@MOLECULE 71587181 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 8.1088 -8.5194 0.0157 O.3 1 noname -0.2189 2 O2 9.0245 -6.5957 0.7461 O.2 1 noname -0.2559 3 C1 4.5732 -0.6732 1.1887 C.3 1 noname -0.0533 4 C2 4.4043 -2.1337 0.7650 C.3 1 noname -0.0533 5 C3 3.2360 0.0567 1.0474 C.3 1 noname -0.0530 6 C4 5.7415 -2.8636 0.9063 C.3 1 noname -0.0533 7 C5 3.4048 1.5171 1.4711 C.3 1 noname -0.0498 8 C6 5.5726 -4.3240 0.4826 C.3 1 noname -0.0528 9 C7 -3.5058 3.8219 3.0131 C.3 1 noname -0.0533 10 C8 -2.4797 3.6411 1.8928 C.3 1 noname -0.0530 11 C9 -4.8703 3.3150 2.5417 C.3 1 noname -0.0533 12 C10 -1.1152 4.1480 2.3642 C.3 1 noname -0.0498 13 C11 2.0676 2.2470 1.3298 C.3 1 noname -0.0350 14 C12 6.9098 -5.0539 0.6239 C.3 1 noname -0.0439 15 C13 -5.8964 3.4958 3.6621 C.3 1 noname -0.0535 16 C14 -0.0891 3.9671 1.2438 C.3 1 noname -0.0350 17 C15 2.2255 3.6120 1.7259 C.2 1 noname -0.0885 18 C16 -7.2609 2.9889 3.1907 C.3 1 noname -0.0561 19 C17 1.1862 4.4409 1.6844 C.2 1 noname -0.0885 20 C18 6.7409 -6.5144 0.2002 C.3 1 noname 0.0335 21 C19 -8.2870 3.1698 4.3110 C.3 1 noname -0.0654 22 C20 8.0170 -7.2109 0.3350 C.2 1 noname 0.1348 23 H1 4.9017 -0.6319 2.2272 H 1 noname 0.0266 24 H2 5.3176 -0.1942 0.5528 H 1 noname 0.0266 25 H3 3.6599 -2.6127 1.4009 H 1 noname 0.0266 26 H4 4.0758 -2.1750 -0.2735 H 1 noname 0.0266 27 H5 2.4915 -0.4224 1.6833 H 1 noname 0.0267 28 H6 2.9074 0.0154 0.0089 H 1 noname 0.0267 29 H7 6.0700 -2.8223 1.9448 H 1 noname 0.0266 30 H8 6.4859 -2.3845 0.2704 H 1 noname 0.0266 31 H9 3.7334 1.5585 2.5096 H 1 noname 0.0270 32 H10 4.1493 1.9962 0.8352 H 1 noname 0.0270 33 H11 4.8282 -4.8031 1.1185 H 1 noname 0.0267 34 H12 5.2441 -4.3654 -0.5559 H 1 noname 0.0267 35 H13 -3.5800 4.8784 3.2709 H 1 noname 0.0266 36 H14 -3.1907 3.2553 3.8894 H 1 noname 0.0266 37 H15 -2.7948 4.2076 1.0165 H 1 noname 0.0267 38 H16 -2.4056 2.5846 1.6350 H 1 noname 0.0267 39 H17 -5.1854 3.8816 1.6655 H 1 noname 0.0266 40 H18 -4.7962 2.2585 2.2839 H 1 noname 0.0266 41 H19 -1.1894 5.2044 2.6220 H 1 noname 0.0270 42 H20 -0.8001 3.5814 3.2404 H 1 noname 0.0270 43 H21 1.3232 1.7680 1.9658 H 1 noname 0.0309 44 H22 1.7391 2.2057 0.2913 H 1 noname 0.0309 45 H23 7.2384 -5.0126 1.6624 H 1 noname 0.0272 46 H24 7.6543 -4.5749 -0.0120 H 1 noname 0.0272 47 H25 -5.9705 4.5523 3.9199 H 1 noname 0.0266 48 H26 -5.5813 2.9293 4.5383 H 1 noname 0.0266 49 H27 -0.4042 4.5337 0.3676 H 1 noname 0.0309 50 H28 -0.0150 2.9107 0.9860 H 1 noname 0.0309 51 H29 3.1083 3.9400 2.0309 H 1 noname 0.0572 52 H30 -7.5760 3.5555 2.3144 H 1 noname 0.0264 53 H31 -7.1868 1.9325 2.9329 H 1 noname 0.0264 54 H32 1.2954 5.3859 1.9586 H 1 noname 0.0572 55 H33 5.9965 -6.9934 0.8361 H 1 noname 0.0372 56 H34 6.4124 -6.5557 -0.8383 H 1 noname 0.0372 57 H35 -9.2591 2.8086 3.9752 H 1 noname 0.0230 58 H36 -8.3611 4.2262 4.5688 H 1 noname 0.0230 59 H37 -7.9719 2.6032 5.1873 H 1 noname 0.0230 60 H38 8.7559 -9.0923 0.4778 H 1 noname 0.2213 @BOND 1 1 22 1 2 1 60 1 3 2 22 2 4 3 4 1 5 3 5 1 6 3 23 1 7 3 24 1 8 4 6 1 9 4 25 1 10 4 26 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 13 1 18 7 31 1 19 7 32 1 20 8 14 1 21 8 33 1 22 8 34 1 23 9 10 1 24 9 11 1 25 9 35 1 26 9 36 1 27 10 12 1 28 10 37 1 29 10 38 1 30 11 15 1 31 11 39 1 32 11 40 1 33 12 16 1 34 12 41 1 35 12 42 1 36 13 17 1 37 13 43 1 38 13 44 1 39 14 20 1 40 14 45 1 41 14 46 1 42 15 18 1 43 15 47 1 44 15 48 1 45 16 19 1 46 16 49 1 47 16 50 1 48 17 19 2 49 17 51 1 50 18 21 1 51 18 52 1 52 18 53 1 53 19 54 1 54 20 22 1 55 20 55 1 56 20 56 1 57 21 57 1 58 21 58 1 59 21 59 1 @SUBSTRUCTURE 1 noname 1