@MOLECULE 72942001 156 155 1 SMALL USER_CHARGES @ATOM 1 P1 2.3469 3.0457 -2.1386 P 1 noname 0.0201 2 O1 -0.9438 0.2087 -1.7156 O.3 1 noname -0.2012 3 O2 -2.4391 3.0061 0.0904 O.3 1 noname -0.2051 4 O3 -1.2436 -1.9095 -2.1760 O.2 1 noname -0.2537 5 O4 -3.4080 4.6297 1.2587 O.2 1 noname -0.2540 6 O5 1.3392 1.9192 -1.6688 O.3 1 noname -0.1516 7 O6 3.7681 2.3378 -2.2516 O.3 1 noname -0.1516 8 O7 1.9464 3.5432 -3.6013 O.3 1 noname -0.1636 9 O8 2.4017 4.1423 -1.1668 O.2 1 noname -0.1952 10 O9 7.0730 3.5552 -3.1997 O.3 1 noname -0.3882 11 O10 7.7692 1.4088 -1.5160 O.3 1 noname -0.3935 12 C1 -2.8195 -0.8968 6.2045 C.3 1 noname -0.0533 13 C2 -3.0756 -1.8192 7.3980 C.3 1 noname -0.0533 14 C3 -8.8252 5.7185 -4.5034 C.3 1 noname -0.0533 15 C4 -2.5584 -1.7402 4.9549 C.3 1 noname -0.0533 16 C5 -10.1473 5.2883 -5.1419 C.3 1 noname -0.0533 17 C6 -8.4025 4.6832 -3.4591 C.3 1 noname -0.0533 18 C7 -3.3367 -0.9758 8.6475 C.3 1 noname -0.0533 19 C8 -10.5700 6.3235 -6.1861 C.3 1 noname -0.0533 20 C9 -2.3022 -0.8178 3.7614 C.3 1 noname -0.0533 21 C10 -7.0803 5.1134 -2.8206 C.3 1 noname -0.0533 22 C11 -3.5928 -1.8982 9.8411 C.3 1 noname -0.0530 23 C12 -11.8922 5.8933 -6.8247 C.3 1 noname -0.0530 24 C13 -2.0412 -1.6612 2.5118 C.3 1 noname -0.0528 25 C14 -6.6576 4.0782 -1.7763 C.3 1 noname -0.0528 26 C15 -3.8539 -1.0548 11.0906 C.3 1 noname -0.0498 27 C16 -12.3149 6.9286 -7.8689 C.3 1 noname -0.0498 28 C17 -1.7850 -0.7388 1.3183 C.3 1 noname -0.0439 29 C18 -5.3355 4.5084 -1.1378 C.3 1 noname -0.0439 30 C19 -4.1100 -1.9772 12.2841 C.3 1 noname -0.0350 31 C20 -13.6370 6.4984 -8.5075 C.3 1 noname -0.0350 32 C21 -1.5229 -1.5858 0.0635 C.3 1 noname 0.0337 33 C22 -4.9222 3.4614 -0.0919 C.3 1 noname 0.0337 34 C23 -6.0298 -5.1988 15.2631 C.3 1 noname -0.0530 35 C24 -18.2369 5.3653 -9.2115 C.3 1 noname -0.0530 36 C25 -6.0050 -3.6716 15.1741 C.3 1 noname -0.0498 37 C26 -7.4091 -5.6597 15.7385 C.3 1 noname -0.0533 38 C27 -17.3632 6.5951 -9.4668 C.3 1 noname -0.0498 39 C28 -19.6245 5.8129 -8.7476 C.3 1 noname -0.0533 40 C29 -4.3540 -1.1889 13.4520 C.2 1 noname -0.0885 41 C30 -4.6257 -3.2107 14.6987 C.3 1 noname -0.0350 42 C31 -15.9756 6.1475 -9.9307 C.3 1 noname -0.0350 43 C32 -7.4339 -7.1869 15.8274 C.3 1 noname -0.0533 44 C33 -14.0321 7.4660 -9.4835 C.2 1 noname -0.0885 45 C34 -20.4982 4.5831 -8.4923 C.3 1 noname -0.0533 46 C35 -4.6025 -1.7833 14.6156 C.2 1 noname -0.0885 47 C36 -15.1590 7.2969 -10.1693 C.2 1 noname -0.0885 48 C37 -8.8132 -7.6477 16.3029 C.3 1 noname -0.0535 49 C38 -21.8857 5.0307 -8.0284 C.3 1 noname -0.0535 50 C39 -1.2385 -1.0393 -1.2704 C.2 1 noname 0.1422 51 C40 -3.5605 3.7096 0.4251 C.2 1 noname 0.1407 52 C41 -0.8952 1.4381 -1.0176 C.3 1 noname 0.1155 53 C42 -8.8380 -9.1749 16.3918 C.3 1 noname -0.0561 54 C43 -22.7594 3.8009 -7.7731 C.3 1 noname -0.0561 55 C44 -2.2848 2.0606 -0.9780 C.3 1 noname 0.0856 56 C45 0.0036 2.4081 -1.7533 C.3 1 noname 0.0916 57 C46 -10.2173 -9.6358 16.8673 C.3 1 noname -0.0654 58 C47 -24.1470 4.2485 -7.3092 C.3 1 noname -0.0654 59 C48 4.7375 3.2867 -2.6714 C.3 1 noname 0.0907 60 C49 6.1036 2.6063 -2.7799 C.3 1 noname 0.1015 61 C50 6.5014 2.0403 -1.4153 C.3 1 noname 0.0715 62 H1 -3.6919 -0.2644 6.0402 H 1 noname 0.0266 63 H2 -1.9505 -0.2712 6.4087 H 1 noname 0.0266 64 H3 -3.9445 -2.4448 7.1938 H 1 noname 0.0266 65 H4 -2.2031 -2.4516 7.5622 H 1 noname 0.0266 66 H5 -8.9525 6.6884 -4.0226 H 1 noname 0.0266 67 H6 -8.0570 5.7926 -5.2732 H 1 noname 0.0266 68 H7 -3.4273 -2.3658 4.7507 H 1 noname 0.0266 69 H8 -1.6859 -2.3726 5.1192 H 1 noname 0.0266 70 H9 -10.9154 5.2142 -4.3721 H 1 noname 0.0266 71 H10 -10.0200 4.3183 -5.6227 H 1 noname 0.0266 72 H11 -9.1706 4.6091 -2.6893 H 1 noname 0.0266 73 H12 -8.2751 3.7133 -3.9399 H 1 noname 0.0266 74 H13 -4.2091 -0.3434 8.4833 H 1 noname 0.0266 75 H14 -2.4677 -0.3502 8.8517 H 1 noname 0.0266 76 H15 -10.6974 7.2934 -5.7054 H 1 noname 0.0266 77 H16 -9.8019 6.3976 -6.9559 H 1 noname 0.0266 78 H17 -3.1747 -0.1854 3.5971 H 1 noname 0.0266 79 H18 -1.4333 -0.1923 3.9656 H 1 noname 0.0266 80 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109 41 119 1 110 41 120 1 111 42 47 1 112 42 123 1 113 42 124 1 114 43 48 1 115 43 121 1 116 43 122 1 117 44 47 2 118 44 127 1 119 45 49 1 120 45 125 1 121 45 126 1 122 46 128 1 123 47 129 1 124 48 53 1 125 48 130 1 126 48 131 1 127 49 54 1 128 49 132 1 129 49 133 1 130 52 55 1 131 52 56 1 132 52 134 1 133 53 57 1 134 53 135 1 135 53 136 1 136 54 58 1 137 54 137 1 138 54 138 1 139 55 139 1 140 55 140 1 141 56 141 1 142 56 142 1 143 57 143 1 144 57 144 1 145 57 145 1 146 58 146 1 147 58 147 1 148 58 148 1 149 59 60 1 150 59 149 1 151 59 150 1 152 60 61 1 153 60 151 1 154 61 152 1 155 61 153 1 @SUBSTRUCTURE 1 noname 1