@MOLECULE 71587853 51 50 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2543 3.7100 -0.0824 O.2 1 noname -0.2961 2 O2 0.6397 3.8928 -1.7924 O.3 1 noname -0.2137 3 O3 1.5716 5.3293 -0.3294 O.2 1 noname -0.2492 4 O4 -1.8887 6.5997 3.0425 O.3 1 noname -0.2184 5 O5 -2.8206 5.1632 1.5795 O.2 1 noname -0.2553 6 N1 -1.1127 3.5195 0.5582 N.3 1 noname -0.0710 7 C1 -0.0285 -2.8330 0.6474 C.3 1 noname -0.0533 8 C2 1.3002 -3.4911 1.0246 C.3 1 noname -0.0533 9 C3 0.1092 -1.3124 0.7462 C.3 1 noname -0.0533 10 C4 1.1624 -5.0116 0.9257 C.3 1 noname -0.0533 11 C5 -1.2195 -0.6543 0.3691 C.3 1 noname -0.0528 12 C6 2.4912 -5.6697 1.3029 C.3 1 noname -0.0533 13 C7 -1.0817 0.8662 0.4679 C.3 1 noname -0.0450 14 C8 2.3534 -7.1903 1.2041 C.3 1 noname -0.0535 15 C9 -2.4105 1.5243 0.0907 C.3 1 noname 0.0212 16 C10 3.6821 -7.8484 1.5812 C.3 1 noname -0.0561 17 C11 3.5443 -9.3689 1.4824 C.3 1 noname -0.0654 18 C12 -2.2790 2.9753 0.1850 C.2 1 noname 0.0409 19 C13 -0.7439 4.7934 0.0793 C.3 1 noname 0.1092 20 C14 -0.5651 5.7040 1.2065 C.3 1 noname 0.0588 21 C15 0.5673 4.6848 -0.7015 C.2 1 noname 0.1443 22 C16 -1.8163 5.8077 1.9516 C.2 1 noname 0.1358 23 H1 -0.8084 -3.1722 1.3292 H 1 noname 0.0266 24 H2 -0.2935 -3.1082 -0.3735 H 1 noname 0.0266 25 H3 1.5651 -3.2158 2.0454 H 1 noname 0.0266 26 H4 2.0801 -3.1518 0.3428 H 1 noname 0.0266 27 H5 0.3742 -1.0372 1.7671 H 1 noname 0.0266 28 H6 0.8891 -0.9732 0.0644 H 1 noname 0.0266 29 H7 0.3825 -5.3509 1.6075 H 1 noname 0.0266 30 H8 0.8975 -5.2869 -0.0951 H 1 noname 0.0266 31 H9 -1.9994 -0.9936 1.0508 H 1 noname 0.0267 32 H10 -1.4844 -0.9296 -0.6518 H 1 noname 0.0267 33 H11 2.7561 -5.3945 2.3238 H 1 noname 0.0266 34 H12 3.2711 -5.3305 0.6211 H 1 noname 0.0266 35 H13 -0.8168 1.1415 1.4887 H 1 noname 0.0271 36 H14 -0.3018 1.2055 -0.2139 H 1 noname 0.0271 37 H15 1.5735 -7.5295 1.8859 H 1 noname 0.0266 38 H16 2.0885 -7.4655 0.1832 H 1 noname 0.0266 39 H17 -3.1904 1.1851 0.7725 H 1 noname 0.0361 40 H18 -2.6754 1.2491 -0.9301 H 1 noname 0.0361 41 H19 3.9471 -7.5731 2.6021 H 1 noname 0.0264 42 H20 4.4620 -7.5091 0.8995 H 1 noname 0.0264 43 H21 4.4910 -9.8378 1.7511 H 1 noname 0.0230 44 H22 2.7645 -9.7082 2.1642 H 1 noname 0.0230 45 H23 3.2794 -9.6442 0.4616 H 1 noname 0.0230 46 H24 -0.5222 3.0371 1.1578 H 1 noname 0.1318 47 H25 -1.5265 5.1758 -0.5760 H 1 noname 0.0583 48 H26 -0.2800 6.6888 0.8363 H 1 noname 0.0394 49 H27 0.2175 5.3216 1.8619 H 1 noname 0.0394 50 H28 1.4891 3.4680 -2.0341 H 1 noname 0.2213 51 H29 -2.5009 6.3726 3.7732 H 1 noname 0.2213 @BOND 1 1 18 2 2 2 21 1 3 2 50 1 4 3 21 2 5 4 22 1 6 4 51 1 7 5 22 2 8 6 18 1 9 19 6 1 10 6 46 1 11 7 8 1 12 7 9 1 13 7 23 1 14 7 24 1 15 8 10 1 16 8 25 1 17 8 26 1 18 9 11 1 19 9 27 1 20 9 28 1 21 10 12 1 22 10 29 1 23 10 30 1 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 15 1 31 13 35 1 32 13 36 1 33 14 16 1 34 14 37 1 35 14 38 1 36 15 18 1 37 15 39 1 38 15 40 1 39 16 17 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 17 45 1 45 19 20 1 46 19 21 1 47 19 47 1 48 20 22 1 49 20 48 1 50 20 49 1 @SUBSTRUCTURE 1 noname 1