@MOLECULE New_Global_Publ_Block 138 155 6 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 -2.7379 3.8639 9.9772 C.2 1 RES1 0.0000 2 H1 -1.9408 4.1376 10.3708 H 1 RES1 0.0000 3 C2 -2.7903 3.7658 8.5965 C.2 1 RES1 0.0000 4 H2 -2.0351 3.9479 8.0871 H 1 RES1 0.0000 5 C3 -3.9744 3.3948 7.9796 C.2 1 RES1 0.0000 6 C4 -5.0322 3.0629 8.8036 C.2 1 RES1 0.0000 7 H4 -5.8369 2.7745 8.4363 H 1 RES1 0.0000 8 C5 -4.8942 3.1589 10.1712 C.2 1 RES1 0.0000 9 H5 -5.6164 2.9145 10.7039 H 1 RES1 0.0000 10 C6 -4.1004 3.4067 6.5051 C.2 1 RES1 0.0000 11 C7 -3.0333 3.1638 5.6620 C.2 1 RES1 0.0000 12 H7 -2.1937 2.9747 6.0129 H 1 RES1 0.0000 13 C8 -3.2236 3.2044 4.2974 C.2 1 RES1 0.0000 14 H8 -2.4913 3.0391 3.7507 H 1 RES1 0.0000 15 C9 -5.4194 3.7028 4.5188 C.2 1 RES1 0.0000 16 H9 -6.2470 3.8919 4.1376 H 1 RES1 0.0000 17 C10 -5.3250 3.6839 5.8976 C.2 1 RES1 0.0000 18 H10 -6.0771 3.8548 6.4186 H 1 RES1 0.0000 19 C11 -0.8645 4.8244 13.7367 C.2 1 RES1 0.0000 20 H11 -1.2638 5.6057 14.0436 H 1 RES1 0.0000 21 C12 0.4972 4.7131 13.8404 C.2 1 RES1 0.0000 22 H12 0.9927 5.4097 14.2074 H 1 RES1 0.0000 23 C13 1.1342 3.5740 13.4033 C.2 1 RES1 0.0000 24 C14 0.3237 2.5820 12.8995 C.2 1 RES1 0.0000 25 H14 0.6961 1.7811 12.6088 H 1 RES1 0.0000 26 C15 -1.0361 2.7766 12.8259 C.2 1 RES1 0.0000 27 H15 -1.5598 2.0919 12.4772 H 1 RES1 0.0000 28 Mn1 -3.8422 4.1811 12.9734 Mn 1 RES1 0.0000 29 N1 -3.7789 3.5845 10.7725 N.2 1 RES1 0.0000 30 N2 -4.3948 3.4648 3.7085 N.2 1 RES1 0.0000 31 N3 -1.6462 3.8863 13.2254 N.2 1 RES1 0.0000 32 O1W -6.0215 4.3189 12.8619 O.3 1 RES1 0.0000 33 H1W -6.4076 4.9357 12.4826 H 1 RES1 0.0000 34 H2W -6.4047 4.2503 13.5787 H 1 RES1 0.0000 35 O2W -4.0924 2.0751 13.5374 O.3 1 RES1 0.0000 36 H3W -4.8528 1.7783 13.5035 H 1 RES1 0.0000 37 H4W -3.8107 1.8210 14.2666 H 1 RES1 0.0000 38 O3W -4.0845 4.8734 15.0076 O.3 1 RES1 0.0000 39 H5W -4.7394 4.5387 15.3654 H 1 RES1 0.0000 40 H6W -3.5282 4.9238 15.6099 H 1 RES1 0.0000 41 O4W -3.5360 6.2533 12.3751 O.3 1 RES1 0.0000 42 H7W -3.4942 6.4500 11.5798 H 1 RES1 0.0000 43 H8W -3.8527 6.9261 12.7217 H 1 RES1 0.0000 44 C11 4.6071 2.1766 13.1306 C.2 1 RES1 0.0000 45 H11 5.0064 1.3953 12.8238 H 1 RES1 0.0000 46 C12 3.2455 2.2879 13.0269 C.2 1 RES1 0.0000 47 H12 2.7500 1.5913 12.6599 H 1 RES1 0.0000 48 C13 2.6085 3.4270 13.4640 C.2 1 RES1 0.0000 49 C14 3.4190 4.4190 13.9678 C.2 1 RES1 0.0000 50 H14 3.0466 5.2199 14.2585 H 1 RES1 0.0000 51 C15 4.7787 4.2244 14.0414 C.2 1 RES1 0.0000 52 H15 5.3024 4.9091 14.3901 H 1 RES1 0.0000 53 N3 5.3889 3.1147 13.6419 N.2 1 RES1 0.0000 54 C1 6.4805 3.1371 16.8901 C.2 1 RES1 0.0000 55 H1 5.6834 2.8634 16.4965 H 1 RES1 0.0000 56 C2 6.5330 3.2352 18.2709 C.2 1 RES1 0.0000 57 H2 5.7778 3.0531 18.7803 H 1 RES1 0.0000 58 C3 7.7170 3.6062 18.8877 C.2 1 RES1 0.0000 59 C4 8.7749 3.9381 18.0637 C.2 1 RES1 0.0000 60 H4 9.5796 4.2265 18.4310 H 1 RES1 0.0000 61 C5 8.6369 3.8421 16.6962 C.2 1 RES1 0.0000 62 H5 9.3590 4.0865 16.1634 H 1 RES1 0.0000 63 C6 7.8430 3.5943 20.3622 C.2 1 RES1 0.0000 64 C7 6.7760 3.8372 21.2053 C.2 1 RES1 0.0000 65 H7 5.9364 4.0263 20.8544 H 1 RES1 0.0000 66 C8 6.9663 3.7966 22.5699 C.2 1 RES1 0.0000 67 H8 6.2340 3.9619 23.1166 H 1 RES1 0.0000 68 C9 9.1620 3.2982 22.3485 C.2 1 RES1 0.0000 69 H9 9.9897 3.1091 22.7298 H 1 RES1 0.0000 70 C10 9.0676 3.3171 20.9697 C.2 1 RES1 0.0000 71 H10 9.8198 3.1462 20.4487 H 1 RES1 0.0000 72 Mn1 7.5848 2.8199 13.8939 Mn 1 RES1 0.0000 73 N1 7.5216 3.4165 16.0949 N.2 1 RES1 0.0000 74 N2 8.1375 3.5362 23.1588 N.2 1 RES1 0.0000 75 O1W 9.7641 2.6821 14.0054 O.3 1 RES1 0.0000 76 H1W 10.1503 2.0653 14.3848 H 1 RES1 0.0000 77 H2W 10.1474 2.7507 13.2886 H 1 RES1 0.0000 78 O2W 7.8351 4.9259 13.3300 O.3 1 RES1 0.0000 79 H3W 8.5955 5.2227 13.3638 H 1 RES1 0.0000 80 H4W 7.5533 5.1800 12.6008 H 1 RES1 0.0000 81 O3W 7.8272 2.1276 11.8598 O.3 1 RES1 0.0000 82 H5W 8.4821 2.4623 11.5019 H 1 RES1 0.0000 83 H6W 7.2709 2.0772 11.2574 H 1 RES1 0.0000 84 O4W 7.2787 0.7477 14.4922 O.3 1 RES1 0.0000 85 H7W 7.2369 0.5510 15.2875 H 1 RES1 0.0000 86 H8W 7.5954 0.0749 14.1456 H 1 RES1 0.0000 87 C16 7.3721 2.2515 8.5129 C.2 2 RES2 0.0000 88 H16 8.2566 2.3439 8.7802 H 2 RES2 0.0000 89 C17 7.1042 2.2669 7.1545 C.2 2 RES2 0.0000 90 H17 7.7947 2.3691 6.5395 H 2 RES2 0.0000 91 C18 5.8024 2.1283 6.7257 C.2 2 RES2 0.0000 92 C19 4.8375 1.9897 7.7101 C.2 2 RES2 0.0000 93 H19 3.9422 1.8987 7.4745 H 2 RES2 0.0000 94 C20 5.2028 1.9862 9.0417 C.2 2 RES2 0.0000 95 H20 4.5355 1.8882 9.6803 H 2 RES2 0.0000 96 C21 5.4475 2.1199 5.2832 C.2 2 RES2 0.0000 97 C22 6.4037 1.9162 4.3071 C.2 2 RES2 0.0000 98 H22 7.2952 1.8070 4.5460 H 2 RES2 0.0000 99 C23 6.0370 1.8742 2.9879 C.2 2 RES2 0.0000 100 H23 6.7022 1.7271 2.3563 H 2 RES2 0.0000 101 C24 3.8815 2.2466 3.4898 C.2 2 RES2 0.0000 102 H24 2.9995 2.3698 3.2214 H 2 RES2 0.0000 103 C25 4.1618 2.3005 4.8302 C.2 2 RES2 0.0000 104 H25 3.4775 2.4602 5.4379 H 2 RES2 0.0000 105 N5 6.4577 2.1157 9.4608 N.2 2 RES2 0.0000 106 N6 4.7978 2.0289 2.5551 N.2 2 RES2 0.0000 107 C26 0.0526 2.9194 2.9839 C.2 3 RES3 0.0000 108 C27 0.3721 2.8655 4.4436 C.2 3 RES3 0.0000 109 C28 0.4982 4.0200 5.1894 C.2 3 RES3 0.0000 110 H28 0.4071 4.8433 4.7663 H 3 RES3 0.0000 111 C29 0.7567 3.9864 6.5470 C.2 3 RES3 0.0000 112 H29 0.8320 4.7831 7.0204 H 3 RES3 0.0000 113 C30 0.9032 2.7689 7.2115 C.2 3 RES3 0.0000 114 C31 0.7930 1.6004 6.4651 C.2 3 RES3 0.0000 115 H31 0.8962 0.7750 6.8807 H 3 RES3 0.0000 116 C32 0.5288 1.6585 5.1104 C.2 3 RES3 0.0000 117 H32 0.4546 0.8653 4.6319 H 3 RES3 0.0000 118 N4 1.1554 2.7143 8.5599 N.3 3 RES3 0.0000 119 H4A 1.1993 3.4893 8.9307 H 3 RES3 0.0000 120 H4B 1.2870 1.9358 8.9038 H 3 RES3 0.0000 121 O5 -0.0103 1.8343 2.3495 O.co2 3 RES3 0.0000 122 O6 -0.1802 4.0375 2.4608 O.co2 3 RES3 0.0000 123 Cl1 10.1298 2.7367 3.1757 Cl 4 RES4 0.0000 124 O1A 9.4471 3.5845 2.5631 O.3 4 RES4 0.0000 125 O2A 10.3144 2.9474 4.4734 O.3 4 RES4 0.0000 126 O3A 11.4202 2.7304 2.5363 O.3 4 RES4 0.0000 127 O4A 9.5682 1.4044 2.9715 O.3 4 RES4 0.0000 128 Cl2 10.2211 2.7143 3.1892 Cl 4 RES4 0.0000 129 O1B 10.9386 3.8919 2.8641 O.3 4 RES4 0.0000 130 O2B 9.5930 2.9614 4.4761 O.3 4 RES4 0.0000 131 O3B 11.1566 1.7040 3.3262 O.3 4 RES4 0.0000 132 O4B 9.2210 2.5204 2.2810 O.3 4 RES4 0.0000 133 O5W 1.2356 6.3401 2.3219 O.3 5 RES5 0.0000 134 H9W 0.8141 7.0682 2.4503 H 5 RES5 0.0000 135 H10W 0.7164 5.6820 2.4610 H 5 RES5 0.0000 136 O6W -6.4072 0.8709 13.3168 O.3 6 RES6 0.0000 137 H11W -6.9447 1.4513 13.6271 H 6 RES6 0.0000 138 H12W -6.8617 0.3367 12.8399 H 6 RES6 0.0000 @BOND 1 1 2 1 2 1 3 un 3 1 29 un 4 3 4 1 5 3 5 un 6 5 6 un 7 5 10 un 8 6 7 1 9 6 8 un 10 8 9 1 11 8 29 un 12 10 11 un 13 10 17 un 14 11 12 1 15 11 13 un 16 13 14 1 17 13 30 un 18 15 16 1 19 15 17 un 20 15 30 un 21 17 18 1 22 19 20 1 23 19 21 un 24 19 31 un 25 21 22 1 26 21 23 un 27 23 24 un 28 23 48 un 29 24 25 1 30 24 26 un 31 26 27 1 32 26 31 un 33 28 29 un 34 28 31 un 35 28 32 1 36 28 35 1 37 28 38 1 38 28 41 1 39 32 33 1 40 32 34 1 41 35 36 1 42 35 37 1 43 38 39 1 44 38 40 1 45 41 42 1 46 41 43 1 47 44 45 1 48 44 46 un 49 44 53 un 50 46 47 1 51 46 48 un 52 48 49 un 53 49 50 1 54 49 51 un 55 51 52 1 56 51 53 un 57 53 72 un 58 54 55 1 59 54 56 un 60 54 73 un 61 56 57 1 62 56 58 un 63 58 59 un 64 58 63 un 65 59 60 1 66 59 61 un 67 61 62 1 68 61 73 un 69 63 64 un 70 63 70 un 71 64 65 1 72 64 66 un 73 66 67 1 74 66 74 un 75 68 69 1 76 68 70 un 77 68 74 un 78 70 71 1 79 72 73 un 80 72 75 1 81 72 78 1 82 72 81 1 83 72 84 1 84 75 76 1 85 75 77 1 86 78 79 1 87 78 80 1 88 81 82 1 89 81 83 1 90 84 85 1 91 84 86 1 92 87 88 1 93 87 89 un 94 87 105 un 95 89 90 1 96 89 91 un 97 91 92 un 98 91 96 un 99 92 93 1 100 92 94 un 101 94 95 1 102 94 105 un 103 96 97 un 104 96 103 un 105 97 98 1 106 97 99 un 107 99 100 1 108 99 106 un 109 101 102 1 110 101 103 un 111 101 106 un 112 103 104 1 113 107 108 un 114 107 121 un 115 107 122 un 116 108 109 un 117 108 116 un 118 109 110 1 119 109 111 un 120 111 112 1 121 111 113 un 122 113 114 un 123 113 118 1 124 114 115 1 125 114 116 un 126 116 117 1 127 118 119 1 128 118 120 1 129 123 124 1 130 123 125 1 131 123 126 1 132 123 127 1 133 123 129 1 134 123 130 1 135 123 131 1 136 123 132 1 137 124 128 1 138 124 129 1 139 124 132 1 140 125 128 1 141 125 130 1 142 126 128 1 143 126 129 1 144 126 131 1 145 127 128 1 146 127 131 1 147 127 132 1 148 128 129 1 149 128 130 1 150 128 131 1 151 128 132 1 152 133 134 1 153 133 135 1 154 136 137 1 155 136 138 1 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 2 RES2 87 GROUP 0 **** **** 0 3 RES3 107 GROUP 0 **** **** 0 4 RES4 123 GROUP 0 **** **** 0 5 RES5 133 GROUP 0 **** **** 0 6 RES6 136 GROUP 0 **** **** 0 @CRYSIN 19.4565 7.0010 31.1252 90.0000 120.3220 90.0000 14 1