@MOLECULE 57567715 142 146 1 SMALL USER_CHARGES @ATOM 1 P1 2.6362 -1.9248 0.4388 P.3 1 noname 0.2288 2 O1 2.2976 -0.5802 -0.1646 O.3 1 noname -0.2873 3 O2 2.0609 -3.0728 -0.3451 O.3 1 noname -0.2949 4 O3 4.2042 -2.1316 0.5066 O.3 1 noname -0.1116 5 O4 4.3001 -0.2753 -2.3238 O.3 1 noname -0.2830 6 C1 2.2087 -5.6825 -0.7881 C.3 1 noname 0.0291 7 C2 2.8999 2.0239 -0.3327 C.3 1 noname 0.0296 8 C3 1.2956 -4.6752 -1.5385 C.2 1 noname -0.0100 9 C4 1.7841 1.2789 -1.1432 C.2 1 noname -0.0023 10 C5 -0.7535 2.2473 -3.9459 C.3 1 noname 0.0158 11 C6 -1.7230 -4.8572 -3.9400 C.3 1 noname 0.0158 12 C7 0.5476 -2.2946 -2.0802 C.2 1 noname 0.0002 13 C8 0.6453 -0.8544 -1.9617 C.2 1 noname 0.0066 14 C9 -0.0344 1.3881 -2.8637 C.2 1 noname -0.0476 15 C10 -0.6282 -4.2885 -3.0675 C.2 1 noname -0.0477 16 C11 6.2608 -2.2746 2.3982 C.3 1 noname 0.0281 17 C12 1.2958 -3.2630 -1.3806 C.2 1 noname 0.0180 18 C13 1.5347 -0.1186 -1.1318 C.2 1 noname 0.0470 19 C14 6.4485 -2.2927 0.8397 C.2 1 noname -0.0106 20 C15 9.6344 -2.3759 -1.4782 C.3 1 noname 0.0145 21 C16 8.1660 -2.3737 -1.0250 C.2 1 noname -0.0520 22 C17 0.2784 -5.1118 -2.3889 C.2 1 noname -0.0394 23 C18 0.8581 1.9886 -1.9515 C.2 1 noname -0.0388 24 C19 5.7078 -2.4520 -1.5192 C.2 1 noname -0.0013 25 C20 -0.4254 -2.8966 -2.9059 C.2 1 noname -0.0317 26 C21 -0.1361 -0.0121 -2.7965 C.2 1 noname -0.0311 27 C22 5.3907 -2.2833 -0.1394 C.2 1 noname 0.0051 28 C23 3.1735 0.1221 -5.0116 C.3 1 noname 0.0270 29 C24 4.0149 -4.8289 -5.6733 C.3 1 noname 0.0137 30 C25 4.8144 -2.5153 -2.6323 C.2 1 noname -0.0139 31 C26 3.6049 -1.1846 -4.3614 C.2 1 noname -0.0231 32 C27 4.1360 -3.6326 -4.7442 C.2 1 noname -0.0631 33 C28 7.7851 -2.4266 0.3410 C.2 1 noname -0.0514 34 C29 7.0739 -2.4320 -1.9269 C.2 1 noname -0.0439 35 C30 4.1957 -1.3294 -3.0899 C.2 1 noname 0.0028 36 C31 1.5488 -6.0045 0.5834 C.3 1 noname -0.0560 37 C32 2.4433 -6.9846 -1.6295 C.3 1 noname -0.0560 38 C33 3.6808 -5.2163 -0.4741 C.3 1 noname -0.0560 39 C34 2.1623 2.4568 0.9677 C.3 1 noname -0.0560 40 C35 3.4562 3.2807 -1.1061 C.3 1 noname -0.0560 41 C36 4.2512 1.3173 0.1502 C.3 1 noname -0.0560 42 C37 4.7823 -3.6492 -3.4724 C.2 1 noname -0.0449 43 C38 3.5846 -2.3728 -5.1240 C.2 1 noname -0.0524 44 C39 -2.0777 2.6482 -3.1946 C.3 1 noname -0.0561 45 C40 -1.1140 -4.9892 -5.3696 C.3 1 noname -0.0561 46 C41 0.1179 3.5020 -4.5539 C.3 1 noname -0.0561 47 C42 -1.2160 1.4188 -5.2135 C.3 1 noname -0.0561 48 C43 -2.2172 -6.2676 -3.4329 C.3 1 noname -0.0561 49 C44 -2.9835 -3.9160 -3.9702 C.3 1 noname -0.0561 50 C45 6.1019 -3.7665 2.8503 C.3 1 noname -0.0560 51 C46 7.4766 -1.6424 3.1865 C.3 1 noname -0.0560 52 C47 5.0350 -1.4549 2.9905 C.3 1 noname -0.0560 53 C48 10.0618 -3.8453 -1.6304 C.3 1 noname -0.0561 54 C49 10.6835 -1.6681 -0.5909 C.3 1 noname -0.0561 55 C50 9.9603 -1.6316 -2.7904 C.3 1 noname -0.0561 56 C51 4.2986 0.8655 -5.7050 C.3 1 noname -0.0560 57 C52 1.9662 -0.0112 -5.9312 C.3 1 noname -0.0560 58 C53 2.8750 1.3446 -4.1790 C.3 1 noname -0.0560 59 C54 2.6784 -5.4941 -5.3450 C.3 1 noname -0.0561 60 C55 5.1483 -5.8528 -5.5789 C.3 1 noname -0.0561 61 C56 4.0639 -4.5831 -7.1954 C.3 1 noname -0.0561 62 H1 0.9273 2.9898 -1.9836 H 1 noname 0.0629 63 H2 0.1797 -6.0945 -2.4912 H 1 noname 0.0629 64 H3 -0.7634 -0.4001 -3.4601 H 1 noname 0.0633 65 H4 -1.0911 -2.3356 -3.3860 H 1 noname 0.0633 66 H5 8.5410 -2.5943 0.9861 H 1 noname 0.0629 67 H6 7.3057 -2.4244 -2.9341 H 1 noname 0.0633 68 H7 4.8826 1.9718 0.7554 H 1 noname 0.0239 69 H8 4.8813 1.0917 -0.6919 H 1 noname 0.0239 70 H9 4.1011 0.4525 0.7814 H 1 noname 0.0239 71 H10 4.2453 3.7525 -0.5250 H 1 noname 0.0239 72 H11 2.7313 4.0736 -1.3043 H 1 noname 0.0239 73 H12 3.8927 2.9711 -2.0560 H 1 noname 0.0239 74 H13 2.8690 2.9667 1.6227 H 1 noname 0.0239 75 H14 1.3233 3.1393 0.7676 H 1 noname 0.0239 76 H15 1.7737 1.5771 1.5025 H 1 noname 0.0239 77 H16 4.3873 -6.0099 -0.1828 H 1 noname 0.0239 78 H17 4.0088 -4.7653 -1.3812 H 1 noname 0.0239 79 H18 3.1701 -7.6305 -1.1401 H 1 noname 0.0239 80 H19 1.5450 -7.5906 -1.7505 H 1 noname 0.0239 81 H20 2.8236 -6.7070 -2.6181 H 1 noname 0.0239 82 H21 2.1995 -6.6803 1.1354 H 1 noname 0.0239 83 H22 0.5753 -6.4816 0.4528 H 1 noname 0.0239 84 H23 1.4116 -5.1019 1.1902 H 1 noname 0.0239 85 H24 3.7524 -4.4888 0.3176 H 1 noname 0.0239 86 H25 5.2724 -4.4930 -3.1530 H 1 noname 0.0633 87 H26 3.1735 -2.3509 -6.0513 H 1 noname 0.0629 88 H27 -2.6746 3.2265 -3.8905 H 1 noname 0.0239 89 H28 -2.6499 1.7654 -2.8623 H 1 noname 0.0239 90 H29 -1.8342 3.2746 -2.3330 H 1 noname 0.0239 91 H30 -1.7595 2.0249 -5.9261 H 1 noname 0.0239 92 H31 -1.8166 0.5249 -5.0070 H 1 noname 0.0239 93 H32 -0.3610 1.0975 -5.7660 H 1 noname 0.0239 94 H33 -0.4469 4.0325 -5.3137 H 1 noname 0.0239 95 H34 1.0546 3.1928 -5.0169 H 1 noname 0.0239 96 H35 0.3713 4.2353 -3.7899 H 1 noname 0.0239 97 H36 -1.8661 -5.3843 -6.0454 H 1 noname 0.0239 98 H37 -0.7746 -4.0217 -5.7551 H 1 noname 0.0239 99 H38 -0.2636 -5.6752 -5.3774 H 1 noname 0.0239 100 H39 -3.7800 -4.3603 -4.5588 H 1 noname 0.0239 101 H40 -2.7916 -2.9458 -4.4374 H 1 noname 0.0239 102 H41 -3.3293 -3.7421 -2.9448 H 1 noname 0.0239 103 H42 -3.0440 -6.6241 -4.0419 H 1 noname 0.0239 104 H43 -2.5384 -6.1892 -2.3888 H 1 noname 0.0239 105 H44 -1.4533 -7.0483 -3.4952 H 1 noname 0.0239 106 H45 5.9192 -3.8326 3.9240 H 1 noname 0.0239 107 H46 5.2670 -4.2574 2.3471 H 1 noname 0.0239 108 H47 6.9977 -4.3556 2.6449 H 1 noname 0.0239 109 H48 7.2903 -1.5874 4.2665 H 1 noname 0.0239 110 H49 7.6827 -0.6321 2.8166 H 1 noname 0.0239 111 H50 8.4005 -2.2185 3.1219 H 1 noname 0.0239 112 H51 5.0262 -1.3514 4.0913 H 1 noname 0.0239 113 H52 4.0984 -1.9413 2.7514 H 1 noname 0.0239 114 H53 5.0592 -0.4466 2.5772 H 1 noname 0.0239 115 H54 11.1023 -3.8896 -1.9521 H 1 noname 0.0239 116 H55 9.4307 -4.3322 -2.3738 H 1 noname 0.0239 117 H56 9.9555 -4.3556 -0.6731 H 1 noname 0.0239 118 H57 11.6683 -1.7599 -1.0491 H 1 noname 0.0239 119 H58 10.4251 -0.6137 -0.4934 H 1 noname 0.0239 120 H59 10.6972 -2.1316 0.3956 H 1 noname 0.0239 121 H60 11.0279 -1.7091 -2.9965 H 1 noname 0.0239 122 H61 9.3986 -2.0785 -3.6107 H 1 noname 0.0239 123 H62 9.6847 -0.5818 -2.6908 H 1 noname 0.0239 124 H63 2.5855 2.1675 -4.8326 H 1 noname 0.0239 125 H64 2.0601 1.1244 -3.4894 H 1 noname 0.0239 126 H65 3.7637 1.6250 -3.6136 H 1 noname 0.0239 127 H66 1.7225 0.9632 -6.3545 H 1 noname 0.0239 128 H67 1.1146 -0.3829 -5.3613 H 1 noname 0.0239 129 H68 2.1976 -0.7093 -6.7357 H 1 noname 0.0239 130 H69 3.9108 1.7853 -6.1427 H 1 noname 0.0239 131 H70 4.7185 0.2379 -6.4910 H 1 noname 0.0239 132 H71 5.0753 1.1077 -4.9796 H 1 noname 0.0239 133 H72 3.9648 -5.5333 -7.7202 H 1 noname 0.0239 134 H73 3.2465 -3.9221 -7.4832 H 1 noname 0.0239 135 H74 5.0152 -4.1204 -7.4583 H 1 noname 0.0239 136 H75 2.5384 -6.3643 -5.9863 H 1 noname 0.0239 137 H76 1.8683 -4.7846 -5.5135 H 1 noname 0.0239 138 H77 2.6754 -5.8079 -4.3011 H 1 noname 0.0239 139 H78 4.9641 -6.6645 -6.2827 H 1 noname 0.0239 140 H79 6.0952 -5.3701 -5.8207 H 1 noname 0.0239 141 H80 5.1928 -6.2532 -4.5661 H 1 noname 0.0239 142 H81 5.2465 -0.0508 -2.2042 H 1 noname 0.2182 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 18 1 5 3 17 1 6 4 27 1 7 5 35 1 8 5 142 1 9 6 8 1 10 6 36 1 11 6 37 1 12 6 38 1 13 7 9 1 14 7 39 1 15 7 40 1 16 7 41 1 17 8 17 1 18 8 22 2 19 9 18 1 20 9 23 2 21 10 14 1 22 10 44 1 23 10 46 1 24 10 47 1 25 11 15 1 26 11 45 1 27 11 48 1 28 11 49 1 29 12 13 1 30 12 17 2 31 12 25 1 32 13 18 2 33 13 26 1 34 14 23 1 35 14 26 2 36 15 22 1 37 15 25 2 38 16 19 1 39 16 50 1 40 16 51 1 41 16 52 1 42 19 27 1 43 19 33 2 44 20 21 1 45 20 53 1 46 20 54 1 47 20 55 1 48 21 33 1 49 21 34 2 50 22 63 1 51 23 62 1 52 24 27 2 53 24 30 1 54 24 34 1 55 25 65 1 56 26 64 1 57 28 31 1 58 28 56 1 59 28 57 1 60 28 58 1 61 29 32 1 62 29 59 1 63 29 60 1 64 29 61 1 65 30 35 2 66 30 42 1 67 31 35 1 68 31 43 2 69 32 42 2 70 32 43 1 71 33 66 1 72 34 67 1 73 36 82 1 74 36 83 1 75 36 84 1 76 37 79 1 77 37 80 1 78 37 81 1 79 38 77 1 80 38 78 1 81 38 85 1 82 39 74 1 83 39 75 1 84 39 76 1 85 40 71 1 86 40 72 1 87 40 73 1 88 41 68 1 89 41 69 1 90 41 70 1 91 42 86 1 92 43 87 1 93 44 88 1 94 44 89 1 95 44 90 1 96 45 97 1 97 45 98 1 98 45 99 1 99 46 94 1 100 46 95 1 101 46 96 1 102 47 91 1 103 47 92 1 104 47 93 1 105 48 103 1 106 48 104 1 107 48 105 1 108 49 100 1 109 49 101 1 110 49 102 1 111 50 106 1 112 50 107 1 113 50 108 1 114 51 109 1 115 51 110 1 116 51 111 1 117 52 112 1 118 52 113 1 119 52 114 1 120 53 115 1 121 53 116 1 122 53 117 1 123 54 118 1 124 54 119 1 125 54 120 1 126 55 121 1 127 55 122 1 128 55 123 1 129 56 130 1 130 56 131 1 131 56 132 1 132 57 127 1 133 57 128 1 134 57 129 1 135 58 124 1 136 58 125 1 137 58 126 1 138 59 136 1 139 59 137 1 140 59 138 1 141 60 139 1 142 60 140 1 143 60 141 1 144 61 133 1 145 61 134 1 146 61 135 1 @SUBSTRUCTURE 1 noname 1