@MOLECULE 72941563 99 102 1 SMALL USER_CHARGES @ATOM 1 O1 4.2512 -2.3020 -2.3720 O.3 1 noname -0.3404 2 O2 4.6446 -3.7431 -0.4892 O.3 1 noname -0.3331 3 O3 7.0003 -2.9578 -4.6634 O.3 1 noname -0.3331 4 O4 2.8202 -1.8537 2.2149 O.3 1 noname -0.3404 5 O5 7.4494 -1.5505 -6.6061 O.3 1 noname -0.3404 6 O6 1.4793 -0.7278 3.8080 O.3 1 noname -0.3331 7 O7 5.2663 0.1831 -2.6220 O.3 1 noname -0.3873 8 O8 0.8072 -2.8918 0.4814 O.3 1 noname -0.3873 9 O9 1.6438 -2.7029 -2.5425 O.3 1 noname -0.3849 10 O10 6.4582 0.5157 -5.2572 O.3 1 noname -0.3849 11 O11 7.6071 -3.7462 -9.5332 O.3 1 noname -0.3333 12 O12 9.9093 -1.0783 -7.3071 O.3 1 noname -0.3873 13 O13 3.9027 0.6169 1.8197 O.3 1 noname -0.3849 14 O14 0.8387 2.2123 2.7198 O.3 1 noname -0.3873 15 O15 10.0489 -1.1049 -10.1373 O.3 1 noname -0.3849 16 O16 1.8040 2.4930 5.0623 O.3 1 noname -0.3869 17 O17 5.4236 -5.4124 -5.1515 O.3 1 noname -0.1782 18 O18 3.2256 -4.7120 2.7461 O.3 1 noname -0.1782 19 O19 8.8582 -3.1638 -11.3489 O.3 1 noname -0.3656 20 O20 3.8059 -3.9836 -4.4898 O.2 1 noname -0.2403 21 O21 3.8094 -5.8056 0.8480 O.2 1 noname -0.2403 22 O22 4.6828 -3.5980 -9.2756 O.3 1 noname -0.1782 23 O23 1.3552 -1.3056 6.6578 O.3 1 noname -0.1782 24 O24 5.3004 -1.6514 -8.3083 O.2 1 noname -0.2403 25 O25 1.2568 0.9220 6.7731 O.2 1 noname -0.2403 26 O26 4.3047 -6.7389 -6.7360 O.3 1 noname -0.3700 27 O27 1.1021 -5.0147 3.5851 O.3 1 noname -0.3700 28 O28 2.7014 -4.5979 -8.6363 O.3 1 noname -0.3700 29 O29 -0.6002 -2.4450 7.0194 O.3 1 noname -0.3700 30 C1 5.6331 -2.2816 -2.7563 C.3 1 noname 0.1253 31 C2 3.1658 -2.2961 0.8501 C.3 1 noname 0.1253 32 C3 6.0169 -0.8503 -3.2702 C.3 1 noname 0.1143 33 C4 1.9728 -2.3962 -0.1506 C.3 1 noname 0.1143 34 C5 3.7944 -3.4548 -1.6244 C.3 1 noname 0.1875 35 C6 2.2751 -3.2636 -1.3822 C.3 1 noname 0.1334 36 C7 5.8513 -0.6975 -4.7940 C.3 1 noname 0.1334 37 C8 6.0409 -3.4667 -3.7330 C.3 1 noname 0.1750 38 C9 6.4767 -1.9238 -5.5619 C.3 1 noname 0.1875 39 C10 4.1859 -3.4826 0.8517 C.3 1 noname 0.1750 40 C11 7.9862 -2.6550 -7.3410 C.3 1 noname 0.1253 41 C12 1.9135 -0.7297 2.4194 C.3 1 noname 0.1875 42 C13 9.2507 -2.1066 -8.0675 C.3 1 noname 0.1143 43 C14 2.4662 0.6342 1.9138 C.3 1 noname 0.1334 44 C15 6.9542 -3.4100 -8.2985 C.3 1 noname 0.1750 45 C16 2.1927 1.8114 2.8581 C.3 1 noname 0.1139 46 C17 8.8757 -1.5590 -9.4652 C.3 1 noname 0.1332 47 C18 2.5177 1.4930 4.3431 C.3 1 noname 0.1186 48 C19 2.2746 0.0070 4.7772 C.3 1 noname 0.1746 49 C20 8.0733 -2.6141 -10.2987 C.3 1 noname 0.1843 50 C21 5.0218 -4.2928 -4.4693 C.2 1 noname 0.1645 51 C22 3.7225 -4.7269 1.4794 C.2 1 noname 0.1645 52 C23 5.6072 -2.8282 -8.6173 C.2 1 noname 0.1645 53 C24 1.6130 -0.0909 6.1132 C.2 1 noname 0.1645 54 C25 4.5646 -6.5329 -5.3577 C.3 1 noname 0.1524 55 C26 2.2946 -5.6855 3.2039 C.3 1 noname 0.1524 56 C27 3.2767 -3.4029 -9.1476 C.3 1 noname 0.1524 57 C28 0.2809 -1.4872 7.5788 C.3 1 noname 0.1524 58 H1 6.2264 -2.3791 -1.8447 H 1 noname 0.0666 59 H2 3.7964 -1.5627 0.3483 H 1 noname 0.0666 60 H3 7.0697 -0.6562 -3.0360 H 1 noname 0.0658 61 H4 1.7605 -1.3684 -0.4884 H 1 noname 0.0658 62 H5 3.8572 -4.3671 -2.2011 H 1 noname 0.0951 63 H6 1.8449 -4.2549 -1.2387 H 1 noname 0.0682 64 H7 4.7868 -0.6455 -5.0392 H 1 noname 0.0682 65 H8 6.5616 -4.1947 -3.1030 H 1 noname 0.0743 66 H9 5.6291 -2.3700 -6.0720 H 1 noname 0.0951 67 H10 5.0792 -3.1481 1.3963 H 1 noname 0.0743 68 H11 8.3814 -3.3926 -6.6343 H 1 noname 0.0666 69 H12 0.9743 -0.9003 1.8966 H 1 noname 0.0951 70 H13 9.9749 -2.9185 -8.1837 H 1 noname 0.0658 71 H14 2.0476 0.8481 0.9194 H 1 noname 0.0682 72 H15 6.7474 -4.3662 -7.8064 H 1 noname 0.0743 73 H16 2.7788 2.6928 2.5763 H 1 noname 0.0658 74 H17 8.2408 -0.6818 -9.3159 H 1 noname 0.0682 75 H18 3.5646 1.6918 4.5761 H 1 noname 0.0662 76 H19 3.2526 -0.5032 4.8152 H 1 noname 0.0743 77 H20 7.2049 -2.1341 -10.7598 H 1 noname 0.0949 78 H21 5.4699 0.1287 -1.6657 H 1 noname 0.2106 79 H22 1.0382 -3.7737 0.8366 H 1 noname 0.2106 80 H23 0.6807 -2.6611 -2.3589 H 1 noname 0.2108 81 H24 6.0012 1.2584 -4.8111 H 1 noname 0.2108 82 H25 10.1708 -1.4677 -6.4447 H 1 noname 0.2106 83 H26 4.1271 0.0477 1.0367 H 1 noname 0.2108 84 H27 0.6722 2.4869 1.7939 H 1 noname 0.2106 85 H28 9.8057 -0.7593 -11.0215 H 1 noname 0.2108 86 H29 2.1231 3.3796 4.7927 H 1 noname 0.2107 87 H30 8.3033 -3.7604 -11.8935 H 1 noname 0.2134 88 H31 3.6242 -6.3716 -4.8308 H 1 noname 0.0886 89 H32 5.0619 -7.4297 -4.9883 H 1 noname 0.0886 90 H33 2.0756 -6.3860 2.3980 H 1 noname 0.0886 91 H34 2.6913 -6.1953 4.0818 H 1 noname 0.0886 92 H35 2.8496 -3.1839 -10.1263 H 1 noname 0.0886 93 H36 3.0791 -2.5756 -8.4660 H 1 noname 0.0886 94 H37 -0.2466 -0.5428 7.7126 H 1 noname 0.0886 95 H38 0.6573 -1.8790 8.5238 H 1 noname 0.0886 96 H39 5.1485 -6.9033 -7.2065 H 1 noname 0.2130 97 H40 0.4466 -5.6696 3.9042 H 1 noname 0.2130 98 H41 1.7330 -4.4801 -8.5423 H 1 noname 0.2130 99 H42 -1.3522 -2.5931 7.6301 H 1 noname 0.2130 @BOND 1 30 1 1 2 34 1 1 3 2 34 1 4 2 39 1 5 3 37 1 6 3 38 1 7 31 4 1 8 41 4 1 9 38 5 1 10 40 5 1 11 6 41 1 12 6 48 1 13 32 7 1 14 7 78 1 15 33 8 1 16 8 79 1 17 35 9 1 18 9 80 1 19 36 10 1 20 10 81 1 21 11 44 1 22 11 49 1 23 42 12 1 24 12 82 1 25 43 13 1 26 13 83 1 27 45 14 1 28 14 84 1 29 46 15 1 30 15 85 1 31 47 16 1 32 16 86 1 33 17 50 1 34 17 54 1 35 18 51 1 36 18 55 1 37 49 19 1 38 19 87 1 39 20 50 2 40 21 51 2 41 22 52 1 42 22 56 1 43 23 53 1 44 23 57 1 45 24 52 2 46 25 53 2 47 26 54 1 48 26 96 1 49 27 55 1 50 27 97 1 51 28 56 1 52 28 98 1 53 29 57 1 54 29 99 1 55 30 32 1 56 30 37 1 57 30 58 1 58 31 33 1 59 31 39 1 60 31 59 1 61 32 36 1 62 32 60 1 63 33 35 1 64 33 61 1 65 34 35 1 66 34 62 1 67 35 63 1 68 36 38 1 69 36 64 1 70 37 50 1 71 37 65 1 72 38 66 1 73 39 51 1 74 39 67 1 75 40 42 1 76 40 44 1 77 40 68 1 78 41 43 1 79 41 69 1 80 42 46 1 81 42 70 1 82 43 45 1 83 43 71 1 84 44 52 1 85 44 72 1 86 45 47 1 87 45 73 1 88 46 49 1 89 46 74 1 90 47 48 1 91 47 75 1 92 48 53 1 93 48 76 1 94 49 77 1 95 54 88 1 96 54 89 1 97 55 90 1 98 55 91 1 99 56 92 1 100 56 93 1 101 57 94 1 102 57 95 1 @SUBSTRUCTURE 1 noname 1