@MOLECULE p 136 146 1 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 Cd1 19.3369 2.4605 23.0734 Cd 1 RES1 0.0000 2 C1 20.5739 1.6779 20.3447 C.2 1 RES1 0.0000 3 C2 19.6843 1.9947 19.1883 C.2 1 RES1 0.0000 4 C3 19.0444 3.2222 19.0822 C.2 1 RES1 0.0000 5 H3 19.1136 3.8428 19.7721 H 1 RES1 0.0000 6 C4 18.3007 3.5260 17.9517 C.2 1 RES1 0.0000 7 H4 17.8666 4.3475 17.8949 H 1 RES1 0.0000 8 C5 18.1929 2.6235 16.9081 C.2 1 RES1 0.0000 9 C6 18.7923 1.3913 17.0436 C.2 1 RES1 0.0000 10 H6 18.6994 0.7583 16.3676 H 1 RES1 0.0000 11 C7 19.5339 1.0827 18.1753 C.2 1 RES1 0.0000 12 H7 19.9335 0.2459 18.2470 H 1 RES1 0.0000 13 C8 17.5048 3.0195 15.6118 C.3 1 RES1 0.0000 14 H8A 18.1112 3.5668 15.0892 H 1 RES1 0.0000 15 H8B 16.7294 3.5609 15.8226 H 1 RES1 0.0000 16 C9 17.0605 1.8339 14.7634 C.2 1 RES1 0.0000 17 C10 17.8279 1.4060 13.6837 C.2 1 RES1 0.0000 18 C11 17.3891 0.3197 12.9532 C.2 1 RES1 0.0000 19 H11 17.9058 0.0290 12.2365 H 1 RES1 0.0000 20 C12 16.2206 -0.3528 13.2367 C.2 1 RES1 0.0000 21 C13 15.4597 0.0579 14.3242 C.2 1 RES1 0.0000 22 C14 15.8884 1.1430 15.1002 C.2 1 RES1 0.0000 23 C15 15.0865 1.5822 16.3006 C.3 1 RES1 0.0000 24 H15A 14.8830 0.8192 16.8476 H 1 RES1 0.0000 25 H15B 14.2687 1.9911 16.0065 H 1 RES1 0.0000 26 H15C 15.5943 2.2151 16.8117 H 1 RES1 0.0000 27 C16 19.1163 2.1064 13.2793 C.3 1 RES1 0.0000 28 H16A 18.9137 2.9947 12.9743 H 1 RES1 0.0000 29 H16B 19.5423 1.6141 12.5729 H 1 RES1 0.0000 30 H16C 19.7039 2.1531 14.0374 H 1 RES1 0.0000 31 C17 15.8050 -1.5065 12.3564 C.3 1 RES1 0.0000 32 H17A 15.8112 -2.3186 12.8689 H 1 RES1 0.0000 33 H17B 16.4161 -1.5857 11.6219 H 1 RES1 0.0000 34 H17C 14.9200 -1.3493 12.0189 H 1 RES1 0.0000 35 C18 14.1474 -0.6359 14.6328 C.3 1 RES1 0.0000 36 H18A 13.9942 -0.5987 15.5894 H 1 RES1 0.0000 37 H18B 14.2257 -1.5703 14.3850 H 1 RES1 0.0000 38 C19 12.9339 -0.0455 13.9235 C.2 1 RES1 0.0000 39 C20 11.7542 -0.7801 13.8681 C.2 1 RES1 0.0000 40 H20 11.7120 -1.6135 14.2796 H 1 RES1 0.0000 41 C21 10.6393 -0.2861 13.2087 C.2 1 RES1 0.0000 42 H21 9.8710 -0.8050 13.1493 H 1 RES1 0.0000 43 C22 10.6633 0.9740 12.6377 C.2 1 RES1 0.0000 44 C23 11.8261 1.7027 12.6971 C.2 1 RES1 0.0000 45 H23 11.8605 2.5467 12.3082 H 1 RES1 0.0000 46 C24 12.9468 1.1962 13.3280 C.2 1 RES1 0.0000 47 H24 13.7243 1.7045 13.3511 H 1 RES1 0.0000 48 C25 9.4695 1.5390 11.9301 C.2 1 RES1 0.0000 49 C26 18.3254 3.0195 26.0718 C.2 1 RES1 0.0000 50 H26 18.8730 3.7548 25.9060 H 1 RES1 0.0000 51 C27 17.7384 2.9185 27.3100 C.2 1 RES1 0.0000 52 H27 17.8707 3.5792 27.9492 H 1 RES1 0.0000 53 C28 16.9796 1.8588 27.5747 C.2 1 RES1 0.0000 54 H28 16.5961 1.7471 28.4134 H 1 RES1 0.0000 55 C29 16.7799 0.9403 26.5878 C.2 1 RES1 0.0000 56 H29 16.2363 0.2004 26.7426 H 1 RES1 0.0000 57 C30 17.3907 1.1158 25.3543 C.2 1 RES1 0.0000 58 H30 17.2440 0.4852 24.6860 H 1 RES1 0.0000 59 N1 18.1637 2.1401 25.1022 N.2 1 RES1 0.0000 60 O1 20.7262 2.5491 21.2566 O.co2 1 RES1 0.0000 61 O1W 19.3275 4.6856 23.3484 O.3 1 RES1 0.0000 62 H1WA 20.1192 4.9788 23.2506 H 1 RES1 0.0000 63 H1WB 18.8189 5.0373 22.7639 H 1 RES1 0.0000 64 O2 21.1503 0.5656 20.3438 O.co2 1 RES1 0.0000 65 O3 9.4327 2.7447 11.6323 O.co2 1 RES1 0.0000 66 O4 8.4987 0.7648 11.6471 O.co2 1 RES1 0.0000 67 Cd1 7.3179 2.4605 10.5679 Cd 1 RES1 0.0000 68 C1 6.0809 1.6779 13.2966 C.2 1 RES1 0.0000 69 C2 6.9706 1.9947 14.4530 C.2 1 RES1 0.0000 70 C3 7.6105 3.2222 14.5591 C.2 1 RES1 0.0000 71 H3 7.5412 3.8428 13.8692 H 1 RES1 0.0000 72 C4 8.3542 3.5260 15.6896 C.2 1 RES1 0.0000 73 H4 8.7882 4.3475 15.7464 H 1 RES1 0.0000 74 C5 8.4620 2.6235 16.7332 C.2 1 RES1 0.0000 75 C6 7.8626 1.3913 16.5977 C.2 1 RES1 0.0000 76 H6 7.9554 0.7583 17.2737 H 1 RES1 0.0000 77 C7 7.1210 1.0827 15.4660 C.2 1 RES1 0.0000 78 H7 6.7213 0.2459 15.3943 H 1 RES1 0.0000 79 C8 9.1501 3.0195 18.0295 C.3 1 RES1 0.0000 80 H8A 8.5437 3.5668 18.5521 H 1 RES1 0.0000 81 H8B 9.9255 3.5609 17.8187 H 1 RES1 0.0000 82 C9 9.5944 1.8339 18.8779 C.2 1 RES1 0.0000 83 C10 8.8269 1.4060 19.9576 C.2 1 RES1 0.0000 84 C11 9.2658 0.3197 20.6881 C.2 1 RES1 0.0000 85 H11 8.7490 0.0290 21.4048 H 1 RES1 0.0000 86 C12 10.4342 -0.3528 20.4046 C.2 1 RES1 0.0000 87 C13 11.1952 0.0579 19.3171 C.2 1 RES1 0.0000 88 C14 10.7665 1.1430 18.5411 C.2 1 RES1 0.0000 89 C15 11.5684 1.5822 17.3407 C.3 1 RES1 0.0000 90 H15A 11.7719 0.8192 16.7937 H 1 RES1 0.0000 91 H15B 12.3862 1.9911 17.6348 H 1 RES1 0.0000 92 H15C 11.0606 2.2151 16.8296 H 1 RES1 0.0000 93 C16 7.5386 2.1064 20.3620 C.3 1 RES1 0.0000 94 H16A 7.7411 2.9947 20.6670 H 1 RES1 0.0000 95 H16B 7.1125 1.6141 21.0684 H 1 RES1 0.0000 96 H16C 6.9509 2.1531 19.6039 H 1 RES1 0.0000 97 C17 10.8498 -1.5065 21.2849 C.3 1 RES1 0.0000 98 H17A 10.8437 -2.3186 20.7724 H 1 RES1 0.0000 99 H17B 10.2387 -1.5857 22.0194 H 1 RES1 0.0000 100 H17C 11.7348 -1.3493 21.6224 H 1 RES1 0.0000 101 C18 12.5075 -0.6359 19.0085 C.3 1 RES1 0.0000 102 H18A 12.6606 -0.5987 18.0519 H 1 RES1 0.0000 103 H18B 12.4291 -1.5703 19.2563 H 1 RES1 0.0000 104 C19 13.7210 -0.0455 19.7178 C.2 1 RES1 0.0000 105 C20 14.9007 -0.7801 19.7732 C.2 1 RES1 0.0000 106 H20 14.9428 -1.6135 19.3617 H 1 RES1 0.0000 107 C21 16.0156 -0.2861 20.4326 C.2 1 RES1 0.0000 108 H21 16.7838 -0.8050 20.4920 H 1 RES1 0.0000 109 C22 15.9916 0.9740 21.0036 C.2 1 RES1 0.0000 110 C23 14.8287 1.7027 20.9442 C.2 1 RES1 0.0000 111 H23 14.7943 2.5467 21.3331 H 1 RES1 0.0000 112 C24 13.7081 1.1962 20.3133 C.2 1 RES1 0.0000 113 H24 12.9305 1.7045 20.2902 H 1 RES1 0.0000 114 C25 17.1854 1.5390 21.7112 C.2 1 RES1 0.0000 115 C26 8.3294 3.0195 7.5695 C.2 1 RES1 0.0000 116 H26 7.7819 3.7548 7.7353 H 1 RES1 0.0000 117 C27 8.9165 2.9185 6.3313 C.2 1 RES1 0.0000 118 H27 8.7842 3.5792 5.6921 H 1 RES1 0.0000 119 C28 9.6753 1.8588 6.0666 C.2 1 RES1 0.0000 120 H28 10.0587 1.7471 5.2279 H 1 RES1 0.0000 121 C29 9.8750 0.9403 7.0535 C.2 1 RES1 0.0000 122 H29 10.4185 0.2004 6.8987 H 1 RES1 0.0000 123 C30 9.2642 1.1158 8.2870 C.2 1 RES1 0.0000 124 H30 9.4109 0.4852 8.9553 H 1 RES1 0.0000 125 N1 8.4911 2.1401 8.5391 N.2 1 RES1 0.0000 126 O1 5.9287 2.5491 12.3847 O.co2 1 RES1 0.0000 127 O1W 7.3273 4.6856 10.2929 O.3 1 RES1 0.0000 128 H1WA 6.5357 4.9788 10.3907 H 1 RES1 0.0000 129 H1WB 7.8359 5.0373 10.8774 H 1 RES1 0.0000 130 O2 5.5045 0.5656 13.2975 O.co2 1 RES1 0.0000 131 O3 17.2221 2.7447 22.0090 O.co2 1 RES1 0.0000 132 O4 18.1562 0.7648 21.9942 O.co2 1 RES1 0.0000 133 Cd1 22.8792 0.4946 21.7817 Cd 1 RES1 0.0000 134 Cd1 3.7756 0.4946 11.8596 Cd 1 RES1 0.0000 135 O2 21.0658 2.3895 24.5113 O.2 1 RES1 0.0000 136 O2 5.5890 2.3895 9.1300 O.2 1 RES1 0.0000 @BOND 1 1 59 un 2 1 60 un 3 1 61 1 4 1 131 un 5 1 132 un 6 1 135 un 7 2 3 un 8 2 60 un 9 2 64 un 10 3 4 un 11 3 11 un 12 4 5 1 13 4 6 un 14 6 7 1 15 6 8 un 16 8 9 un 17 8 13 1 18 9 10 1 19 9 11 un 20 11 12 1 21 13 14 1 22 13 15 1 23 13 16 1 24 16 17 un 25 16 22 un 26 17 18 un 27 17 27 1 28 18 19 1 29 18 20 un 30 20 21 un 31 20 31 1 32 21 22 un 33 21 35 1 34 22 23 1 35 23 24 1 36 23 25 1 37 23 26 1 38 27 28 1 39 27 29 1 40 27 30 1 41 31 32 1 42 31 33 1 43 31 34 1 44 35 36 1 45 35 37 1 46 35 38 1 47 38 39 un 48 38 46 un 49 39 40 1 50 39 41 un 51 41 42 1 52 41 43 un 53 43 44 un 54 43 48 un 55 44 45 1 56 44 46 un 57 46 47 1 58 48 65 un 59 48 66 un 60 49 50 1 61 49 51 un 62 49 59 un 63 51 52 1 64 51 53 un 65 53 54 1 66 53 55 un 67 55 56 1 68 55 57 un 69 57 58 1 70 57 59 un 71 61 62 1 72 61 63 1 73 64 133 un 74 65 67 un 75 66 67 un 76 67 125 un 77 67 126 un 78 67 127 1 79 67 136 un 80 68 69 un 81 68 126 un 82 68 130 un 83 69 70 un 84 69 77 un 85 70 71 1 86 70 72 un 87 72 73 1 88 72 74 un 89 74 75 un 90 74 79 1 91 75 76 1 92 75 77 un 93 77 78 1 94 79 80 1 95 79 81 1 96 79 82 1 97 82 83 un 98 82 88 un 99 83 84 un 100 83 93 1 101 84 85 1 102 84 86 un 103 86 87 un 104 86 97 1 105 87 88 un 106 87 101 1 107 88 89 1 108 89 90 1 109 89 91 1 110 89 92 1 111 93 94 1 112 93 95 1 113 93 96 1 114 97 98 1 115 97 99 1 116 97 100 1 117 101 102 1 118 101 103 1 119 101 104 1 120 104 105 un 121 104 112 un 122 105 106 1 123 105 107 un 124 107 108 1 125 107 109 un 126 109 110 un 127 109 114 un 128 110 111 1 129 110 112 un 130 112 113 1 131 114 131 un 132 114 132 un 133 115 116 1 134 115 117 un 135 115 125 un 136 117 118 1 137 117 119 un 138 119 120 1 139 119 121 un 140 121 122 1 141 121 123 un 142 123 124 1 143 123 125 un 144 127 128 1 145 127 129 1 146 130 134 un @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 @CRYSIN 40.0580 5.9102 24.1420 90.0000 111.7230 90.0000 15 1