@MOLECULE 71308479 82 83 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6803 1.0562 -1.4808 O.3 1 noname -0.3336 2 O2 1.1289 0.8891 -3.0717 O.3 1 noname -0.3324 3 O3 4.7180 -1.1030 -2.6787 O.3 1 noname -0.3413 4 O4 2.6180 3.4798 -0.2352 O.3 1 noname -0.3910 5 O5 4.5557 0.7259 -4.2445 O.3 1 noname -0.3409 6 O6 2.1484 -1.2245 -4.4140 O.3 1 noname -0.3874 7 O7 3.7546 0.5906 -0.6954 O.3 1 noname -0.3849 8 O8 -1.9966 -0.8166 -0.0722 O.3 1 noname -0.3874 9 O9 -1.1235 -1.9801 2.2959 O.3 1 noname -0.3878 10 O10 -1.0655 1.0894 -4.5211 O.3 1 noname -0.2014 11 O11 -1.0419 3.2183 -4.0032 O.2 1 noname -0.2334 12 O12 5.0836 -3.8670 -2.5959 O.3 1 noname -0.3934 13 O13 -1.8831 -0.0926 4.2126 O.3 1 noname -0.3934 14 O14 4.0786 0.1917 -6.8131 O.3 1 noname -0.3870 15 O15 8.1913 0.5154 -5.2924 O.3 1 noname -0.3878 16 O16 1.4033 2.7163 3.9393 O.2 1 noname -0.2975 17 O17 5.6221 0.4917 -8.9828 O.3 1 noname -0.3827 18 O18 7.9384 -0.7709 -3.0024 O.3 1 noname -0.3934 19 O19 8.6159 0.3121 -7.9600 O.2 1 noname -0.2944 20 N1 0.7480 2.1503 1.8913 N.3 1 noname -0.0755 21 C1 0.1457 1.7614 -2.4499 C.3 1 noname 0.2601 22 C2 0.7500 1.8517 0.4929 C.3 1 noname 0.0692 23 C3 -0.5244 1.1299 -0.0245 C.3 1 noname 0.1083 24 C4 1.1858 3.1101 -0.3673 C.3 1 noname 0.0782 25 C5 0.7311 3.0943 -1.8820 C.3 1 noname 0.0396 26 C6 1.9774 0.0248 -2.2961 C.3 1 noname 0.1209 27 C7 2.1987 -1.3564 -2.9902 C.3 1 noname 0.1116 28 C8 3.2961 0.7979 -2.0255 C.3 1 noname 0.1338 29 C9 -0.7961 -0.3268 0.5281 C.3 1 noname 0.1101 30 C10 3.5623 -1.9695 -2.5191 C.3 1 noname 0.1124 31 C11 4.4985 0.3168 -2.8534 C.3 1 noname 0.1869 32 C12 -0.8718 -0.5916 2.0656 C.3 1 noname 0.1056 33 C13 -0.6807 2.0641 -3.6638 C.2 1 noname 0.1663 34 C14 3.9265 -3.3010 -3.2078 C.3 1 noname 0.0722 35 C15 5.7375 0.3531 -5.0383 C.3 1 noname 0.1178 36 C16 -1.9550 0.1991 2.8201 C.3 1 noname 0.0718 37 C17 1.7577 2.4839 2.7633 C.2 1 noname 0.0379 38 C18 5.3630 0.7479 -6.5301 C.3 1 noname 0.1156 39 C19 7.1031 0.9695 -4.5150 C.3 1 noname 0.1060 40 C20 6.2550 0.2543 -7.7254 C.3 1 noname 0.1377 41 C21 3.2014 2.5987 2.5145 C.3 1 noname 0.0095 42 C22 7.6822 0.6224 -3.1233 C.3 1 noname 0.0718 43 C23 7.5270 0.9526 -7.9111 C.2 1 noname 0.1451 44 H1 1.4873 1.0848 0.4367 H 1 noname 0.0524 45 H2 -1.3236 1.7679 0.3218 H 1 noname 0.0650 46 H3 0.6312 3.9533 0.0899 H 1 noname 0.0619 47 H4 1.5014 -0.2282 -1.3587 H 1 noname 0.0662 48 H5 0.0437 3.9342 -2.0250 H 1 noname 0.0355 49 H6 1.6078 3.3752 -2.4622 H 1 noname 0.0355 50 H7 1.3855 -2.0377 -2.7031 H 1 noname 0.0657 51 H8 3.1779 1.8614 -2.2003 H 1 noname 0.0682 52 H9 -0.0054 -0.9873 0.1691 H 1 noname 0.0656 53 H10 3.4632 -2.1906 -1.4487 H 1 noname 0.0657 54 H11 5.2956 0.8652 -2.3720 H 1 noname 0.0951 55 H12 -0.1268 2.1295 2.2742 H 1 noname 0.1315 56 H13 0.0909 -0.3653 2.5244 H 1 noname 0.0652 57 H14 3.1007 -4.0080 -3.1179 H 1 noname 0.0591 58 H15 4.1388 -3.1272 -4.2651 H 1 noname 0.0591 59 H16 2.7072 4.2580 -0.8242 H 1 noname 0.2105 60 H17 5.8293 -0.7373 -5.0259 H 1 noname 0.0661 61 H18 1.2532 -0.8751 -4.6359 H 1 noname 0.2106 62 H19 3.1006 1.0201 -0.1236 H 1 noname 0.2108 63 H20 -2.7426 -0.2246 0.1590 H 1 noname 0.2106 64 H21 -2.9384 -0.0790 2.4409 H 1 noname 0.0591 65 H22 -1.7962 1.2665 2.6665 H 1 noname 0.0591 66 H23 5.2452 1.8325 -6.6120 H 1 noname 0.0661 67 H24 7.0518 2.0563 -4.5751 H 1 noname 0.0653 68 H25 -0.3982 -2.5124 1.9072 H 1 noname 0.2106 69 H26 6.4127 -0.8231 -7.6395 H 1 noname 0.0708 70 H27 5.3074 -4.7118 -3.0394 H 1 noname 0.2101 71 H28 6.9789 0.9310 -2.3499 H 1 noname 0.0591 72 H29 8.6183 1.1639 -2.9867 H 1 noname 0.0591 73 H30 3.5303 3.6121 2.7448 H 1 noname 0.0324 74 H31 3.4083 2.3788 1.4672 H 1 noname 0.0324 75 H32 3.7366 1.8905 3.1471 H 1 noname 0.0324 76 H33 -2.5746 0.4132 4.6885 H 1 noname 0.2101 77 H34 4.1161 -0.7828 -6.7164 H 1 noname 0.2107 78 H35 8.2457 -0.4617 -5.2389 H 1 noname 0.2106 79 H36 7.5488 1.9651 -8.0286 H 1 noname 0.1071 80 H37 4.7680 0.0121 -9.0143 H 1 noname 0.2111 81 H38 8.3036 -0.9599 -2.1129 H 1 noname 0.2101 82 H39 -1.6119 1.3074 -5.3102 H 1 noname 0.2215 @BOND 1 1 21 1 2 1 23 1 3 21 2 1 4 26 2 1 5 3 30 1 6 3 31 1 7 24 4 1 8 4 59 1 9 31 5 1 10 35 5 1 11 27 6 1 12 6 61 1 13 28 7 1 14 7 62 1 15 29 8 1 16 8 63 1 17 32 9 1 18 9 68 1 19 10 33 1 20 10 82 1 21 11 33 2 22 12 34 1 23 12 70 1 24 13 36 1 25 13 76 1 26 38 14 1 27 14 77 1 28 39 15 1 29 15 78 1 30 16 37 2 31 40 17 1 32 17 80 1 33 18 42 1 34 18 81 1 35 19 43 2 36 22 20 1 37 20 37 1 38 20 55 1 39 21 25 1 40 21 33 1 41 22 23 1 42 22 24 1 43 22 44 1 44 23 29 1 45 23 45 1 46 24 25 1 47 24 46 1 48 25 48 1 49 25 49 1 50 26 27 1 51 26 28 1 52 26 47 1 53 27 30 1 54 27 50 1 55 28 31 1 56 28 51 1 57 29 32 1 58 29 52 1 59 30 34 1 60 30 53 1 61 31 54 1 62 32 36 1 63 32 56 1 64 34 57 1 65 34 58 1 66 35 38 1 67 35 39 1 68 35 60 1 69 36 64 1 70 36 65 1 71 37 41 1 72 38 40 1 73 38 66 1 74 39 42 1 75 39 67 1 76 40 43 1 77 40 69 1 78 41 73 1 79 41 74 1 80 41 75 1 81 42 71 1 82 42 72 1 83 43 79 1 @SUBSTRUCTURE 1 noname 1