@MOLECULE 90477754 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.6025 -0.5065 0.3562 O.3 1 noname -0.2388 2 O2 1.6375 -1.9155 -1.4731 O.3 1 noname -0.3648 3 O3 -1.0205 -2.5366 3.8038 O.3 1 noname -0.2717 4 O4 4.0288 -0.9657 0.6666 O.3 1 noname -0.2670 5 O5 2.4249 2.8950 3.2101 O.3 1 noname -0.2717 6 O6 -0.3882 -3.6780 1.3729 O.2 1 noname -0.2898 7 O7 6.0727 -0.5209 -0.8066 O.3 1 noname -0.1971 8 O8 -1.1000 -1.4059 6.1510 O.3 1 noname -0.2704 9 O9 2.2516 1.7170 7.2679 O.3 1 noname -0.2750 10 O10 8.5446 3.5818 -0.2955 O.3 1 noname -0.2764 11 O11 9.1962 1.6447 -2.0364 O.2 1 noname -0.2921 12 C1 2.0897 0.0769 2.6707 C.2 1 noname 0.0086 13 C2 1.3362 -0.6694 1.7179 C.2 1 noname 0.0687 14 C3 0.7803 -1.0965 -0.6849 C.3 1 noname 0.1757 15 C4 0.3520 -1.5961 2.1244 C.2 1 noname 0.0472 16 C5 -0.4089 -1.9737 -0.2172 C.3 1 noname 0.0652 17 C6 1.6417 0.0228 4.0338 C.2 1 noname 0.0141 18 C7 3.2445 0.8307 2.1767 C.2 1 noname 0.0237 19 C8 0.5089 -0.7751 4.4230 C.2 1 noname -0.0051 20 C9 -0.1457 -2.4707 1.1323 C.2 1 noname 0.1217 21 C10 -0.0601 -1.6417 3.4632 C.2 1 noname 0.0667 22 C11 4.2236 0.2750 1.2758 C.2 1 noname 0.0424 23 C12 5.3297 1.0862 0.8361 C.2 1 noname -0.0026 24 C13 3.3953 2.1927 2.5606 C.2 1 noname 0.0266 25 C14 0.1652 0.0162 -1.5793 C.3 1 noname -0.0097 26 C15 5.5166 2.3885 1.3827 C.2 1 noname -0.0023 27 C16 2.2838 0.7452 5.0792 C.2 1 noname -0.0180 28 C17 -0.0276 -0.6952 5.7329 C.2 1 noname 0.0308 29 C18 4.5567 2.9176 2.2638 C.2 1 noname -0.0193 30 C19 6.2482 0.6789 -0.1796 C.2 1 noname 0.0663 31 C20 1.7103 0.8848 6.3506 C.2 1 noname 0.0156 32 C21 0.5474 0.1712 6.6745 C.2 1 noname 0.0054 33 C22 7.3504 1.4949 -0.5990 C.2 1 noname 0.0461 34 C23 6.6257 3.1837 1.0062 C.2 1 noname -0.0125 35 C24 7.5303 2.7537 0.0218 C.2 1 noname 0.0490 36 C25 8.2080 0.9993 -1.6235 C.2 1 noname 0.0958 37 C26 6.8801 -1.0037 -1.7866 C.2 1 noname 0.0145 38 C27 7.9817 -0.2531 -2.2145 C.2 1 noname 0.0666 39 C28 4.1312 -2.1588 1.4827 C.3 1 noname 0.0423 40 C29 1.5808 3.5268 2.2589 C.3 1 noname 0.0423 41 C30 -2.2851 -0.6633 5.9052 C.3 1 noname 0.0423 42 C31 6.5328 -2.3192 -2.3195 C.3 1 noname -0.0172 43 C32 1.6754 3.0080 7.1340 C.3 1 noname 0.0423 44 H1 -1.3210 -1.3770 -0.2132 H 1 noname 0.0406 45 H2 -0.6325 -2.7894 -0.9048 H 1 noname 0.0406 46 H3 -0.4489 -0.4399 -2.3558 H 1 noname 0.0285 47 H4 -0.4520 0.6743 -0.9677 H 1 noname 0.0285 48 H5 0.9653 0.5944 -2.0416 H 1 noname 0.0285 49 H6 3.1753 1.2052 4.9164 H 1 noname 0.0656 50 H7 4.6865 3.8424 2.6742 H 1 noname 0.0656 51 H8 0.1278 0.2737 7.6059 H 1 noname 0.0678 52 H9 2.0350 -2.6108 -0.9083 H 1 noname 0.2136 53 H10 6.7582 4.1006 1.4360 H 1 noname 0.0656 54 H11 -1.6123 -2.6882 3.0375 H 1 noname 0.2182 55 H12 8.6072 -0.6104 -2.9362 H 1 noname 0.0688 56 H13 3.9544 -3.0385 0.8638 H 1 noname 0.0535 57 H14 3.3878 -2.1193 2.2789 H 1 noname 0.0535 58 H15 5.1284 -2.2160 1.9191 H 1 noname 0.0535 59 H16 0.8046 4.0886 2.7785 H 1 noname 0.0535 60 H17 1.1189 2.7707 1.6241 H 1 noname 0.0535 61 H18 2.1711 4.2062 1.6440 H 1 noname 0.0535 62 H19 -3.1492 -1.2359 6.2421 H 1 noname 0.0535 63 H20 -2.3746 -0.4650 4.8371 H 1 noname 0.0535 64 H21 -2.2412 0.2812 6.4476 H 1 noname 0.0535 65 H22 8.4847 4.3949 0.2482 H 1 noname 0.2182 66 H23 5.5302 -2.2854 -2.7458 H 1 noname 0.0300 67 H24 6.5616 -3.0557 -1.5165 H 1 noname 0.0300 68 H25 7.2476 -2.5977 -3.0939 H 1 noname 0.0300 69 H26 2.1118 3.6791 7.8737 H 1 noname 0.0535 70 H27 0.5988 2.9435 7.2922 H 1 noname 0.0535 71 H28 1.8732 3.3921 6.1333 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 14 1 3 2 14 1 4 2 52 1 5 3 21 1 6 3 54 1 7 4 22 1 8 4 39 1 9 5 24 1 10 5 40 1 11 6 20 2 12 7 30 1 13 7 37 1 14 8 28 1 15 8 41 1 16 9 31 1 17 9 43 1 18 10 35 1 19 10 65 1 20 11 36 2 21 12 13 2 22 12 17 1 23 12 18 1 24 13 15 1 25 14 16 1 26 14 25 1 27 15 20 1 28 15 21 2 29 16 20 1 30 16 44 1 31 16 45 1 32 17 19 2 33 17 27 1 34 18 22 2 35 18 24 1 36 19 21 1 37 19 28 1 38 22 23 1 39 23 26 1 40 23 30 2 41 24 29 2 42 25 46 1 43 25 47 1 44 25 48 1 45 26 29 1 46 26 34 2 47 27 31 2 48 27 49 1 49 28 32 2 50 29 50 1 51 30 33 1 52 31 32 1 53 32 51 1 54 33 35 2 55 33 36 1 56 34 35 1 57 34 53 1 58 36 38 1 59 37 38 2 60 37 42 1 61 38 55 1 62 39 56 1 63 39 57 1 64 39 58 1 65 40 59 1 66 40 60 1 67 40 61 1 68 41 62 1 69 41 63 1 70 41 64 1 71 42 66 1 72 42 67 1 73 42 68 1 74 43 69 1 75 43 70 1 76 43 71 1 @SUBSTRUCTURE 1 noname 1