@MOLECULE 70179250 126 129 1 SMALL USER_CHARGES @ATOM 1 O1 1.3860 0.0851 2.2395 O.3 1 noname -0.3886 2 O2 -3.5428 0.4488 -2.7357 O.3 1 noname -0.2045 3 O3 -5.4373 0.0838 -3.8976 O.2 1 noname -0.2539 4 C1 4.6799 -0.8035 -1.1401 C.3 1 noname -0.0262 5 C2 3.4412 -1.0760 -0.1859 C.3 1 noname -0.0298 6 C3 2.3605 0.0927 -0.0825 C.3 1 noname -0.0046 7 C4 1.8506 0.3061 -1.5757 C.3 1 noname -0.0263 8 C5 5.1508 -2.2976 -1.2505 C.3 1 noname -0.0331 9 C6 4.2327 -0.2643 -2.5326 C.3 1 noname -0.0470 10 C7 0.4875 1.1014 -1.7468 C.3 1 noname -0.0081 11 C8 3.9861 -1.9949 0.9325 C.3 1 noname -0.0492 12 C9 3.0742 0.7534 -2.4875 C.3 1 noname -0.0487 13 C10 5.0573 -2.8620 0.1880 C.3 1 noname -0.0493 14 C11 1.1818 -0.2831 0.8764 C.3 1 noname 0.0759 15 C12 6.4293 -2.7043 -1.9811 C.3 1 noname -0.0409 16 C13 5.6863 0.2512 -0.5158 C.3 1 noname -0.0591 17 C14 -0.4942 0.6692 -0.7003 C.2 1 noname -0.0604 18 C15 -0.1276 0.9957 -3.2113 C.3 1 noname -0.0413 19 C16 -0.1403 0.0968 0.4617 C.2 1 noname -0.0584 20 C17 0.7010 2.6295 -1.5943 C.3 1 noname -0.0556 21 C18 -1.9513 0.6910 -0.9024 C.3 1 noname -0.0042 22 C19 -1.2482 -0.0726 -3.3886 C.3 1 noname -0.0249 23 C20 6.3383 -2.2739 -3.4465 C.3 1 noname -0.0504 24 C21 -2.3111 -0.0497 -2.2347 C.3 1 noname 0.0710 25 C22 7.6312 -2.0234 -1.3232 C.3 1 noname -0.0622 26 C23 7.6188 -2.6813 -4.1781 C.3 1 noname -0.0528 27 C24 7.5278 -2.2509 -5.6435 C.3 1 noname -0.0509 28 C25 8.8082 -2.6583 -6.3752 C.3 1 noname -0.0471 29 C26 -4.3531 -0.3550 -3.4566 C.2 1 noname 0.1410 30 C27 -3.9631 -1.7368 -3.7214 C.3 1 noname 0.0337 31 C28 8.7172 -2.2279 -7.8406 C.3 1 noname -0.0628 32 C29 10.0101 -1.9774 -5.7174 C.3 1 noname -0.0628 33 C30 -3.8645 -1.9585 -5.2320 C.3 1 noname -0.0439 34 C31 -3.4558 -3.4065 -5.5094 C.3 1 noname -0.0528 35 C32 -3.3573 -3.6282 -7.0201 C.3 1 noname -0.0533 36 C33 -2.9485 -5.0762 -7.2975 C.3 1 noname -0.0530 37 C34 -2.8500 -5.2979 -8.8082 C.3 1 noname -0.0498 38 C35 -2.4413 -6.7459 -9.0856 C.3 1 noname -0.0350 39 C36 -2.3492 -6.9531 -10.4975 C.2 1 noname -0.0885 40 C37 -2.0062 -8.1467 -10.9735 C.2 1 noname -0.0885 41 C38 -1.7295 -9.2228 -10.0734 C.3 1 noname -0.0350 42 C39 -0.2933 -9.7067 -10.2831 C.3 1 noname -0.0498 43 C40 0.0028 -10.8581 -9.3201 C.3 1 noname -0.0530 44 C41 1.4390 -11.3419 -9.5297 C.3 1 noname -0.0533 45 C42 1.7350 -12.4934 -8.5667 C.3 1 noname -0.0533 46 C43 3.1713 -12.9772 -8.7764 C.3 1 noname -0.0535 47 C44 3.4673 -14.1286 -7.8133 C.3 1 noname -0.0561 48 C45 4.9036 -14.6124 -8.0230 C.3 1 noname -0.0654 49 H1 2.8313 -1.8588 -0.6492 H 1 noname 0.0312 50 H2 2.8045 1.0223 0.3072 H 1 noname 0.0338 51 H3 1.5506 -0.6792 -1.9258 H 1 noname 0.0315 52 H4 4.3928 -2.8357 -1.8435 H 1 noname 0.0311 53 H5 3.9567 -1.1008 -3.1746 H 1 noname 0.0272 54 H6 5.0879 0.1840 -3.0382 H 1 noname 0.0272 55 H7 3.1855 -2.6393 1.2956 H 1 noname 0.0270 56 H8 4.4708 -1.3916 1.7001 H 1 noname 0.0270 57 H9 2.7209 0.9468 -3.5003 H 1 noname 0.0270 58 H10 3.4348 1.6946 -2.0725 H 1 noname 0.0270 59 H11 4.7231 -3.8988 0.1504 H 1 noname 0.0270 60 H12 6.0205 -2.7277 0.6803 H 1 noname 0.0270 61 H13 1.0550 -1.3579 0.8783 H 1 noname 0.0648 62 H14 6.5501 -3.7863 -1.9270 H 1 noname 0.0303 63 H15 6.5192 0.4083 -1.2012 H 1 noname 0.0236 64 H16 5.1675 1.1957 -0.3520 H 1 noname 0.0236 65 H17 6.0640 -0.1255 0.4347 H 1 noname 0.0236 66 H18 -0.5040 1.9714 -3.5186 H 1 noname 0.0276 67 H19 0.6742 0.7927 -3.9212 H 1 noname 0.0276 68 H20 -0.8717 -0.0836 1.1040 H 1 noname 0.0602 69 H21 -0.2522 3.1436 -1.7172 H 1 noname 0.0239 70 H22 1.1041 2.8430 -0.6043 H 1 noname 0.0239 71 H23 1.4014 2.9761 -2.3542 H 1 noname 0.0239 72 H24 -2.4416 0.1930 -0.0660 H 1 noname 0.0339 73 H25 -2.2519 1.7286 -1.0477 H 1 noname 0.0339 74 H26 -1.7473 0.0798 -4.3455 H 1 noname 0.0293 75 H27 -0.7589 -1.0454 -3.3394 H 1 noname 0.0293 76 H28 5.4821 -2.7590 -3.9151 H 1 noname 0.0269 77 H29 6.2175 -1.1920 -3.5005 H 1 noname 0.0269 78 H30 -2.4776 -1.0994 -1.9930 H 1 noname 0.0613 79 H31 8.5435 -2.3137 -1.8445 H 1 noname 0.0233 80 H32 7.5104 -0.9415 -1.3773 H 1 noname 0.0233 81 H33 7.6961 -2.3301 -0.2793 H 1 noname 0.0233 82 H34 2.1863 -0.3642 2.5829 H 1 noname 0.2108 83 H35 7.7396 -3.7633 -4.1240 H 1 noname 0.0267 84 H36 8.4750 -2.1962 -3.7095 H 1 noname 0.0267 85 H37 6.6715 -2.7360 -6.1122 H 1 noname 0.0269 86 H38 7.4070 -1.1690 -5.6976 H 1 noname 0.0269 87 H39 8.9291 -3.7403 -6.3211 H 1 noname 0.0297 88 H40 -4.7099 -2.4116 -3.3031 H 1 noname 0.0372 89 H41 -2.9952 -1.9357 -3.2611 H 1 noname 0.0372 90 H42 10.9224 -2.2677 -6.2386 H 1 noname 0.0233 91 H43 9.8893 -0.8955 -5.7714 H 1 noname 0.0233 92 H44 10.0750 -2.2840 -4.6734 H 1 noname 0.0233 93 H45 9.6295 -2.5182 -8.3618 H 1 noname 0.0233 94 H46 7.8610 -2.7130 -8.3092 H 1 noname 0.0233 95 H47 8.5964 -1.1460 -7.8947 H 1 noname 0.0233 96 H48 -4.8324 -1.7596 -5.6923 H 1 noname 0.0272 97 H49 -3.1177 -1.2836 -5.6503 H 1 noname 0.0272 98 H50 -4.2026 -4.0813 -5.0911 H 1 noname 0.0267 99 H51 -2.4880 -3.6054 -5.0491 H 1 noname 0.0267 100 H52 -4.3251 -3.4293 -7.4804 H 1 noname 0.0266 101 H53 -2.6105 -2.9533 -7.4384 H 1 noname 0.0266 102 H54 -3.6954 -5.7510 -6.8792 H 1 noname 0.0267 103 H55 -1.9807 -5.2751 -6.8372 H 1 noname 0.0267 104 H56 -3.8178 -5.0990 -9.2684 H 1 noname 0.0270 105 H57 -2.1032 -4.6230 -9.2264 H 1 noname 0.0270 106 H58 -3.1881 -7.4207 -8.6673 H 1 noname 0.0309 107 H59 -1.4734 -6.9448 -8.6253 H 1 noname 0.0309 108 H60 -2.5407 -6.2080 -11.1206 H 1 noname 0.0572 109 H61 -1.9425 -8.2901 -11.9510 H 1 noname 0.0572 110 H62 -2.4209 -10.0435 -10.2648 H 1 noname 0.0309 111 H63 -1.8504 -8.8779 -9.0465 H 1 noname 0.0309 112 H64 -0.1724 -10.0516 -11.3100 H 1 noname 0.0270 113 H65 0.3981 -8.8860 -10.0917 H 1 noname 0.0270 114 H66 -0.6887 -11.6787 -9.5114 H 1 noname 0.0267 115 H67 -0.1182 -10.5131 -8.2932 H 1 noname 0.0267 116 H68 1.5599 -11.6869 -10.5566 H 1 noname 0.0266 117 H69 2.1304 -10.5213 -9.3384 H 1 noname 0.0266 118 H70 1.0436 -13.3140 -8.7581 H 1 noname 0.0266 119 H71 1.6141 -12.1484 -7.5398 H 1 noname 0.0266 120 H72 3.2922 -13.3222 -9.8033 H 1 noname 0.0266 121 H73 3.8627 -12.1565 -8.5850 H 1 noname 0.0266 122 H74 2.7759 -14.9492 -8.0047 H 1 noname 0.0264 123 H75 3.3464 -13.7836 -6.7865 H 1 noname 0.0264 124 H76 5.1145 -15.4327 -7.3370 H 1 noname 0.0230 125 H77 5.0245 -14.9574 -9.0499 H 1 noname 0.0230 126 H78 5.5950 -13.7918 -7.8317 H 1 noname 0.0230 @BOND 1 14 1 1 2 1 82 1 3 24 2 1 4 2 29 1 5 3 29 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 16 1 10 5 6 1 11 5 11 1 12 5 49 1 13 6 7 1 14 6 14 1 15 6 50 1 16 7 10 1 17 7 12 1 18 7 51 1 19 8 13 1 20 8 15 1 21 8 52 1 22 9 12 1 23 9 53 1 24 9 54 1 25 10 17 1 26 10 18 1 27 10 20 1 28 11 13 1 29 11 55 1 30 11 56 1 31 12 57 1 32 12 58 1 33 13 59 1 34 13 60 1 35 14 19 1 36 14 61 1 37 15 23 1 38 15 25 1 39 15 62 1 40 16 63 1 41 16 64 1 42 16 65 1 43 17 19 2 44 17 21 1 45 18 22 1 46 18 66 1 47 18 67 1 48 19 68 1 49 20 69 1 50 20 70 1 51 20 71 1 52 21 24 1 53 21 72 1 54 21 73 1 55 22 24 1 56 22 74 1 57 22 75 1 58 23 26 1 59 23 76 1 60 23 77 1 61 24 78 1 62 25 79 1 63 25 80 1 64 25 81 1 65 26 27 1 66 26 83 1 67 26 84 1 68 27 28 1 69 27 85 1 70 27 86 1 71 28 31 1 72 28 32 1 73 28 87 1 74 29 30 1 75 30 33 1 76 30 88 1 77 30 89 1 78 31 93 1 79 31 94 1 80 31 95 1 81 32 90 1 82 32 91 1 83 32 92 1 84 33 34 1 85 33 96 1 86 33 97 1 87 34 35 1 88 34 98 1 89 34 99 1 90 35 36 1 91 35 100 1 92 35 101 1 93 36 37 1 94 36 102 1 95 36 103 1 96 37 38 1 97 37 104 1 98 37 105 1 99 38 39 1 100 38 106 1 101 38 107 1 102 39 40 2 103 39 108 1 104 40 41 1 105 40 109 1 106 41 42 1 107 41 110 1 108 41 111 1 109 42 43 1 110 42 112 1 111 42 113 1 112 43 44 1 113 43 114 1 114 43 115 1 115 44 45 1 116 44 116 1 117 44 117 1 118 45 46 1 119 45 118 1 120 45 119 1 121 46 47 1 122 46 120 1 123 46 121 1 124 47 48 1 125 47 122 1 126 47 123 1 127 48 124 1 128 48 125 1 129 48 126 1 @SUBSTRUCTURE 1 noname 1