@MOLECULE 70683013 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5879 0.9911 -1.2703 O.3 1 noname -0.3388 2 O2 -2.7254 2.1024 -3.0014 O.3 1 noname -0.3439 3 O3 1.1924 2.3855 -0.7584 O.3 1 noname -0.3747 4 O4 2.1437 2.4395 1.7185 O.3 1 noname -0.3790 5 O5 0.9801 1.7119 -3.2465 O.3 1 noname -0.3732 6 O6 -0.5466 3.2563 -4.9763 O.3 1 noname -0.3873 7 O7 -2.0249 0.0851 -5.8938 O.3 1 noname -0.3875 8 O8 2.2908 -0.1406 2.2503 O.2 1 noname -0.2850 9 O9 -2.7913 -1.1325 -0.5515 O.3 1 noname -0.2732 10 O10 -4.3010 -2.9149 0.7280 O.2 1 noname -0.2892 11 O11 -1.0100 -3.7478 4.4289 O.2 1 noname -0.2935 12 O12 -4.2664 -5.4949 -0.2465 O.3 1 noname -0.2756 13 O13 -1.6885 -8.4714 2.4131 O.3 1 noname -0.2727 14 C1 -0.4611 0.6564 -0.4167 C.3 1 noname 0.1185 15 C2 0.2027 1.9376 0.2191 C.3 1 noname 0.1236 16 C3 0.9020 1.7226 1.6266 C.3 1 noname 0.1534 17 C4 -1.4259 1.8625 -2.4263 C.3 1 noname 0.1873 18 C5 -0.3595 1.3436 -3.5000 C.3 1 noname 0.1365 19 C6 -0.8092 -0.3895 0.6003 C.2 1 noname 0.0556 20 C7 -0.6930 1.8407 -4.9168 C.3 1 noname 0.1136 21 C8 -2.1154 1.4094 -5.3492 C.3 1 noname 0.1087 22 C9 -3.1529 1.3710 -4.1624 C.3 1 noname 0.0866 23 C10 0.0848 -0.6152 1.6858 C.2 1 noname 0.0329 24 C11 1.1623 0.2768 1.8891 C.2 1 noname 0.1175 25 C12 0.1484 2.2742 2.8832 C.3 1 noname -0.0258 26 C13 -1.9389 -1.2464 0.4863 C.2 1 noname 0.0740 27 C14 -0.1175 -1.6790 2.5986 C.2 1 noname 0.0259 28 C15 -2.1482 -2.3027 1.3949 C.2 1 noname 0.0676 29 C16 -1.2206 -2.5323 2.4444 C.2 1 noname 0.0438 30 C17 -4.5324 1.9527 -4.5369 C.3 1 noname -0.0359 31 C18 -3.1859 -3.2427 1.1997 C.2 1 noname 0.0971 32 C19 -1.3888 -3.7034 3.2340 C.2 1 noname 0.0855 33 C20 1.2944 3.8009 -1.0907 C.3 1 noname 0.0363 34 C21 -2.9150 -4.5896 1.5416 C.2 1 noname 0.0323 35 C22 -1.9925 -4.8260 2.6012 C.2 1 noname 0.0395 36 C23 1.8160 1.1901 -4.2690 C.3 1 noname 0.0363 37 C24 -3.4263 -5.6821 0.8026 C.2 1 noname 0.0578 38 C25 -1.6120 -6.1439 2.9057 C.2 1 noname 0.0076 39 C26 -2.1064 -7.2192 2.1473 C.2 1 noname 0.0371 40 C27 -3.0059 -6.9843 1.0979 C.2 1 noname 0.0236 41 C28 -2.5477 -9.0626 3.3767 C.3 1 noname 0.0423 42 H1 0.2687 0.1402 -1.0415 H 1 noname 0.0686 43 H2 -0.6373 2.6214 0.3474 H 1 noname 0.0669 44 H3 -1.1672 2.8715 -2.0655 H 1 noname 0.0952 45 H4 -0.3635 0.2560 -3.4866 H 1 noname 0.0685 46 H5 0.0110 1.4302 -5.6410 H 1 noname 0.0658 47 H6 -2.3874 2.0909 -6.1765 H 1 noname 0.0656 48 H7 -3.3544 0.3390 -3.8410 H 1 noname 0.0629 49 H8 -0.8358 1.8104 2.9492 H 1 noname 0.0265 50 H9 0.0356 3.3547 2.7939 H 1 noname 0.0265 51 H10 0.7207 2.0415 3.7812 H 1 noname 0.0265 52 H11 0.5403 -1.8470 3.3693 H 1 noname 0.0638 53 H12 -4.9170 1.4378 -5.4173 H 1 noname 0.0258 54 H13 -5.2229 1.8148 -3.7049 H 1 noname 0.0258 55 H14 -4.4317 3.0163 -4.7531 H 1 noname 0.0258 56 H15 2.7547 2.1256 1.0196 H 1 noname 0.2116 57 H16 -0.7599 3.5690 -5.8802 H 1 noname 0.2106 58 H17 -2.9146 -0.2133 -6.1765 H 1 noname 0.2106 59 H18 2.0810 3.9444 -1.8316 H 1 noname 0.0529 60 H19 0.3446 4.1481 -1.4973 H 1 noname 0.0529 61 H20 1.5341 4.3688 -0.1917 H 1 noname 0.0529 62 H21 2.8500 1.4743 -4.0733 H 1 noname 0.0529 63 H22 1.5049 1.5921 -5.2332 H 1 noname 0.0529 64 H23 1.7349 0.1032 -4.2852 H 1 noname 0.0529 65 H24 -2.8119 -1.9753 -1.0512 H 1 noname 0.2182 66 H25 -0.9315 -6.3180 3.6501 H 1 noname 0.0658 67 H26 -3.3415 -7.7568 0.5287 H 1 noname 0.0677 68 H27 -4.5107 -6.3637 -0.6284 H 1 noname 0.2182 69 H28 -2.2094 -10.0762 3.5919 H 1 noname 0.0535 70 H29 -3.5647 -9.0943 2.9859 H 1 noname 0.0535 71 H30 -2.5286 -8.4712 4.2921 H 1 noname 0.0535 @BOND 1 14 1 1 2 17 1 1 3 2 17 1 4 2 22 1 5 15 3 1 6 3 33 1 7 16 4 1 8 4 56 1 9 18 5 1 10 5 36 1 11 20 6 1 12 6 57 1 13 21 7 1 14 7 58 1 15 8 24 2 16 9 26 1 17 9 65 1 18 10 31 2 19 11 32 2 20 12 37 1 21 12 68 1 22 13 39 1 23 13 41 1 24 14 15 1 25 14 19 1 26 14 42 1 27 15 16 1 28 15 43 1 29 16 24 1 30 16 25 1 31 17 18 1 32 17 44 1 33 18 20 1 34 18 45 1 35 19 23 1 36 19 26 2 37 20 21 1 38 20 46 1 39 21 22 1 40 21 47 1 41 22 30 1 42 22 48 1 43 23 24 1 44 23 27 2 45 25 49 1 46 25 50 1 47 25 51 1 48 26 28 1 49 27 29 1 50 27 52 1 51 28 29 2 52 28 31 1 53 29 32 1 54 30 53 1 55 30 54 1 56 30 55 1 57 31 34 1 58 32 35 1 59 33 59 1 60 33 60 1 61 33 61 1 62 34 35 2 63 34 37 1 64 35 38 1 65 36 62 1 66 36 63 1 67 36 64 1 68 37 40 2 69 38 39 2 70 38 66 1 71 39 40 1 72 40 67 1 73 41 69 1 74 41 70 1 75 41 71 1 @SUBSTRUCTURE 1 noname 1