@MOLECULE 86278288 134 133 1 SMALL USER_CHARGES @ATOM 1 P1 2.2926 2.5732 -2.0401 P 1 noname 0.0197 2 O1 -0.6071 -0.6793 -1.7775 O.3 1 noname -0.2012 3 O2 -2.0851 1.5325 0.7218 O.3 1 noname -0.2051 4 O3 -0.7635 -2.6979 -2.6078 O.2 1 noname -0.2537 5 O4 -3.0246 2.7816 2.3019 O.2 1 noname -0.2540 6 O5 1.4801 1.2635 -1.6801 O.3 1 noname -0.1516 7 O6 3.7438 2.0799 -2.4697 O.3 1 noname -0.1526 8 O7 1.6341 3.2766 -3.3125 O.3 1 noname -0.1636 9 O8 2.3830 3.4714 -0.8847 O.2 1 noname -0.1953 10 O9 8.5662 4.5373 -4.8213 O.3 1 noname -0.1994 11 O10 8.6604 2.6964 -3.5272 O.2 1 noname -0.2532 12 O11 11.0532 4.8272 -7.4735 O.3 1 noname -0.3821 13 N1 6.7323 3.8429 -3.5636 N.3 1 noname -0.0366 14 C1 -1.1626 -4.5907 6.9464 C.3 1 noname -0.0533 15 C2 -1.3174 -4.0294 8.3613 C.3 1 noname -0.0533 16 C3 -10.6665 3.7598 -2.9389 C.3 1 noname -0.0533 17 C4 -11.3376 4.9082 -3.6950 C.3 1 noname -0.0533 18 C5 -1.1765 -3.4408 5.9373 C.3 1 noname -0.0533 19 C6 -1.3034 -5.1793 9.3705 C.3 1 noname -0.0533 20 C7 -9.3129 4.2265 -2.3995 C.3 1 noname -0.0533 21 C8 -12.6911 4.4415 -4.2344 C.3 1 noname -0.0533 22 C9 -1.0217 -4.0020 4.5224 C.3 1 noname -0.0533 23 C10 -1.4582 -4.6181 10.7854 C.3 1 noname -0.0533 24 C11 -8.6418 3.0781 -1.6434 C.3 1 noname -0.0533 25 C12 -13.3622 5.5899 -4.9905 C.3 1 noname -0.0533 26 C13 -1.0357 -2.8521 3.5132 C.3 1 noname -0.0533 27 C14 -1.4442 -5.7680 11.7946 C.3 1 noname -0.0533 28 C15 -14.7158 5.1233 -5.5299 C.3 1 noname -0.0533 29 C16 -7.2882 3.5447 -1.1040 C.3 1 noname -0.0533 30 C17 -0.8809 -3.4134 2.0983 C.3 1 noname -0.0528 31 C18 -1.5990 -5.2068 13.2094 C.3 1 noname -0.0533 32 C19 -15.3869 6.2717 -6.2860 C.3 1 noname -0.0533 33 C20 -6.6171 2.3963 -0.3479 C.3 1 noname -0.0528 34 C21 -0.8949 -2.2635 1.0892 C.3 1 noname -0.0439 35 C22 -1.5850 -6.3567 14.2186 C.3 1 noname -0.0535 36 C23 -16.7405 5.8050 -6.8254 C.3 1 noname -0.0535 37 C24 -5.2635 2.8630 0.1915 C.3 1 noname -0.0439 38 C25 -0.7394 -2.8270 -0.3316 C.3 1 noname 0.0337 39 C26 -1.7399 -5.7954 15.6335 C.3 1 noname -0.0561 40 C27 -17.4116 6.9534 -7.5815 C.3 1 noname -0.0561 41 C28 -4.6003 1.7017 0.9481 C.3 1 noname 0.0337 42 C29 -1.7259 -6.9453 16.6427 C.3 1 noname -0.0654 43 C30 -18.7652 6.4868 -8.1208 C.3 1 noname -0.0654 44 C31 -0.7097 -2.0145 -1.5555 C.2 1 noname 0.1422 45 C32 -3.2080 2.0181 1.3282 C.2 1 noname 0.1407 46 C33 -0.5761 0.3978 -0.8611 C.3 1 noname 0.1155 47 C34 -1.9987 0.8252 -0.5238 C.3 1 noname 0.0856 48 C35 0.1054 1.5901 -1.4968 C.3 1 noname 0.0916 49 C36 4.5435 3.2024 -2.8114 C.3 1 noname 0.0755 50 C37 5.9383 2.7283 -3.2243 C.3 1 noname 0.0295 51 C38 8.0007 3.6668 -3.9582 C.2 1 noname 0.0481 52 C39 9.5756 4.0949 -5.7168 C.3 1 noname 0.0811 53 C40 10.0438 5.2696 -6.5780 C.3 1 noname 0.0704 54 C41 11.4878 5.9174 -8.2729 C.3 1 noname 0.0357 55 H1 -1.9869 -5.2712 6.7333 H 1 noname 0.0266 56 H2 -0.2179 -5.1292 6.8705 H 1 noname 0.0266 57 H3 -2.2620 -3.4909 8.4372 H 1 noname 0.0266 58 H4 -0.4930 -3.3489 8.5745 H 1 noname 0.0266 59 H5 -11.3016 3.4512 -2.1086 H 1 noname 0.0266 60 H6 -10.5175 2.9178 -3.6148 H 1 noname 0.0266 61 H7 -11.4865 5.7502 -3.0190 H 1 noname 0.0266 62 H8 -10.7024 5.2168 -4.5253 H 1 noname 0.0266 63 H9 -2.1212 -2.9022 6.0132 H 1 noname 0.0266 64 H10 -0.3522 -2.7603 6.1504 H 1 noname 0.0266 65 H11 -2.1277 -5.8599 9.1573 H 1 noname 0.0266 66 H12 -0.3588 -5.7179 9.2946 H 1 noname 0.0266 67 H13 -9.4619 5.0685 -1.7235 H 1 noname 0.0266 68 H14 -8.6777 4.5350 -3.2298 H 1 noname 0.0266 69 H15 -13.3263 4.1330 -3.4041 H 1 noname 0.0266 70 H16 -12.5422 3.5995 -4.9103 H 1 noname 0.0266 71 H17 -1.8461 -4.6825 4.3092 H 1 noname 0.0266 72 H18 -0.0771 -4.5406 4.4465 H 1 noname 0.0266 73 H19 -2.4028 -4.0795 10.8613 H 1 noname 0.0266 74 H20 -0.6338 -3.9376 10.9985 H 1 noname 0.0266 75 H21 -9.2770 2.7695 -0.8131 H 1 noname 0.0266 76 H22 -8.4928 2.2360 -2.3193 H 1 noname 0.0266 77 H23 -13.5112 6.4320 -4.3145 H 1 noname 0.0266 78 H24 -12.7271 5.8985 -5.8208 H 1 noname 0.0266 79 H25 -1.9803 -2.3136 3.5891 H 1 noname 0.0266 80 H26 -0.2114 -2.1716 3.7264 H 1 noname 0.0266 81 H27 -2.2686 -6.4485 11.5814 H 1 noname 0.0266 82 H28 -0.4996 -6.3066 11.7186 H 1 noname 0.0266 83 H29 -7.4372 4.3868 -0.4281 H 1 noname 0.0266 84 H30 -6.6530 3.8533 -1.9343 H 1 noname 0.0266 85 H31 -15.3510 4.8147 -4.6995 H 1 noname 0.0266 86 H32 -14.5669 4.2812 -6.2058 H 1 noname 0.0266 87 H33 -1.7053 -4.0939 1.8852 H 1 noname 0.0267 88 H34 0.0637 -3.9519 2.0224 H 1 noname 0.0267 89 H35 -2.5437 -4.6682 13.2854 H 1 noname 0.0266 90 H36 -0.7747 -4.5262 13.4226 H 1 noname 0.0266 91 H37 -15.5359 7.1137 -5.6100 H 1 noname 0.0266 92 H38 -14.7517 6.5803 -7.1163 H 1 noname 0.0266 93 H39 -7.2523 2.0877 0.4824 H 1 noname 0.0267 94 H40 -6.4681 1.5543 -1.0238 H 1 noname 0.0267 95 H41 -1.8395 -1.7249 1.1651 H 1 noname 0.0272 96 H42 -0.0705 -1.5829 1.3023 H 1 noname 0.0272 97 H43 -2.4094 -7.0372 14.0055 H 1 noname 0.0266 98 H44 -0.6404 -6.8952 14.1427 H 1 noname 0.0266 99 H45 -17.3757 5.4964 -5.9950 H 1 noname 0.0266 100 H46 -16.5915 4.9630 -7.5013 H 1 noname 0.0266 101 H47 -5.4130 3.7015 0.8717 H 1 noname 0.0272 102 H48 -4.6060 3.1897 -0.6141 H 1 noname 0.0272 103 H49 -1.4246 -3.6638 -0.4676 H 1 noname 0.0372 104 H50 0.2163 -3.3509 -0.3471 H 1 noname 0.0372 105 H51 -2.6845 -5.2569 15.7094 H 1 noname 0.0264 106 H52 -0.9155 -5.1149 15.8467 H 1 noname 0.0264 107 H53 -17.5606 7.7955 -6.9055 H 1 noname 0.0264 108 H54 -16.7764 7.2620 -8.4118 H 1 noname 0.0264 109 H55 -5.1786 1.4741 1.8435 H 1 noname 0.0372 110 H56 -4.5574 0.8812 0.2318 H 1 noname 0.0372 111 H57 -1.8362 -6.5455 17.6507 H 1 noname 0.0230 112 H58 -2.5502 -7.6258 16.4295 H 1 noname 0.0230 113 H59 -0.7813 -7.4839 16.5668 H 1 noname 0.0230 114 H60 -19.2433 7.3049 -8.6595 H 1 noname 0.0230 115 H61 -19.4004 6.1782 -7.2905 H 1 noname 0.0230 116 H62 -18.6162 5.6447 -8.7968 H 1 noname 0.0230 117 H63 -0.0007 0.0860 0.0091 H 1 noname 0.0659 118 H64 -2.6432 -0.0531 -0.4884 H 1 noname 0.0601 119 H65 -2.4076 1.4347 -1.3296 H 1 noname 0.0601 120 H66 -0.3514 1.7962 -2.4648 H 1 noname 0.0605 121 H67 0.0485 2.4741 -0.8616 H 1 noname 0.0605 122 H68 4.0818 3.7385 -3.6406 H 1 noname 0.0590 123 H69 4.6253 3.8659 -1.9504 H 1 noname 0.0590 124 H70 5.8565 2.0649 -4.0852 H 1 noname 0.0458 125 H71 6.4000 2.1922 -2.3951 H 1 noname 0.0458 126 H72 6.3604 4.7373 -3.5113 H 1 noname 0.1335 127 H73 9.1736 3.3112 -6.3588 H 1 noname 0.0597 128 H74 10.4188 3.7023 -5.1485 H 1 noname 0.0597 129 H75 9.2006 5.6623 -7.1463 H 1 noname 0.0590 130 H76 10.4458 6.0534 -5.9360 H 1 noname 0.0590 131 H77 12.2626 5.5779 -8.9602 H 1 noname 0.0529 132 H78 10.6446 6.3101 -8.8412 H 1 noname 0.0529 133 H79 11.8897 6.7012 -7.6308 H 1 noname 0.0529 134 H80 1.6551 2.6600 -4.0739 H 1 noname 0.2283 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 1 9 2 5 2 44 1 6 46 2 1 7 3 45 1 8 3 47 1 9 4 44 2 10 5 45 2 11 6 48 1 12 7 49 1 13 8 134 1 14 10 51 1 15 10 52 1 16 11 51 2 17 12 53 1 18 12 54 1 19 13 50 1 20 13 51 1 21 13 126 1 22 14 15 1 23 14 18 1 24 14 55 1 25 14 56 1 26 15 19 1 27 15 57 1 28 15 58 1 29 16 17 1 30 16 20 1 31 16 59 1 32 16 60 1 33 17 21 1 34 17 61 1 35 17 62 1 36 18 22 1 37 18 63 1 38 18 64 1 39 19 23 1 40 19 65 1 41 19 66 1 42 20 24 1 43 20 67 1 44 20 68 1 45 21 25 1 46 21 69 1 47 21 70 1 48 22 26 1 49 22 71 1 50 22 72 1 51 23 27 1 52 23 73 1 53 23 74 1 54 24 29 1 55 24 75 1 56 24 76 1 57 25 28 1 58 25 77 1 59 25 78 1 60 26 30 1 61 26 79 1 62 26 80 1 63 27 31 1 64 27 81 1 65 27 82 1 66 28 32 1 67 28 85 1 68 28 86 1 69 29 33 1 70 29 83 1 71 29 84 1 72 30 34 1 73 30 87 1 74 30 88 1 75 31 35 1 76 31 89 1 77 31 90 1 78 32 36 1 79 32 91 1 80 32 92 1 81 33 37 1 82 33 93 1 83 33 94 1 84 34 38 1 85 34 95 1 86 34 96 1 87 35 39 1 88 35 97 1 89 35 98 1 90 36 40 1 91 36 99 1 92 36 100 1 93 37 41 1 94 37 101 1 95 37 102 1 96 38 44 1 97 38 103 1 98 38 104 1 99 39 42 1 100 39 105 1 101 39 106 1 102 40 43 1 103 40 107 1 104 40 108 1 105 41 45 1 106 41 109 1 107 41 110 1 108 42 111 1 109 42 112 1 110 42 113 1 111 43 114 1 112 43 115 1 113 43 116 1 114 46 47 1 115 46 48 1 116 46 117 1 117 47 118 1 118 47 119 1 119 48 120 1 120 48 121 1 121 49 50 1 122 49 122 1 123 49 123 1 124 50 124 1 125 50 125 1 126 52 53 1 127 52 127 1 128 52 128 1 129 53 129 1 130 53 130 1 131 54 131 1 132 54 132 1 133 54 133 1 @SUBSTRUCTURE 1 noname 1