@MOLECULE complex1 140 154 2 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 5.6908 8.0656 3.3213 C.2 1 RES1 0.0000 2 C2 4.6615 8.5295 2.4249 C.2 1 RES1 0.0000 3 C3 5.5637 7.2970 0.7118 C.2 1 RES1 0.0000 4 C4 6.5158 6.7724 1.6025 C.2 1 RES1 0.0000 5 C5 7.4229 5.7626 1.1380 C.2 1 RES1 0.0000 6 C6 7.2761 5.2388 -0.1422 C.2 1 RES1 0.0000 7 C7 6.3210 5.8211 -1.0500 C.2 1 RES1 0.0000 8 H7A 6.2543 5.4943 -1.9401 H 1 RES1 0.0000 9 C8 5.5168 6.8331 -0.6408 C.2 1 RES1 0.0000 10 H8A 4.9168 7.2374 -1.2567 H 1 RES1 0.0000 11 C9 8.8951 3.6725 0.3191 C.2 1 RES1 0.0000 12 C10 9.1540 4.3183 1.5790 C.2 1 RES1 0.0000 13 C11 5.7946 8.5574 4.7154 C.2 1 RES1 0.0000 14 C12 5.7306 9.9258 4.9879 C.2 1 RES1 0.0000 15 H12A 5.6246 10.5480 4.2784 H 1 RES1 0.0000 16 C13 5.8248 10.3769 6.2939 C.2 1 RES1 0.0000 17 H13A 5.7968 11.3092 6.4734 H 1 RES1 0.0000 18 C14 5.9575 9.4764 7.3407 C.2 1 RES1 0.0000 19 H14A 5.9941 9.7908 8.2354 H 1 RES1 0.0000 20 C15 6.0391 8.1200 7.0815 C.2 1 RES1 0.0000 21 H15A 6.1411 7.5043 7.7982 H 1 RES1 0.0000 22 C16 5.9692 7.6596 5.7705 C.2 1 RES1 0.0000 23 H16A 6.0423 6.7298 5.5916 H 1 RES1 0.0000 24 C17 3.5284 9.3800 2.8872 C.2 1 RES1 0.0000 25 C18 3.1334 10.4789 2.1284 C.2 1 RES1 0.0000 26 H18A 3.5971 10.6941 1.3277 H 1 RES1 0.0000 27 C19 2.0596 11.2624 2.5410 C.2 1 RES1 0.0000 28 H19A 1.8083 12.0243 2.0328 H 1 RES1 0.0000 29 C20 1.3595 10.9421 3.6776 C.2 1 RES1 0.0000 30 H20A 0.6318 11.4842 3.9599 H 1 RES1 0.0000 31 C21 1.7198 9.8197 4.4131 C.2 1 RES1 0.0000 32 H21A 1.2182 9.5795 5.1833 H 1 RES1 0.0000 33 C22 2.8098 9.0488 4.0280 C.2 1 RES1 0.0000 34 H22A 3.0640 8.2953 4.5477 H 1 RES1 0.0000 35 C23 10.2935 3.9620 2.4602 C.2 1 RES1 0.0000 36 C24 11.2388 4.9423 2.7553 C.2 1 RES1 0.0000 37 H24A 11.1382 5.8191 2.4020 H 1 RES1 0.0000 38 C25 12.3258 4.6437 3.5630 C.2 1 RES1 0.0000 39 H25A 12.9753 5.3122 3.7413 H 1 RES1 0.0000 40 C26 12.4754 3.3753 4.1151 C.2 1 RES1 0.0000 41 C27 11.5278 2.4050 3.8279 C.2 1 RES1 0.0000 42 H27A 11.6208 1.5377 4.2031 H 1 RES1 0.0000 43 C28 10.4423 2.6783 3.0019 C.2 1 RES1 0.0000 44 H28A 9.8070 1.9991 2.8060 H 1 RES1 0.0000 45 C29 13.6451 3.0710 5.0139 C.3 1 RES1 0.0000 46 H29A 13.6934 2.1053 5.1703 H 1 RES1 0.0000 47 H29B 13.5285 3.5350 5.8696 H 1 RES1 0.0000 48 H29C 14.4729 3.3760 4.5883 H 1 RES1 0.0000 49 C30 9.5688 2.4238 -0.1108 C.2 1 RES1 0.0000 50 C31 8.7653 1.3846 -0.5770 C.2 1 RES1 0.0000 51 H31A 7.8196 1.4774 -0.5661 H 1 RES1 0.0000 52 C32 9.3345 0.2201 -1.0555 C.2 1 RES1 0.0000 53 H32A 8.7762 -0.4937 -1.3364 H 1 RES1 0.0000 54 C33 10.7187 0.0816 -1.1316 C.2 1 RES1 0.0000 55 C34 11.5211 1.1301 -0.6872 C.2 1 RES1 0.0000 56 H34A 12.4654 1.0568 -0.7500 H 1 RES1 0.0000 57 C35 10.9579 2.2811 -0.1545 C.2 1 RES1 0.0000 58 H35A 11.5164 2.9719 0.1810 H 1 RES1 0.0000 59 C36 11.3376 -1.1883 -1.6593 C.3 1 RES1 0.0000 60 H36A 10.7411 -1.5897 -2.3253 H 1 RES1 0.0000 61 H36B 11.4735 -1.8180 -0.9208 H 1 RES1 0.0000 62 H36C 12.2000 -0.9830 -2.0762 H 1 RES1 0.0000 63 C37 10.3496 6.9066 5.5925 C.2 1 RES1 0.0000 64 C38 11.4396 6.5525 6.4609 C.2 1 RES1 0.0000 65 C39 10.5724 4.4353 6.6796 C.2 1 RES1 0.0000 66 C40 9.4719 4.7936 5.8947 C.2 1 RES1 0.0000 67 C41 8.4589 3.8289 5.6009 C.2 1 RES1 0.0000 68 C42 8.5820 2.5219 6.1033 C.2 1 RES1 0.0000 69 C43 9.7120 2.1896 6.9248 C.2 1 RES1 0.0000 70 H43A 9.7909 1.3119 7.2799 H 1 RES1 0.0000 71 C44 10.6602 3.1021 7.2004 C.2 1 RES1 0.0000 72 H44A 11.3987 2.8608 7.7475 H 1 RES1 0.0000 73 C45 6.6785 1.8935 4.9723 C.2 1 RES1 0.0000 74 C46 6.5809 3.2191 4.4197 C.2 1 RES1 0.0000 75 C47 10.2632 8.2235 4.9068 C.2 1 RES1 0.0000 76 C48 9.2381 9.1069 5.2210 C.2 1 RES1 0.0000 77 H48A 8.5829 8.8688 5.8667 H 1 RES1 0.0000 78 C49 9.1784 10.3498 4.5781 C.2 1 RES1 0.0000 79 H49A 8.4950 10.9695 4.8069 H 1 RES1 0.0000 80 C50 10.1085 10.6769 3.6139 C.2 1 RES1 0.0000 81 H50A 10.0655 11.5240 3.1839 H 1 RES1 0.0000 82 C51 11.0988 9.7861 3.2736 C.2 1 RES1 0.0000 83 H51A 11.7184 10.0056 2.5873 H 1 RES1 0.0000 84 C52 11.1972 8.5581 3.9353 C.2 1 RES1 0.0000 85 H52A 11.9001 7.9568 3.7225 H 1 RES1 0.0000 86 C53 12.5054 7.5004 6.8818 C.2 1 RES1 0.0000 87 C54 12.2195 8.8235 7.2247 C.2 1 RES1 0.0000 88 H54A 11.3412 9.1644 7.1047 H 1 RES1 0.0000 89 C55 13.2191 9.6483 7.7417 C.2 1 RES1 0.0000 90 H55A 13.0186 10.5479 7.9719 H 1 RES1 0.0000 91 C56 14.5024 9.1630 7.9227 C.2 1 RES1 0.0000 92 H56A 15.1818 9.7240 8.2745 H 1 RES1 0.0000 93 C57 14.7884 7.8532 7.5839 C.2 1 RES1 0.0000 94 H57A 15.6698 7.5188 7.7041 H 1 RES1 0.0000 95 C58 13.8041 7.0225 7.0714 C.2 1 RES1 0.0000 96 H58A 14.0141 6.1230 6.8484 H 1 RES1 0.0000 97 C59 5.5601 3.5825 3.3912 C.2 1 RES1 0.0000 98 C60 4.6362 4.6059 3.6422 C.2 1 RES1 0.0000 99 H60A 4.6438 5.0634 4.4753 H 1 RES1 0.0000 100 C61 3.7075 4.9481 2.6655 C.2 1 RES1 0.0000 101 H61A 3.0687 5.6271 2.8479 H 1 RES1 0.0000 102 C62 3.6956 4.3163 1.4232 C.2 1 RES1 0.0000 103 C63 4.6354 3.3212 1.1800 C.2 1 RES1 0.0000 104 H63A 4.6520 2.8914 0.3330 H 1 RES1 0.0000 105 C64 5.5525 2.9448 2.1609 C.2 1 RES1 0.0000 106 H64A 6.1751 2.2481 1.9850 H 1 RES1 0.0000 107 C65 2.6796 4.7005 0.3851 C.3 1 RES1 0.0000 108 H65A 2.1077 5.4141 0.7355 H 1 RES1 0.0000 109 H65B 2.1295 3.9206 0.1622 H 1 RES1 0.0000 110 H65C 3.1396 5.0151 -0.4213 H 1 RES1 0.0000 111 C66 5.7318 0.7989 4.6540 C.2 1 RES1 0.0000 112 C67 6.2627 -0.4820 4.4131 C.2 1 RES1 0.0000 113 H67A 7.2024 -0.6207 4.4377 H 1 RES1 0.0000 114 C68 5.4139 -1.5370 4.1394 C.2 1 RES1 0.0000 115 H68A 5.7860 -2.3909 3.9570 H 1 RES1 0.0000 116 C69 4.0386 -1.3845 4.1241 C.2 1 RES1 0.0000 117 C70 3.5174 -0.1149 4.3995 C.2 1 RES1 0.0000 118 H70A 2.5756 0.0090 4.4261 H 1 RES1 0.0000 119 C71 4.3533 0.9648 4.6330 C.2 1 RES1 0.0000 120 H71A 3.9802 1.8270 4.7808 H 1 RES1 0.0000 121 C72 3.1341 -2.5227 3.7731 C.3 1 RES1 0.0000 122 H72A 3.6696 -3.3278 3.6139 H 1 RES1 0.0000 123 H72B 2.6291 -2.3004 2.9638 H 1 RES1 0.0000 124 H72C 2.5110 -2.6850 4.5115 H 1 RES1 0.0000 125 N1 6.5877 7.1757 2.8999 N.2 1 RES1 0.0000 126 N2 8.3907 5.3282 1.9794 N.2 1 RES1 0.0000 127 N3 9.3865 6.0341 5.3196 N.2 1 RES1 0.0000 128 N4 7.4469 4.1692 4.7598 N.2 1 RES1 0.0000 129 N5 4.6358 8.1850 1.1489 N.2 1 RES1 0.0000 130 N6 7.9958 4.1580 -0.5328 N.2 1 RES1 0.0000 131 N7 11.5525 5.3206 6.9580 N.2 1 RES1 0.0000 132 N8 7.6657 1.5765 5.8084 N.2 1 RES1 0.0000 133 Cu1 7.9717 6.0874 3.9045 Cu 1 RES1 0.0000 134 F1 12.2657 13.3298 2.2116 F 2 RES2 0.0000 135 F2 11.7677 13.3611 4.3905 F 2 RES2 0.0000 136 F3 10.2128 13.9883 2.9117 F 2 RES2 0.0000 137 F4 11.7251 15.5050 2.0813 F 2 RES2 0.0000 138 F6 11.1841 15.5221 4.2813 F 2 RES2 0.0000 139 F5 13.2223 14.8550 3.5845 F 2 RES2 0.0000 140 P1 11.6964 14.4441 3.2203 P.3 2 RES2 0.0000 @BOND 1 1 2 un 2 1 13 un 3 1 125 un 4 2 24 un 5 2 129 un 6 3 4 un 7 3 9 un 8 3 129 un 9 4 5 un 10 4 125 un 11 5 6 un 12 5 126 un 13 6 7 un 14 6 130 un 15 7 8 1 16 7 9 un 17 9 10 1 18 11 12 un 19 11 49 un 20 11 130 un 21 12 35 un 22 12 126 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 45 1 53 41 42 1 54 41 43 un 55 43 44 1 56 45 46 1 57 45 47 1 58 45 48 1 59 49 50 un 60 49 57 un 61 50 51 1 62 50 52 un 63 52 53 1 64 52 54 un 65 54 55 un 66 54 59 1 67 55 56 1 68 55 57 un 69 57 58 1 70 59 60 1 71 59 61 1 72 59 62 1 73 63 64 un 74 63 75 un 75 63 127 un 76 64 86 un 77 64 131 un 78 65 66 un 79 65 71 un 80 65 131 un 81 66 67 un 82 66 127 un 83 67 68 un 84 67 128 un 85 68 69 un 86 68 132 un 87 69 70 1 88 69 71 un 89 71 72 1 90 73 74 un 91 73 111 un 92 73 132 un 93 74 97 un 94 74 128 un 95 75 76 un 96 75 84 un 97 76 77 1 98 76 78 un 99 78 79 1 100 78 80 un 101 80 81 1 102 80 82 un 103 82 83 1 104 82 84 un 105 84 85 1 106 86 87 un 107 86 95 un 108 87 88 1 109 87 89 un 110 89 90 1 111 89 91 un 112 91 92 1 113 91 93 un 114 93 94 1 115 93 95 un 116 95 96 1 117 97 98 un 118 97 105 un 119 98 99 1 120 98 100 un 121 100 101 1 122 100 102 un 123 102 103 un 124 102 107 1 125 103 104 1 126 103 105 un 127 105 106 1 128 107 108 1 129 107 109 1 130 107 110 1 131 111 112 un 132 111 119 un 133 112 113 1 134 112 114 un 135 114 115 1 136 114 116 un 137 116 117 un 138 116 121 1 139 117 118 1 140 117 119 un 141 119 120 1 142 121 122 1 143 121 123 1 144 121 124 1 145 125 133 un 146 126 133 un 147 127 133 un 148 128 133 un 149 134 140 1 150 135 140 1 151 136 140 1 152 137 140 1 153 138 140 1 154 139 140 1 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 2 RES2 134 GROUP 0 **** **** 0 @CRYSIN 12.7941 16.0106 16.0151 65.1270 83.6330 85.1920 2 1