@MOLECULE 76968761 136 135 1 SMALL USER_CHARGES @ATOM 1 P1 2.5408 4.2258 -1.6164 P 1 noname 0.0199 2 O1 -0.6666 1.9180 0.2879 O.3 1 noname -0.2011 3 O2 -1.9956 5.3937 0.7290 O.3 1 noname -0.2050 4 O3 1.5896 3.4044 -0.6474 O.3 1 noname -0.1516 5 O4 3.9503 3.5211 -1.5300 O.3 1 noname -0.1520 6 O5 -0.9696 -0.2571 0.5561 O.2 1 noname -0.2536 7 O6 -2.7937 7.4843 0.8180 O.2 1 noname -0.2539 8 O7 1.9893 4.1205 -3.1014 O.3 1 noname -0.1636 9 O8 2.6185 5.6242 -1.1768 O.2 1 noname -0.1952 10 O9 7.1242 1.1274 -2.9899 O.3 1 noname -0.2134 11 O10 4.9447 1.4025 -3.1895 O.2 1 noname -0.2488 12 N1 7.1596 4.0045 -3.1509 N.3 1 noname -0.3175 13 C1 -0.6098 3.3711 0.3456 C.3 1 noname 0.1155 14 C2 -1.9525 4.1042 0.1070 C.3 1 noname 0.0856 15 C3 0.2644 3.8799 -0.8041 C.3 1 noname 0.0916 16 C4 -1.0882 0.7655 2.6098 C.3 1 noname 0.0371 17 C5 -0.9158 0.8541 1.1364 C.2 1 noname 0.1423 18 C6 -1.1654 2.0470 3.4565 C.3 1 noname -0.0257 19 C7 -4.4659 5.8181 0.5724 C.3 1 noname 0.0371 20 C8 -3.0500 6.2602 0.6614 C.2 1 noname 0.1408 21 C9 -5.1112 6.3889 -0.6585 C.3 1 noname -0.0257 22 C10 -1.4209 1.8769 4.8841 C.2 1 noname -0.0866 23 C11 4.9001 4.1429 -2.3967 C.3 1 noname 0.0872 24 C12 6.1799 3.2955 -2.3350 C.3 1 noname 0.1159 25 C13 -6.4949 5.9857 -0.8381 C.2 1 noname -0.0866 26 C14 -1.5340 2.8671 5.7939 C.2 1 noname -0.0857 27 C15 -1.3744 4.2908 5.5735 C.3 1 noname -0.0169 28 C16 -7.1884 6.3282 -1.9320 C.2 1 noname -0.0857 29 C17 -6.6341 7.1086 -3.0288 C.3 1 noname -0.0169 30 C18 6.0394 1.9108 -2.8548 C.2 1 noname 0.1449 31 C19 -2.5673 5.0589 5.8898 C.2 1 noname -0.0844 32 C20 -7.2102 8.4186 -3.2133 C.2 1 noname -0.0844 33 C21 -3.2982 5.8050 5.0488 C.2 1 noname -0.0844 34 C22 -3.3074 5.6583 3.6228 C.3 1 noname -0.0169 35 C23 -6.7144 9.3076 -4.0928 C.2 1 noname -0.0844 36 C24 -5.5438 9.1301 -4.9638 C.3 1 noname -0.0169 37 C25 -3.8685 4.4054 3.1363 C.2 1 noname -0.0844 38 C26 -4.4650 10.0384 -4.5677 C.2 1 noname -0.0844 39 C27 -5.0354 3.7714 3.4514 C.2 1 noname -0.0844 40 C28 -6.0724 4.0789 4.4904 C.3 1 noname -0.0169 41 C29 -3.2702 9.7805 -3.9974 C.2 1 noname -0.0844 42 C30 -2.7647 8.4739 -3.5902 C.3 1 noname -0.0169 43 C31 -7.2822 4.6477 3.8989 C.2 1 noname -0.0844 44 C32 -1.7836 7.8560 -4.4763 C.2 1 noname -0.0844 45 C33 -7.6056 5.9499 3.8021 C.2 1 noname -0.0844 46 C34 -6.8144 7.0814 4.2853 C.3 1 noname -0.0169 47 C35 -1.3684 6.5746 -4.5057 C.2 1 noname -0.0844 48 C36 -1.8754 5.4781 -3.6945 C.3 1 noname -0.0169 49 C37 -6.2943 8.0290 3.3017 C.2 1 noname -0.0844 50 C38 -2.6057 4.4314 -4.4289 C.2 1 noname -0.0844 51 C39 -5.3952 9.0290 3.4559 C.2 1 noname -0.0844 52 C40 -4.6801 9.4162 4.6750 C.3 1 noname -0.0169 53 C41 -3.4415 3.5037 -3.9152 C.2 1 noname -0.0844 54 C42 -3.8414 3.4297 -2.5277 C.3 1 noname -0.0169 55 C43 -3.2214 9.2193 4.6809 C.2 1 noname -0.0860 56 C44 -5.0021 2.7226 -2.0255 C.2 1 noname -0.0860 57 C45 -2.3738 9.2447 5.7328 C.2 1 noname -0.0871 58 C46 -2.7211 9.4384 7.1274 C.3 1 noname -0.0379 59 C47 -4.9781 1.6500 -1.2106 C.2 1 noname -0.0871 60 C48 -3.8127 0.9118 -0.7521 C.3 1 noname -0.0379 61 C49 -2.5480 8.1676 7.9781 C.3 1 noname -0.0619 62 C50 -3.0063 0.1844 -1.8464 C.3 1 noname -0.0619 63 H1 -0.1397 3.7080 1.2723 H 1 noname 0.0659 64 H2 -2.7491 3.4320 0.3391 H 1 noname 0.0601 65 H3 -2.1181 4.3573 -0.9365 H 1 noname 0.0601 66 H4 -0.1452 3.5219 -1.7521 H 1 noname 0.0605 67 H5 0.2146 4.9771 -0.7829 H 1 noname 0.0605 68 H6 -2.0258 0.2343 2.7780 H 1 noname 0.0375 69 H7 -0.2819 0.1354 2.9893 H 1 noname 0.0375 70 H8 -2.0087 2.5693 3.0495 H 1 noname 0.0315 71 H9 -0.2645 2.6268 3.3139 H 1 noname 0.0315 72 H10 -5.0509 6.1723 1.4165 H 1 noname 0.0375 73 H11 -4.5663 4.7322 0.5147 H 1 noname 0.0375 74 H12 -5.0589 7.4797 -0.5979 H 1 noname 0.0315 75 H13 -4.5091 6.0408 -1.5003 H 1 noname 0.0315 76 H14 -1.5490 0.9530 5.2360 H 1 noname 0.0572 77 H15 4.5577 4.1739 -3.4387 H 1 noname 0.0599 78 H16 5.1193 5.1641 -2.0578 H 1 noname 0.0599 79 H17 6.5299 3.2680 -1.2972 H 1 noname 0.0596 80 H18 -6.9532 5.4335 -0.1460 H 1 noname 0.0572 81 H19 -1.7458 2.5952 6.7298 H 1 noname 0.0575 82 H20 -1.0328 4.4936 4.5613 H 1 noname 0.0353 83 H21 -0.5824 4.6728 6.2229 H 1 noname 0.0353 84 H22 -8.1259 6.0027 -2.0096 H 1 noname 0.0575 85 H23 -6.7101 6.5113 -3.9352 H 1 noname 0.0353 86 H24 -5.5787 7.3179 -2.8865 H 1 noname 0.0353 87 H25 -2.8587 5.1051 6.8260 H 1 noname 0.0575 88 H26 8.0131 3.4512 -3.1207 H 1 noname 0.1192 89 H27 6.7955 3.9658 -4.1057 H 1 noname 0.1192 90 H28 -7.9774 8.6990 -2.6387 H 1 noname 0.0575 91 H29 -3.9517 6.4660 5.4165 H 1 noname 0.0575 92 H30 -3.8922 6.4731 3.1991 H 1 noname 0.0353 93 H31 -2.3086 5.8547 3.2273 H 1 noname 0.0353 94 H32 -7.1805 10.1859 -4.1294 H 1 noname 0.0575 95 H33 -5.8653 9.3781 -5.9819 H 1 noname 0.0353 96 H34 -5.1741 8.1022 -5.0110 H 1 noname 0.0353 97 H35 -3.3640 4.0124 2.4058 H 1 noname 0.0575 98 H36 6.9992 0.1997 -3.2651 H 1 noname 0.2213 99 H37 -4.6395 10.9957 -4.7564 H 1 noname 0.0575 100 H38 -5.1898 2.9426 2.9115 H 1 noname 0.0575 101 H39 -6.2655 3.1996 5.1140 H 1 noname 0.0353 102 H40 -5.6361 4.7975 5.1662 H 1 noname 0.0353 103 H41 -2.6798 10.5678 -3.8100 H 1 noname 0.0575 104 H42 -3.6011 7.7909 -3.4418 H 1 noname 0.0353 105 H43 -2.2408 8.5566 -2.6380 H 1 noname 0.0353 106 H44 -7.9273 3.9933 3.4969 H 1 noname 0.0575 107 H45 -1.3827 8.4520 -5.1562 H 1 noname 0.0575 108 H46 -8.5011 6.1436 3.4121 H 1 noname 0.0575 109 H47 -7.3785 7.6207 5.0463 H 1 noname 0.0353 110 H48 -5.9187 6.7065 4.7804 H 1 noname 0.0353 111 H49 -0.6554 6.3507 -5.1647 H 1 noname 0.0575 112 H50 -2.5094 5.8754 -2.9019 H 1 noname 0.0353 113 H51 -1.0516 4.9444 -3.2204 H 1 noname 0.0353 114 H52 -6.6367 7.9186 2.3805 H 1 noname 0.0575 115 H53 -2.4640 4.3915 -5.4144 H 1 noname 0.0575 116 H54 -5.1797 9.5686 2.6375 H 1 noname 0.0575 117 H55 -5.1192 8.9048 5.5317 H 1 noname 0.0353 118 H56 -4.7962 10.4863 4.8462 H 1 noname 0.0353 119 H57 -3.7965 2.8062 -4.5170 H 1 noname 0.0575 120 H58 -3.8025 4.4249 -2.0848 H 1 noname 0.0353 121 H59 -2.9797 2.9147 -2.1032 H 1 noname 0.0353 122 H60 -2.7891 9.0316 3.8063 H 1 noname 0.0575 123 H61 -5.8852 3.1062 -2.2244 H 1 noname 0.0575 124 H62 -1.3989 9.1203 5.5404 H 1 noname 0.0572 125 H63 -3.7514 9.7868 7.2002 H 1 noname 0.0307 126 H64 -2.0211 10.1558 7.5556 H 1 noname 0.0307 127 H65 -5.8522 1.3349 -0.8499 H 1 noname 0.0572 128 H66 -4.1137 0.1966 0.0134 H 1 noname 0.0307 129 H67 -3.1088 1.6403 -0.3498 H 1 noname 0.0307 130 H68 -2.8245 8.3811 9.0106 H 1 noname 0.0233 131 H69 -3.1889 7.3779 7.5861 H 1 noname 0.0233 132 H70 -1.5079 7.8439 7.9401 H 1 noname 0.0233 133 H71 -2.1611 -0.3323 -1.3919 H 1 noname 0.0233 134 H72 -3.6473 -0.5398 -2.3492 H 1 noname 0.0233 135 H73 -2.6406 0.9111 -2.5718 H 1 noname 0.0233 136 H74 1.9713 3.1803 -3.3773 H 1 noname 0.2283 @BOND 1 1 4 1 2 1 5 1 3 1 8 1 4 1 9 2 5 13 2 1 6 2 17 1 7 3 14 1 8 3 20 1 9 4 15 1 10 5 23 1 11 6 17 2 12 7 20 2 13 8 136 1 14 10 30 1 15 10 98 1 16 11 30 2 17 24 12 1 18 12 88 1 19 12 89 1 20 13 14 1 21 13 15 1 22 13 63 1 23 14 64 1 24 14 65 1 25 15 66 1 26 15 67 1 27 16 17 1 28 16 18 1 29 16 68 1 30 16 69 1 31 18 22 1 32 18 70 1 33 18 71 1 34 19 20 1 35 19 21 1 36 19 72 1 37 19 73 1 38 21 25 1 39 21 74 1 40 21 75 1 41 22 26 2 42 22 76 1 43 23 24 1 44 23 77 1 45 23 78 1 46 24 30 1 47 24 79 1 48 25 28 2 49 25 80 1 50 26 27 1 51 26 81 1 52 27 31 1 53 27 82 1 54 27 83 1 55 28 29 1 56 28 84 1 57 29 32 1 58 29 85 1 59 29 86 1 60 31 33 2 61 31 87 1 62 32 35 2 63 32 90 1 64 33 34 1 65 33 91 1 66 34 37 1 67 34 92 1 68 34 93 1 69 35 36 1 70 35 94 1 71 36 38 1 72 36 95 1 73 36 96 1 74 37 39 2 75 37 97 1 76 38 41 2 77 38 99 1 78 39 40 1 79 39 100 1 80 40 43 1 81 40 101 1 82 40 102 1 83 41 42 1 84 41 103 1 85 42 44 1 86 42 104 1 87 42 105 1 88 43 45 2 89 43 106 1 90 44 47 2 91 44 107 1 92 45 46 1 93 45 108 1 94 46 49 1 95 46 109 1 96 46 110 1 97 47 48 1 98 47 111 1 99 48 50 1 100 48 112 1 101 48 113 1 102 49 51 2 103 49 114 1 104 50 53 2 105 50 115 1 106 51 52 1 107 51 116 1 108 52 55 1 109 52 117 1 110 52 118 1 111 53 54 1 112 53 119 1 113 54 56 1 114 54 120 1 115 54 121 1 116 55 57 2 117 55 122 1 118 56 59 2 119 56 123 1 120 57 58 1 121 57 124 1 122 58 61 1 123 58 125 1 124 58 126 1 125 59 60 1 126 59 127 1 127 60 62 1 128 60 128 1 129 60 129 1 130 61 130 1 131 61 131 1 132 61 132 1 133 62 133 1 134 62 134 1 135 62 135 1 @SUBSTRUCTURE 1 noname 1