@MOLECULE 71587642 162 161 1 SMALL USER_CHARGES @ATOM 1 F1 -3.9420 10.3058 -6.1338 F 1 noname -0.1995 2 F2 -2.6008 8.5850 -5.6314 F 1 noname -0.1995 3 F3 -4.7163 7.2941 -4.4058 F 1 noname -0.1925 4 F4 -6.0575 9.0149 -4.9083 F 1 noname -0.1925 5 F5 -3.9904 7.0833 -7.0653 F 1 noname -0.1921 6 F6 -5.3316 8.8041 -7.5677 F 1 noname -0.1921 7 F7 -7.4471 7.5131 -6.3422 F 1 noname -0.1889 8 F8 -6.1059 5.7923 -5.8397 F 1 noname -0.1889 9 F9 -7.5851 5.4224 -8.1460 F 1 noname -0.1647 10 F10 -5.3800 5.5815 -8.4991 F 1 noname -0.1647 11 F11 -6.7212 7.3023 -9.0016 F 1 noname -0.1647 12 O1 2.1694 14.1406 0.6851 O.3 1 noname -0.1974 13 O2 3.1545 11.0528 -2.4090 O.3 1 noname -0.2061 14 O3 0.0070 14.5160 -1.2071 O.3 1 noname -0.3782 15 O4 0.7477 12.5148 1.3237 O.2 1 noname -0.2419 16 O5 1.7781 10.9411 -0.6298 O.2 1 noname -0.2531 17 O6 -2.1651 11.2913 -2.5142 O.3 1 noname -0.2061 18 O7 -0.7434 12.9171 -3.1528 O.2 1 noname -0.2531 19 C1 4.5336 13.7790 0.9773 C.3 1 noname -0.0172 20 C2 5.0982 9.7337 -2.9454 C.3 1 noname -0.0172 21 C3 5.5995 13.4196 2.0145 C.3 1 noname -0.0482 22 C4 4.8411 15.1564 0.3864 C.3 1 noname -0.0482 23 C5 6.1467 8.7956 -2.3441 C.3 1 noname -0.0482 24 C6 5.7929 10.9583 -3.5441 C.3 1 noname -0.0482 25 C7 5.2920 12.0423 2.6055 C.3 1 noname -0.0529 26 C8 6.2161 15.1284 -0.2840 C.3 1 noname -0.0529 27 C9 5.4519 7.5709 -1.7454 C.3 1 noname -0.0529 28 C10 6.7635 10.5098 -4.6385 C.3 1 noname -0.0529 29 C11 3.1586 13.8071 1.6477 C.3 1 noname 0.0593 30 C12 4.1276 10.1822 -1.8509 C.3 1 noname 0.0592 31 C13 6.3578 11.6829 3.6427 C.3 1 noname -0.0533 32 C14 6.5004 6.6329 -1.1441 C.3 1 noname -0.0533 33 C15 6.5235 16.5057 -0.8750 C.3 1 noname -0.0533 34 C16 7.4583 11.7344 -5.2373 C.3 1 noname -0.0533 35 C17 6.0504 10.3055 4.2337 C.3 1 noname -0.0533 36 C18 5.8056 5.4082 -0.5454 C.3 1 noname -0.0533 37 C19 7.8985 16.4777 -1.5454 C.3 1 noname -0.0533 38 C20 8.4288 11.2859 -6.3317 C.3 1 noname -0.0533 39 C21 7.1162 9.9461 5.2709 C.3 1 noname -0.0533 40 C22 6.8541 4.4701 0.0558 C.3 1 noname -0.0533 41 C23 0.5567 13.2428 -0.9017 C.3 1 noname 0.1684 42 C24 8.2060 17.8550 -2.1364 C.3 1 noname -0.0533 43 C25 9.1236 12.5105 -6.9304 C.3 1 noname -0.0533 44 C26 6.8088 8.5688 5.8619 C.3 1 noname -0.0533 45 C27 6.1593 3.2455 0.6546 C.3 1 noname -0.0533 46 C28 1.6235 12.8858 -1.9387 C.3 1 noname 0.0727 47 C29 1.1621 13.2799 0.4263 C.2 1 noname 0.1573 48 C30 9.5810 17.8270 -2.8068 C.3 1 noname -0.0535 49 C31 7.8746 8.2094 6.8990 C.3 1 noname -0.0533 50 C32 10.0941 12.0620 -8.0249 C.3 1 noname -0.0535 51 C33 2.1886 11.5767 -1.6248 C.2 1 noname 0.1417 52 C34 7.2079 2.3074 1.2558 C.3 1 noname -0.0533 53 C35 -0.5523 12.1891 -0.9274 C.3 1 noname 0.0727 54 C36 7.5672 6.8320 7.4900 C.3 1 noname -0.0535 55 C37 6.5131 1.0828 1.8545 C.3 1 noname -0.0535 56 C38 9.8884 19.2044 -3.3978 C.3 1 noname -0.0561 57 C39 10.7889 13.2866 -8.6236 C.3 1 noname -0.0561 58 C40 8.6330 6.4726 8.5272 C.3 1 noname -0.0561 59 C41 7.5616 0.1447 2.4558 C.3 1 noname -0.0561 60 C42 -1.1578 12.1520 -2.2554 C.2 1 noname 0.1417 61 C43 11.2635 19.1763 -4.0682 C.3 1 noname -0.0654 62 C44 11.7594 12.8381 -9.7180 C.3 1 noname -0.0654 63 C45 8.3256 5.0953 9.1182 C.3 1 noname -0.0654 64 C46 6.8668 -1.0799 3.0545 C.3 1 noname -0.0654 65 C47 -2.3377 10.7739 -3.8253 C.3 1 noname 0.0623 66 C48 -3.5413 9.8296 -3.8466 C.3 1 noname 0.0418 67 C49 -3.7273 9.2721 -5.2592 C.3 1 noname 0.3186 68 C50 -4.9310 8.3278 -5.2805 C.3 1 noname 0.3782 69 C51 -5.1170 7.7703 -6.6931 C.3 1 noname 0.3871 70 C52 -6.3206 6.8260 -6.7143 C.3 1 noname 0.4090 71 C53 -6.5066 6.2686 -8.1270 C.3 1 noname 0.4597 72 H1 4.5349 13.0338 0.1819 H 1 noname 0.0326 73 H2 4.5476 9.2100 -3.7269 H 1 noname 0.0326 74 H3 5.5982 14.1648 2.8100 H 1 noname 0.0270 75 H4 6.5790 13.3997 1.5369 H 1 noname 0.0270 76 H5 4.0817 15.4124 -0.3526 H 1 noname 0.0270 77 H6 4.8398 15.9016 1.1818 H 1 noname 0.0270 78 H7 6.6972 9.3192 -1.5626 H 1 noname 0.0270 79 H8 6.8381 8.4760 -3.1238 H 1 noname 0.0270 80 H9 5.0460 11.6266 -3.9724 H 1 noname 0.0270 81 H10 6.3435 11.4820 -2.7626 H 1 noname 0.0270 82 H11 4.3124 12.0623 3.0831 H 1 noname 0.0267 83 H12 5.2933 11.2971 1.8100 H 1 noname 0.0267 84 H13 6.2173 14.3832 -1.0795 H 1 noname 0.0267 85 H14 6.9754 14.8723 0.4549 H 1 noname 0.0267 86 H15 4.7605 7.8905 -0.9657 H 1 noname 0.0267 87 H16 4.9014 7.0473 -2.5269 H 1 noname 0.0267 88 H17 6.2129 9.9861 -5.4201 H 1 noname 0.0267 89 H18 7.5104 9.8415 -4.2102 H 1 noname 0.0267 90 H19 2.9396 12.8258 2.0688 H 1 noname 0.0575 91 H20 3.1573 14.5523 2.4432 H 1 noname 0.0575 92 H21 3.6327 9.3097 -1.4244 H 1 noname 0.0575 93 H22 4.6782 10.7058 -1.0694 H 1 noname 0.0575 94 H23 6.3566 12.4281 4.4382 H 1 noname 0.0266 95 H24 7.3374 11.6629 3.1651 H 1 noname 0.0266 96 H25 7.0509 7.1565 -0.3626 H 1 noname 0.0266 97 H26 7.1918 6.3133 -1.9238 H 1 noname 0.0266 98 H27 5.7642 16.7617 -1.6139 H 1 noname 0.0266 99 H28 6.5223 17.2509 -0.0795 H 1 noname 0.0266 100 H29 6.7113 12.4027 -5.6656 H 1 noname 0.0266 101 H30 8.0088 12.2581 -4.4557 H 1 noname 0.0266 102 H31 5.0708 10.3255 4.7113 H 1 noname 0.0266 103 H32 6.0517 9.5603 3.4382 H 1 noname 0.0266 104 H33 5.1142 5.7278 0.2343 H 1 noname 0.0266 105 H34 5.2551 4.8846 -1.3269 H 1 noname 0.0266 106 H35 7.8998 15.7325 -2.3409 H 1 noname 0.0266 107 H36 8.6579 16.2216 -0.8065 H 1 noname 0.0266 108 H37 7.8782 10.7622 -7.1132 H 1 noname 0.0266 109 H38 9.1758 10.6176 -5.9033 H 1 noname 0.0266 110 H39 7.1150 10.6913 6.0663 H 1 noname 0.0266 111 H40 8.0958 9.9262 4.7933 H 1 noname 0.0266 112 H41 7.4047 4.9938 0.8374 H 1 noname 0.0266 113 H42 7.5456 4.1506 -0.7239 H 1 noname 0.0266 114 H43 7.4467 18.1111 -2.8753 H 1 noname 0.0266 115 H44 8.2047 18.6002 -1.3409 H 1 noname 0.0266 116 H45 8.3766 13.1788 -7.3588 H 1 noname 0.0266 117 H46 9.6741 13.0342 -6.1489 H 1 noname 0.0266 118 H47 5.8292 8.5888 6.3395 H 1 noname 0.0266 119 H48 6.8101 7.8236 5.0664 H 1 noname 0.0266 120 H49 5.4679 3.5650 1.4343 H 1 noname 0.0266 121 H50 5.6088 2.7218 -0.1270 H 1 noname 0.0266 122 H51 1.1715 12.8581 -2.9302 H 1 noname 0.0408 123 H52 2.4135 13.6365 -1.9205 H 1 noname 0.0408 124 H53 9.5823 17.0818 -3.6023 H 1 noname 0.0266 125 H54 10.3403 17.5710 -2.0679 H 1 noname 0.0266 126 H55 7.8734 8.9546 7.6945 H 1 noname 0.0266 127 H56 8.8542 8.1894 6.4214 H 1 noname 0.0266 128 H57 9.5436 11.5383 -8.8064 H 1 noname 0.0266 129 H58 10.8411 11.3937 -7.5965 H 1 noname 0.0266 130 H59 7.7584 2.8311 2.0373 H 1 noname 0.0266 131 H60 7.8993 1.9879 0.4761 H 1 noname 0.0266 132 H61 -1.3124 12.4434 -0.1886 H 1 noname 0.0408 133 H62 -0.1304 11.2118 -0.6930 H 1 noname 0.0408 134 H63 6.5876 6.8520 7.9676 H 1 noname 0.0266 135 H64 7.5685 6.0868 6.6946 H 1 noname 0.0266 136 H65 5.8217 1.4023 2.6342 H 1 noname 0.0266 137 H66 5.9625 0.5591 1.0730 H 1 noname 0.0266 138 H67 9.1291 19.4604 -4.1367 H 1 noname 0.0264 139 H68 9.8872 19.9495 -2.6023 H 1 noname 0.0264 140 H69 10.0419 13.9549 -9.0519 H 1 noname 0.0264 141 H70 11.3394 13.8103 -7.8420 H 1 noname 0.0264 142 H71 -0.6763 14.7447 -0.5429 H 1 noname 0.2116 143 H72 8.6318 7.2178 9.3227 H 1 noname 0.0264 144 H73 9.6126 6.4527 8.0496 H 1 noname 0.0264 145 H74 8.1121 0.6684 3.2373 H 1 noname 0.0264 146 H75 8.2530 -0.1748 1.6761 H 1 noname 0.0264 147 H76 11.4825 20.1576 -4.4892 H 1 noname 0.0230 148 H77 11.2647 18.4311 -4.8636 H 1 noname 0.0230 149 H78 12.0228 18.9203 -3.3292 H 1 noname 0.0230 150 H79 12.2544 13.7106 -10.1446 H 1 noname 0.0230 151 H80 11.2089 12.3144 -10.4995 H 1 noname 0.0230 152 H81 12.5064 12.1698 -9.2897 H 1 noname 0.0230 153 H82 9.0849 4.8393 9.8571 H 1 noname 0.0230 154 H83 7.3460 5.1153 9.5958 H 1 noname 0.0230 155 H84 8.3269 4.3501 8.3227 H 1 noname 0.0230 156 H85 7.6138 -1.7482 3.4829 H 1 noname 0.0230 157 H86 6.1754 -0.7604 3.8342 H 1 noname 0.0230 158 H87 6.3163 -1.6036 2.2730 H 1 noname 0.0230 159 H88 -2.5084 11.5957 -4.5207 H 1 noname 0.0575 160 H89 -1.4421 10.2276 -4.1212 H 1 noname 0.0575 161 H90 -4.4370 10.3758 -3.5507 H 1 noname 0.0354 162 H91 -3.3707 9.0077 -3.1512 H 1 noname 0.0354 @BOND 1 1 67 1 2 2 67 1 3 3 68 1 4 4 68 1 5 5 69 1 6 6 69 1 7 7 70 1 8 8 70 1 9 9 71 1 10 10 71 1 11 11 71 1 12 12 29 1 13 12 47 1 14 13 30 1 15 13 51 1 16 14 41 1 17 14 142 1 18 15 47 2 19 16 51 2 20 17 60 1 21 17 65 1 22 18 60 2 23 19 21 1 24 19 22 1 25 19 29 1 26 19 72 1 27 20 23 1 28 20 24 1 29 20 30 1 30 20 73 1 31 21 25 1 32 21 74 1 33 21 75 1 34 22 26 1 35 22 76 1 36 22 77 1 37 23 27 1 38 23 78 1 39 23 79 1 40 24 28 1 41 24 80 1 42 24 81 1 43 25 31 1 44 25 82 1 45 25 83 1 46 26 33 1 47 26 84 1 48 26 85 1 49 27 32 1 50 27 86 1 51 27 87 1 52 28 34 1 53 28 88 1 54 28 89 1 55 29 90 1 56 29 91 1 57 30 92 1 58 30 93 1 59 31 35 1 60 31 94 1 61 31 95 1 62 32 36 1 63 32 96 1 64 32 97 1 65 33 37 1 66 33 98 1 67 33 99 1 68 34 38 1 69 34 100 1 70 34 101 1 71 35 39 1 72 35 102 1 73 35 103 1 74 36 40 1 75 36 104 1 76 36 105 1 77 37 42 1 78 37 106 1 79 37 107 1 80 38 43 1 81 38 108 1 82 38 109 1 83 39 44 1 84 39 110 1 85 39 111 1 86 40 45 1 87 40 112 1 88 40 113 1 89 41 46 1 90 41 47 1 91 41 53 1 92 42 48 1 93 42 114 1 94 42 115 1 95 43 50 1 96 43 116 1 97 43 117 1 98 44 49 1 99 44 118 1 100 44 119 1 101 45 52 1 102 45 120 1 103 45 121 1 104 46 51 1 105 46 122 1 106 46 123 1 107 48 56 1 108 48 124 1 109 48 125 1 110 49 54 1 111 49 126 1 112 49 127 1 113 50 57 1 114 50 128 1 115 50 129 1 116 52 55 1 117 52 130 1 118 52 131 1 119 53 60 1 120 53 132 1 121 53 133 1 122 54 58 1 123 54 134 1 124 54 135 1 125 55 59 1 126 55 136 1 127 55 137 1 128 56 61 1 129 56 138 1 130 56 139 1 131 57 62 1 132 57 140 1 133 57 141 1 134 58 63 1 135 58 143 1 136 58 144 1 137 59 64 1 138 59 145 1 139 59 146 1 140 61 147 1 141 61 148 1 142 61 149 1 143 62 150 1 144 62 151 1 145 62 152 1 146 63 153 1 147 63 154 1 148 63 155 1 149 64 156 1 150 64 157 1 151 64 158 1 152 65 66 1 153 65 159 1 154 65 160 1 155 66 67 1 156 66 161 1 157 66 162 1 158 67 68 1 159 68 69 1 160 69 70 1 161 70 71 1 @SUBSTRUCTURE 1 noname 1