@MOLECULE 76961580 94 95 1 SMALL USER_CHARGES @ATOM 1 O1 0.9871 2.8833 1.9794 O.3 1 noname -0.3368 2 O2 3.0264 2.1587 3.0657 O.3 1 noname -0.3129 3 O3 2.9381 0.1870 4.3891 O.3 1 noname -0.3411 4 O4 1.3586 3.0607 -1.2189 O.3 1 noname -0.3683 5 O5 4.3182 2.7304 0.7302 O.3 1 noname -0.3844 6 O6 3.0728 3.4732 5.3733 O.3 1 noname -0.3659 7 O7 1.4028 0.5371 7.0166 O.3 1 noname -0.3683 8 O8 4.8718 1.6979 6.9576 O.3 1 noname -0.3684 9 O9 3.9400 4.9980 2.7489 O.3 1 noname -0.3715 10 O10 -0.2019 0.0596 2.1147 O.3 1 noname -0.3744 11 O11 4.8904 -1.9686 4.1988 O.3 1 noname -0.3744 12 C1 2.3805 3.1736 2.1946 C.3 1 noname 0.2240 13 C2 2.9693 3.2038 0.7470 C.3 1 noname 0.1391 14 C3 2.0077 2.3449 -0.1309 C.3 1 noname 0.1177 15 C4 0.8823 1.9594 0.8824 C.3 1 noname 0.1134 16 C5 2.3291 1.4871 4.1623 C.3 1 noname 0.1902 17 C6 2.1564 2.3471 5.4651 C.3 1 noname 0.1377 18 C7 2.4381 1.4933 6.7466 C.3 1 noname 0.1179 19 C8 3.8190 0.7750 6.6742 C.3 1 noname 0.1154 20 C9 4.0823 0.1278 5.2629 C.3 1 noname 0.1130 21 C10 2.5591 4.6029 2.7838 C.3 1 noname 0.1041 22 C11 0.8857 0.4612 1.2826 C.3 1 noname 0.0762 23 C12 4.5460 -1.3454 5.4270 C.3 1 noname 0.0762 24 C13 2.1962 3.4436 -2.3253 C.3 1 noname 0.0652 25 C14 2.6816 4.6425 6.0950 C.3 1 noname 0.0653 26 C15 0.1705 1.2157 7.2100 C.3 1 noname 0.0652 27 C16 6.1212 1.0268 6.8873 C.3 1 noname 0.0652 28 C17 4.0726 6.3035 3.2915 C.3 1 noname 0.0648 29 C18 -0.0863 -1.3246 2.4095 C.3 1 noname 0.0647 30 C19 1.4108 4.1327 -3.3017 C.2 1 noname -0.0782 31 C20 5.3002 -3.3057 4.4452 C.3 1 noname 0.0647 32 C21 1.4210 5.1061 5.6042 C.2 1 noname -0.0782 33 C22 -0.8612 0.2628 7.4792 C.2 1 noname -0.0782 34 C23 7.1752 1.9507 7.1710 C.2 1 noname -0.0782 35 C24 5.4470 6.6968 3.2567 C.2 1 noname -0.0782 36 C25 -1.1761 -1.7271 3.2433 C.2 1 noname -0.0782 37 C26 1.7125 5.3844 -3.6349 C.2 1 noname -0.0887 38 C27 5.6471 -3.9335 3.2081 C.2 1 noname -0.0782 39 C28 0.8592 6.1895 6.1329 C.2 1 noname -0.0887 40 C29 -1.9154 0.1785 6.6726 C.2 1 noname -0.0887 41 C30 8.1180 2.1835 6.2623 C.2 1 noname -0.0887 42 C31 6.0824 6.9943 4.3866 C.2 1 noname -0.0888 43 C32 -0.9384 -2.2347 4.4495 C.2 1 noname -0.0888 44 C33 6.0622 -5.1971 3.1970 C.2 1 noname -0.0888 45 H1 2.9958 4.2089 0.3023 H 1 noname 0.0687 46 H2 2.5442 1.4537 -0.4922 H 1 noname 0.0661 47 H3 -0.1054 2.1249 0.4556 H 1 noname 0.0657 48 H4 1.3391 1.1895 3.8290 H 1 noname 0.0953 49 H5 1.0842 2.6309 5.5006 H 1 noname 0.0686 50 H6 2.4431 2.1599 7.6066 H 1 noname 0.0661 51 H7 3.8504 0.0540 7.5034 H 1 noname 0.0660 52 H8 4.8822 0.6592 4.7410 H 1 noname 0.0657 53 H9 1.9640 5.3107 2.2069 H 1 noname 0.0624 54 H10 2.1869 4.6487 3.8072 H 1 noname 0.0624 55 H11 0.9022 -0.1550 0.3836 H 1 noname 0.0594 56 H12 1.8262 0.2235 1.7797 H 1 noname 0.0594 57 H13 3.7616 -1.9206 5.9189 H 1 noname 0.0594 58 H14 5.4131 -1.3872 6.0862 H 1 noname 0.0594 59 H15 4.6632 2.7594 -0.1866 H 1 noname 0.2108 60 H16 2.6345 2.5525 -2.7747 H 1 noname 0.0611 61 H17 2.9908 4.0994 -1.9695 H 1 noname 0.0611 62 H18 2.5930 4.4028 7.1546 H 1 noname 0.0611 63 H19 3.4325 5.4210 5.9601 H 1 noname 0.0611 64 H20 -0.0798 1.7779 6.3104 H 1 noname 0.0611 65 H21 0.2614 1.9007 8.0530 H 1 noname 0.0611 66 H22 6.1408 0.2179 7.6176 H 1 noname 0.0611 67 H23 6.2574 0.6164 5.8867 H 1 noname 0.0611 68 H24 3.4794 7.0036 2.7032 H 1 noname 0.0611 69 H25 3.7200 6.3058 4.3229 H 1 noname 0.0611 70 H26 -0.1079 -1.8967 1.4820 H 1 noname 0.0611 71 H27 0.8548 -1.5084 2.9278 H 1 noname 0.0611 72 H28 0.6425 3.6781 -3.7295 H 1 noname 0.0593 73 H29 4.4844 -3.8550 4.9151 H 1 noname 0.0611 74 H30 6.1661 -3.3043 5.1073 H 1 noname 0.0611 75 H31 0.9664 4.6206 4.8709 H 1 noname 0.0593 76 H32 -0.7908 -0.3341 8.2658 H 1 noname 0.0593 77 H33 7.2030 2.4171 8.0438 H 1 noname 0.0593 78 H34 5.9256 6.7477 2.3916 H 1 noname 0.0593 79 H35 -2.1075 -1.6278 2.9228 H 1 noname 0.0593 80 H36 2.4809 5.8391 -3.2071 H 1 noname 0.0535 81 H37 1.1688 5.8615 -4.3108 H 1 noname 0.0535 82 H38 5.5784 -3.4276 2.3599 H 1 noname 0.0593 83 H39 1.3138 6.6751 6.8662 H 1 noname 0.0535 84 H40 -0.0135 6.5105 5.7932 H 1 noname 0.0535 85 H41 -1.9858 0.7753 5.8859 H 1 noname 0.0535 86 H42 -2.6296 -0.4812 6.8589 H 1 noname 0.0535 87 H43 8.0902 1.7171 5.3895 H 1 noname 0.0535 88 H44 8.8477 2.8231 6.4587 H 1 noname 0.0535 89 H45 5.6038 6.9434 5.2518 H 1 noname 0.0535 90 H46 7.0339 7.2666 4.3626 H 1 noname 0.0535 91 H47 -1.6929 -2.5133 5.0267 H 1 noname 0.0535 92 H48 -0.0070 -2.3340 4.7700 H 1 noname 0.0535 93 H49 6.1309 -5.7030 4.0452 H 1 noname 0.0535 94 H50 6.3024 -5.6317 2.3405 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 15 1 3 12 2 1 4 16 2 1 5 3 16 1 6 3 20 1 7 14 4 1 8 4 24 1 9 13 5 1 10 5 59 1 11 17 6 1 12 6 25 1 13 18 7 1 14 7 26 1 15 19 8 1 16 8 27 1 17 9 21 1 18 9 28 1 19 10 22 1 20 10 29 1 21 11 23 1 22 11 31 1 23 12 13 1 24 12 21 1 25 13 14 1 26 13 45 1 27 14 15 1 28 14 46 1 29 15 22 1 30 15 47 1 31 16 17 1 32 16 48 1 33 17 18 1 34 17 49 1 35 18 19 1 36 18 50 1 37 19 20 1 38 19 51 1 39 20 23 1 40 20 52 1 41 21 53 1 42 21 54 1 43 22 55 1 44 22 56 1 45 23 57 1 46 23 58 1 47 24 30 1 48 24 60 1 49 24 61 1 50 25 32 1 51 25 62 1 52 25 63 1 53 26 33 1 54 26 64 1 55 26 65 1 56 27 34 1 57 27 66 1 58 27 67 1 59 28 35 1 60 28 68 1 61 28 69 1 62 29 36 1 63 29 70 1 64 29 71 1 65 30 37 2 66 30 72 1 67 31 38 1 68 31 73 1 69 31 74 1 70 32 39 2 71 32 75 1 72 33 40 2 73 33 76 1 74 34 41 2 75 34 77 1 76 35 42 2 77 35 78 1 78 36 43 2 79 36 79 1 80 37 80 1 81 37 81 1 82 38 44 2 83 38 82 1 84 39 83 1 85 39 84 1 86 40 85 1 87 40 86 1 88 41 87 1 89 41 88 1 90 42 89 1 91 42 90 1 92 43 91 1 93 43 92 1 94 44 93 1 95 44 94 1 @SUBSTRUCTURE 1 noname 1