0063 4.3481 -3.9400 H 1 noname 0.0535 49 H24 -0.8980 4.1937 -2.5558 H 1 noname 0.0535 @BOND 1 10 1 1 2 1 40 1 3 2 21 1 4 2 25 1 5 3 23 1 6 3 45 1 7 4 24 2 8 7 5 1 9 5 9 1 10 5 31 1 11 6 18 1 12 6 24 1 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 14 2 29 12 15 1 30 13 16 2 31 13 17 1 32 14 19 1 33 14 36 1 34 15 20 2 35 15 37 1 36 16 18 1 37 16 38 1 38 17 22 2 39 17 39 1 40 18 23 2 41 19 21 2 42 19 41 1 43 20 21 1 44 20 42 1 45 22 23 1 46 22 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @SUBSTRUCTURE 1 noname 1