@MOLECULE 71587707 65 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2310 12.4408 7.9583 O.3 1 noname -0.2189 2 O2 -1.9890 12.0539 5.8730 O.2 1 noname -0.2559 3 C1 2.6050 -1.9579 -3.2873 C.3 1 noname -0.0533 4 C2 3.4025 -3.2608 -3.3722 C.3 1 noname -0.0530 5 C3 2.8414 -1.3030 -1.9249 C.3 1 noname -0.0533 6 C4 3.1661 -3.9157 -4.7346 C.3 1 noname -0.0507 7 C5 2.0439 -0.0000 -1.8401 C.3 1 noname -0.0533 8 C6 3.9636 -5.2186 -4.8194 C.3 1 noname -0.0445 9 C7 2.2803 0.6548 -0.4777 C.3 1 noname -0.0533 10 C8 1.4828 1.9578 -0.3928 C.3 1 noname -0.0533 11 C9 1.7192 2.6126 0.9696 C.3 1 noname -0.0533 12 C10 0.9217 3.9156 1.0544 C.3 1 noname -0.0533 13 C11 1.1581 4.5705 2.4168 C.3 1 noname -0.0533 14 C12 0.3606 5.8734 2.5017 C.3 1 noname -0.0533 15 C13 0.5970 6.5283 3.8641 C.3 1 noname -0.0533 16 C14 5.4539 -4.9163 -4.6507 C.3 1 noname -0.0535 17 C15 -0.2005 7.8312 3.9489 C.3 1 noname -0.0533 18 C16 3.7272 -5.8735 -6.1818 C.3 1 noname -0.0625 19 C17 0.0359 8.4861 5.3113 C.3 1 noname -0.0528 20 C18 6.2514 -6.2192 -4.7355 C.3 1 noname -0.0651 21 C19 -0.7616 9.7890 5.3962 C.3 1 noname -0.0439 22 C20 -0.5252 10.4439 6.7586 C.3 1 noname 0.0335 23 C21 -1.2862 11.6872 6.8396 C.2 1 noname 0.1348 24 H1 1.5432 -2.1733 -3.4076 H 1 noname 0.0266 25 H2 2.9301 -1.2808 -4.0772 H 1 noname 0.0266 26 H3 3.0774 -3.9379 -2.5823 H 1 noname 0.0266 27 H4 4.4642 -3.0454 -3.2519 H 1 noname 0.0266 28 H5 2.5163 -1.9801 -1.1350 H 1 noname 0.0266 29 H6 3.9031 -1.0876 -1.8047 H 1 noname 0.0266 30 H7 2.1043 -4.1311 -4.8548 H 1 noname 0.0269 31 H8 3.4912 -3.2386 -5.5245 H 1 noname 0.0269 32 H9 0.9821 -0.2154 -1.9603 H 1 noname 0.0266 33 H10 2.3690 0.6770 -2.6300 H 1 noname 0.0266 34 H11 3.6385 -5.8957 -4.0295 H 1 noname 0.0300 35 H12 1.9552 -0.0223 0.3122 H 1 noname 0.0266 36 H13 3.3420 0.8702 -0.3574 H 1 noname 0.0266 37 H14 0.4210 1.7424 -0.5131 H 1 noname 0.0266 38 H15 1.8079 2.6349 -1.1827 H 1 noname 0.0266 39 H16 1.3941 1.9356 1.7595 H 1 noname 0.0266 40 H17 2.7809 2.8280 1.0898 H 1 noname 0.0266 41 H18 -0.1401 3.7002 0.9342 H 1 noname 0.0266 42 H19 1.2468 4.5927 0.2645 H 1 noname 0.0266 43 H20 0.8330 3.8934 3.2067 H 1 noname 0.0266 44 H21 2.2198 4.7859 2.5371 H 1 noname 0.0266 45 H22 -0.7012 5.6580 2.3814 H 1 noname 0.0266 46 H23 0.6857 6.5505 1.7118 H 1 noname 0.0266 47 H24 0.2719 5.8512 4.6540 H 1 noname 0.0266 48 H25 1.6587 6.7437 3.9843 H 1 noname 0.0266 49 H26 5.6223 -4.4497 -3.6801 H 1 noname 0.0266 50 H27 5.7790 -4.2392 -5.4406 H 1 noname 0.0266 51 H28 -1.2623 7.6158 3.8287 H 1 noname 0.0266 52 H29 0.1246 8.5083 3.1590 H 1 noname 0.0266 53 H30 4.2953 -6.8017 -6.2423 H 1 noname 0.0233 54 H31 2.6654 -6.0889 -6.3021 H 1 noname 0.0233 55 H32 4.0523 -5.1964 -6.9717 H 1 noname 0.0233 56 H33 -0.2892 7.8090 6.1013 H 1 noname 0.0267 57 H34 1.0976 8.7015 5.4316 H 1 noname 0.0267 58 H35 7.3131 -6.0038 -4.6153 H 1 noname 0.0230 59 H36 5.9263 -6.8963 -3.9456 H 1 noname 0.0230 60 H37 6.0830 -6.6857 -5.7061 H 1 noname 0.0230 61 H38 -1.8233 9.5736 5.2760 H 1 noname 0.0272 62 H39 -0.4365 10.4661 4.6063 H 1 noname 0.0272 63 H40 -0.8503 9.7668 7.5485 H 1 noname 0.0372 64 H41 0.5365 10.6593 6.8788 H 1 noname 0.0372 65 H42 -2.0013 12.9874 8.2194 H 1 noname 0.2213 @BOND 1 1 23 1 2 1 65 1 3 2 23 2 4 3 4 1 5 3 5 1 6 3 24 1 7 3 25 1 8 4 6 1 9 4 26 1 10 4 27 1 11 5 7 1 12 5 28 1 13 5 29 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 9 1 18 7 32 1 19 7 33 1 20 8 16 1 21 8 18 1 22 8 34 1 23 9 10 1 24 9 35 1 25 9 36 1 26 10 11 1 27 10 37 1 28 10 38 1 29 11 12 1 30 11 39 1 31 11 40 1 32 12 13 1 33 12 41 1 34 12 42 1 35 13 14 1 36 13 43 1 37 13 44 1 38 14 15 1 39 14 45 1 40 14 46 1 41 15 17 1 42 15 47 1 43 15 48 1 44 16 20 1 45 16 49 1 46 16 50 1 47 17 19 1 48 17 51 1 49 17 52 1 50 18 53 1 51 18 54 1 52 18 55 1 53 19 21 1 54 19 56 1 55 19 57 1 56 20 58 1 57 20 59 1 58 20 60 1 59 21 22 1 60 21 61 1 61 21 62 1 62 22 23 1 63 22 63 1 64 22 64 1 @SUBSTRUCTURE 1 noname 1