@MOLECULE 91810643 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5400 -2.4551 -0.5107 O.3 1 noname -0.3328 2 O2 -0.3199 -1.8493 -0.8642 O.3 1 noname -0.2401 3 O3 -3.4983 1.0122 1.5040 O.3 1 noname -0.3873 4 O4 -5.3912 -0.9032 -0.0256 O.3 1 noname -0.3869 5 O5 -1.0766 -0.4483 2.1153 O.3 1 noname -0.3849 6 O6 -1.9971 -1.8183 -3.2918 O.3 1 noname -0.2098 7 O7 -2.4614 0.2287 -2.6305 O.2 1 noname -0.2442 8 O8 1.6111 -3.4745 0.4808 O.3 1 noname -0.2669 9 O9 1.3380 2.8100 -0.2487 O.2 1 noname -0.2975 10 O10 5.7435 -2.8158 2.7418 O.2 1 noname -0.2771 11 N1 3.7416 -2.2262 1.8194 N.3 1 noname -0.1294 12 C1 -3.2637 -0.3075 1.0149 C.3 1 noname 0.1139 13 C2 -4.0524 -0.5152 -0.3172 C.3 1 noname 0.1186 14 C3 -1.7326 -0.5116 0.8447 C.3 1 noname 0.1338 15 C4 -3.3766 -1.5591 -1.2734 C.3 1 noname 0.1743 16 C5 -1.3812 -1.8731 0.1306 C.3 1 noname 0.1929 17 C6 -2.6223 -0.9959 -2.4273 C.2 1 noname 0.1515 18 C7 0.8499 -1.3449 -0.3668 C.2 1 noname 0.0455 19 C8 1.7645 -2.1138 0.3919 C.2 1 noname 0.0644 20 C9 1.1224 0.0105 -0.6080 C.2 1 noname 0.0198 21 C10 2.1090 0.6932 0.1481 C.2 1 noname -0.0133 22 C11 2.8079 -1.4803 1.1094 C.2 1 noname 0.0265 23 C12 2.8245 -0.0716 1.1090 C.2 1 noname 0.0035 24 C13 2.3540 2.1020 -0.0366 C.2 1 noname 0.0586 25 C14 3.6625 2.7325 -0.0235 C.2 1 noname -0.0265 26 C15 3.8643 4.1339 -0.0738 C.2 1 noname -0.0208 27 C16 4.8452 1.9636 -0.0013 C.2 1 noname -0.0208 28 C17 5.0921 -2.0174 2.0257 C.2 1 noname 0.1286 29 C18 6.3061 3.8882 0.1804 C.2 1 noname -0.0396 30 C19 5.1598 4.7034 0.0062 C.2 1 noname -0.0532 31 C20 6.1263 2.4943 0.2133 C.2 1 noname -0.0532 32 C21 5.8926 -0.9987 1.3431 C.3 1 noname 0.0098 33 C22 7.6694 4.4542 0.2595 C.3 1 noname 0.0005 34 H1 -3.6197 -1.0123 1.7720 H 1 noname 0.0658 35 H2 -4.1613 0.4501 -0.8148 H 1 noname 0.0662 36 H3 -1.3638 0.3338 0.2604 H 1 noname 0.0682 37 H4 -4.1438 -2.2155 -1.6840 H 1 noname 0.0743 38 H5 -1.0959 -2.6042 0.8973 H 1 noname 0.0956 39 H6 -4.4716 1.0837 1.5770 H 1 noname 0.2106 40 H7 -5.7622 -0.1123 0.4171 H 1 noname 0.2107 41 H8 -1.3452 0.4087 2.5098 H 1 noname 0.2108 42 H9 0.5446 0.5112 -1.3050 H 1 noname 0.0658 43 H10 -1.4563 -1.4103 -4.0012 H 1 noname 0.2214 44 H11 3.4338 0.3709 1.7882 H 1 noname 0.0648 45 H12 3.4043 -3.0531 2.2073 H 1 noname 0.1371 46 H13 0.8139 -3.7001 -0.0391 H 1 noname 0.2183 47 H14 3.0687 4.7687 -0.1826 H 1 noname 0.0630 48 H15 4.7806 0.9750 -0.1703 H 1 noname 0.0630 49 H16 5.2442 5.7301 -0.0854 H 1 noname 0.0625 50 H17 6.9123 1.8435 0.3598 H 1 noname 0.0625 51 H18 5.6046 -0.9927 0.2726 H 1 noname 0.0324 52 H19 5.6867 -0.0217 1.7802 H 1 noname 0.0324 53 H20 6.9537 -1.1889 1.5041 H 1 noname 0.0324 54 H21 7.7297 5.1398 1.1047 H 1 noname 0.0279 55 H22 7.8933 4.9924 -0.6616 H 1 noname 0.0279 56 H23 8.3904 3.6478 0.3936 H 1 noname 0.0279 @BOND 1 1 15 1 2 1 16 1 3 16 2 1 4 2 18 1 5 12 3 1 6 3 39 1 7 13 4 1 8 4 40 1 9 14 5 1 10 5 41 1 11 6 17 1 12 6 43 1 13 7 17 2 14 8 19 1 15 8 46 1 16 9 24 2 17 10 28 2 18 11 22 1 19 11 28 1 20 11 45 1 21 12 13 1 22 12 14 1 23 12 34 1 24 13 15 1 25 13 35 1 26 14 16 1 27 14 36 1 28 15 17 1 29 15 37 1 30 16 38 1 31 18 19 1 32 18 20 2 33 19 22 2 34 20 21 1 35 20 42 1 36 21 23 2 37 21 24 1 38 22 23 1 39 23 44 1 40 24 25 1 41 25 26 2 42 25 27 1 43 26 30 1 44 26 47 1 45 27 31 2 46 27 48 1 47 28 32 1 48 29 30 2 49 29 31 1 50 29 33 1 51 30 49 1 52 31 50 1 53 32 51 1 54 32 52 1 55 32 53 1 56 33 54 1 57 33 55 1 58 33 56 1 @SUBSTRUCTURE 1 noname 1