@MOLECULE complex3 128 142 2 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 6.0010 -2.4623 2.2656 C.2 1 RES1 0.0000 2 C2 5.7687 -2.7857 0.8896 C.2 1 RES1 0.0000 3 C3 6.9913 -0.9529 0.2324 C.2 1 RES1 0.0000 4 C4 7.2023 -0.6174 1.5721 C.2 1 RES1 0.0000 5 C5 8.0491 0.4767 1.9098 C.2 1 RES1 0.0000 6 C6 8.6113 1.2591 0.8888 C.2 1 RES1 0.0000 7 C7 8.3557 0.9181 -0.4781 C.2 1 RES1 0.0000 8 H7A 8.7342 1.4476 -1.1706 H 1 RES1 0.0000 9 C8 7.5849 -0.1479 -0.7993 C.2 1 RES1 0.0000 10 H8A 7.4358 -0.3658 -1.7125 H 1 RES1 0.0000 11 C9 9.6949 2.5322 2.4706 C.2 1 RES1 0.0000 12 C10 9.0814 1.7670 3.5168 C.2 1 RES1 0.0000 13 C11 5.5853 -3.3000 3.4212 C.2 1 RES1 0.0000 14 C12 4.9451 -2.7023 4.5010 C.2 1 RES1 0.0000 15 H12A 4.6813 -1.7922 4.4490 H 1 RES1 0.0000 16 C13 4.6919 -3.4252 5.6454 C.2 1 RES1 0.0000 17 H13A 4.2293 -3.0184 6.3694 H 1 RES1 0.0000 18 C14 5.1079 -4.7447 5.7461 C.2 1 RES1 0.0000 19 H14A 4.9825 -5.2246 6.5568 H 1 RES1 0.0000 20 C15 5.7080 -5.3586 4.6535 C.2 1 RES1 0.0000 21 H15A 5.9617 -6.2734 4.7063 H 1 RES1 0.0000 22 C16 5.9384 -4.6441 3.4861 C.2 1 RES1 0.0000 23 H16A 6.3356 -5.0716 2.7366 H 1 RES1 0.0000 24 C17 4.9810 -3.9749 0.4913 C.2 1 RES1 0.0000 25 C18 3.7603 -4.2762 1.0909 C.2 1 RES1 0.0000 26 H18A 3.4226 -3.7298 1.7909 H 1 RES1 0.0000 27 C19 3.0424 -5.3793 0.6577 C.2 1 RES1 0.0000 28 H19A 2.2076 -5.5835 1.0633 H 1 RES1 0.0000 29 C20 3.5249 -6.1884 -0.3578 C.2 1 RES1 0.0000 30 H20A 3.0267 -6.9451 -0.6424 H 1 RES1 0.0000 31 C21 4.7416 -5.8886 -0.9576 C.2 1 RES1 0.0000 32 H21A 5.0778 -6.4424 -1.6528 H 1 RES1 0.0000 33 C22 5.4657 -4.7800 -0.5408 C.2 1 RES1 0.0000 34 H22A 6.2932 -4.5685 -0.9593 H 1 RES1 0.0000 35 C23 9.1891 2.1343 4.9541 C.2 1 RES1 0.0000 36 C24 8.9806 3.4614 5.3392 C.2 1 RES1 0.0000 37 H24A 8.8595 4.1312 4.6774 H 1 RES1 0.0000 38 C25 8.9511 3.8069 6.6795 C.2 1 RES1 0.0000 39 H25A 8.7964 4.7053 6.9470 H 1 RES1 0.0000 40 C26 9.1506 2.8132 7.6155 C.2 1 RES1 0.0000 41 C27 9.3877 1.5034 7.2892 C.2 1 RES1 0.0000 42 H27A 9.5306 0.8465 7.9609 H 1 RES1 0.0000 43 C28 9.4091 1.1680 5.9318 C.2 1 RES1 0.0000 44 H28A 9.5757 0.2693 5.6742 H 1 RES1 0.0000 45 C29 10.7061 3.5975 2.7325 C.2 1 RES1 0.0000 46 C30 10.6134 4.7945 2.0277 C.2 1 RES1 0.0000 47 H30A 9.8788 4.9454 1.4450 H 1 RES1 0.0000 48 C31 11.5973 5.7728 2.1742 C.2 1 RES1 0.0000 49 H31A 11.5323 6.6037 1.7210 H 1 RES1 0.0000 50 C32 12.6618 5.4974 2.9938 C.2 1 RES1 0.0000 51 C33 12.7748 4.3351 3.7129 C.2 1 RES1 0.0000 52 H33A 13.5166 4.1894 4.2889 H 1 RES1 0.0000 53 C34 11.7749 3.3698 3.5802 C.2 1 RES1 0.0000 54 H34A 11.8281 2.5585 4.0707 H 1 RES1 0.0000 55 C35 9.1439 -3.4092 4.7798 C.2 1 RES1 0.0000 56 C36 9.6230 -4.4294 5.6684 C.2 1 RES1 0.0000 57 C37 8.3201 -3.5803 7.3642 C.2 1 RES1 0.0000 58 C38 7.9568 -2.5108 6.5425 C.2 1 RES1 0.0000 59 C39 7.0763 -1.5000 7.0375 C.2 1 RES1 0.0000 60 C40 6.6031 -1.5889 8.3444 C.2 1 RES1 0.0000 61 C41 6.9779 -2.6911 9.1722 C.2 1 RES1 0.0000 62 H41A 6.6504 -2.7474 10.0619 H 1 RES1 0.0000 63 C42 7.7990 -3.6554 8.6951 C.2 1 RES1 0.0000 64 H42A 8.0320 -4.3914 9.2491 H 1 RES1 0.0000 65 C43 5.3711 0.3201 8.0144 C.2 1 RES1 0.0000 66 C44 5.9123 0.4586 6.6993 C.2 1 RES1 0.0000 67 C45 9.4039 -3.4447 3.3295 C.2 1 RES1 0.0000 68 C46 9.8119 -2.3151 2.6469 C.2 1 RES1 0.0000 69 H46A 9.9920 -1.5160 3.1285 H 1 RES1 0.0000 70 C47 9.9611 -2.3305 1.2591 C.2 1 RES1 0.0000 71 H47A 10.2662 -1.5555 0.8026 H 1 RES1 0.0000 72 C48 9.6623 -3.4868 0.5521 C.2 1 RES1 0.0000 73 H48A 9.7203 -3.4896 -0.3970 H 1 RES1 0.0000 74 C49 9.2817 -4.6311 1.2217 C.2 1 RES1 0.0000 75 H49A 9.0989 -5.4268 0.7344 H 1 RES1 0.0000 76 C50 9.1663 -4.6236 2.6072 C.2 1 RES1 0.0000 77 H50A 8.9234 -5.4188 3.0671 H 1 RES1 0.0000 78 C51 10.6582 -5.3935 5.2259 C.2 1 RES1 0.0000 79 C52 11.8180 -4.9398 4.6158 C.2 1 RES1 0.0000 80 H52A 11.9520 -4.0064 4.4899 H 1 RES1 0.0000 81 C53 12.7806 -5.8393 4.1899 C.2 1 RES1 0.0000 82 H53A 13.5877 -5.5248 3.7998 H 1 RES1 0.0000 83 C54 12.5621 -7.2072 4.3349 C.2 1 RES1 0.0000 84 H54A 13.2032 -7.8316 4.0128 H 1 RES1 0.0000 85 C55 11.4046 -7.6561 4.9568 C.2 1 RES1 0.0000 86 H55A 11.2587 -8.5892 5.0642 H 1 RES1 0.0000 87 C56 10.4621 -6.7555 5.4186 C.2 1 RES1 0.0000 88 H56A 9.6837 -7.0669 5.8650 H 1 RES1 0.0000 89 C57 5.6437 1.6515 5.8580 C.2 1 RES1 0.0000 90 C58 5.6327 2.9303 6.4256 C.2 1 RES1 0.0000 91 H58A 5.7812 3.0309 7.3577 H 1 RES1 0.0000 92 C59 5.4112 4.0404 5.6484 C.2 1 RES1 0.0000 93 H59A 5.3868 4.9065 6.0388 H 1 RES1 0.0000 94 C60 5.2252 3.8761 4.2950 C.2 1 RES1 0.0000 95 C61 5.2365 2.6439 3.6841 C.2 1 RES1 0.0000 96 H61A 5.1113 2.5612 2.7468 H 1 RES1 0.0000 97 C62 5.4367 1.5249 4.4792 C.2 1 RES1 0.0000 98 H62A 5.4330 0.6623 4.0827 H 1 RES1 0.0000 99 C63 4.3358 1.2438 8.5557 C.2 1 RES1 0.0000 100 C64 4.5252 1.8249 9.8032 C.2 1 RES1 0.0000 101 H64A 5.3241 1.6555 10.2885 H 1 RES1 0.0000 102 C65 3.5509 2.6495 10.3396 C.2 1 RES1 0.0000 103 H65A 3.6838 3.0731 11.1796 H 1 RES1 0.0000 104 C66 2.3922 2.8452 9.6359 C.2 1 RES1 0.0000 105 C67 2.1696 2.2691 8.3954 C.2 1 RES1 0.0000 106 H67A 1.3572 2.4228 7.9268 H 1 RES1 0.0000 107 C68 3.1555 1.4700 7.8571 C.2 1 RES1 0.0000 108 H68A 3.0282 1.0709 7.0050 H 1 RES1 0.0000 109 N1 6.6968 -1.3621 2.5759 N.2 1 RES1 0.0000 110 N2 8.3092 0.7268 3.2208 N.2 1 RES1 0.0000 111 N3 8.3716 -2.4291 5.2453 N.2 1 RES1 0.0000 112 N4 6.7163 -0.4792 6.2104 N.2 1 RES1 0.0000 113 N5 6.2606 -2.0452 -0.1007 N.2 1 RES1 0.0000 114 N6 9.4489 2.2821 1.1858 N.2 1 RES1 0.0000 115 N7 9.1916 -4.5289 6.9244 N.2 1 RES1 0.0000 116 N8 5.7199 -0.6626 8.8210 N.2 1 RES1 0.0000 117 F1 9.0806 3.1510 8.9194 F 1 RES1 0.0000 118 F2 13.6148 6.4290 3.0981 F 1 RES1 0.0000 119 F3 4.9678 4.9570 3.5608 F 1 RES1 0.0000 120 F4 1.4244 3.5774 10.1559 F 1 RES1 0.0000 121 Cu1 7.5140 -0.7694 4.3662 Cu 1 RES1 0.0000 122 F5 1.9401 -1.8058 3.6064 F 2 RES2 0.0000 123 F6 2.8260 0.2509 3.9309 F 2 RES2 0.0000 124 F7 2.5560 -1.1242 5.6950 F 2 RES2 0.0000 125 F8 1.2402 0.7022 5.4840 F 2 RES2 0.0000 126 F9 0.3662 -1.3579 5.1718 F 2 RES2 0.0000 127 F10 0.6283 0.0432 3.4050 F 2 RES2 0.0000 128 P1 1.5979 -0.5475 4.5446 P.3 2 RES2 0.0000 @BOND 1 1 2 un 2 1 13 un 3 1 109 un 4 2 24 un 5 2 113 un 6 3 4 un 7 3 9 un 8 3 113 un 9 4 5 un 10 4 109 un 11 5 6 un 12 5 110 un 13 6 7 un 14 6 114 un 15 7 8 1 16 7 9 un 17 9 10 1 18 11 12 un 19 11 45 un 20 11 114 un 21 12 35 un 22 12 110 un 23 13 14 un 24 13 22 un 25 14 15 1 26 14 16 un 27 16 17 1 28 16 18 un 29 18 19 1 30 18 20 un 31 20 21 1 32 20 22 un 33 22 23 1 34 24 25 un 35 24 33 un 36 25 26 1 37 25 27 un 38 27 28 1 39 27 29 un 40 29 30 1 41 29 31 un 42 31 32 1 43 31 33 un 44 33 34 1 45 35 36 un 46 35 43 un 47 36 37 1 48 36 38 un 49 38 39 1 50 38 40 un 51 40 41 un 52 40 117 1 53 41 42 1 54 41 43 un 55 43 44 1 56 45 46 un 57 45 53 un 58 46 47 1 59 46 48 un 60 48 49 1 61 48 50 un 62 50 51 un 63 50 118 1 64 51 52 1 65 51 53 un 66 53 54 1 67 55 56 un 68 55 67 un 69 55 111 un 70 56 78 un 71 56 115 un 72 57 58 un 73 57 63 un 74 57 115 un 75 58 59 un 76 58 111 un 77 59 60 un 78 59 112 un 79 60 61 un 80 60 116 un 81 61 62 1 82 61 63 un 83 63 64 1 84 65 66 un 85 65 99 un 86 65 116 un 87 66 89 un 88 66 112 un 89 67 68 un 90 67 76 un 91 68 69 1 92 68 70 un 93 70 71 1 94 70 72 un 95 72 73 1 96 72 74 un 97 74 75 1 98 74 76 un 99 76 77 1 100 78 79 un 101 78 87 un 102 79 80 1 103 79 81 un 104 81 82 1 105 81 83 un 106 83 84 1 107 83 85 un 108 85 86 1 109 85 87 un 110 87 88 1 111 89 90 un 112 89 97 un 113 90 91 1 114 90 92 un 115 92 93 1 116 92 94 un 117 94 95 un 118 94 119 1 119 95 96 1 120 95 97 un 121 97 98 1 122 99 100 un 123 99 107 un 124 100 101 1 125 100 102 un 126 102 103 1 127 102 104 un 128 104 105 un 129 104 120 1 130 105 106 1 131 105 107 un 132 107 108 1 133 109 121 un 134 110 121 un 135 111 121 un 136 112 121 un 137 122 128 1 138 123 128 1 139 124 128 1 140 125 128 1 141 126 128 1 142 127 128 1 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 2 RES2 122 GROUP 0 **** **** 0 @CRYSIN 11.1088 15.1156 18.2193 105.0450 99.5680 104.8330 2 1