@MOLECULE 129 110 120 5 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 Mn1 4.9038 3.4825 0.6296 Mn 1 RES1 0.0000 2 Mn2 3.1384 3.8280 5.0283 Mn 1 RES1 0.0000 3 O1 5.3627 4.6077 -1.3330 O.co2 1 RES1 0.0000 4 O2 6.0142 4.4457 -3.4639 O.co2 1 RES1 0.0000 5 O3 4.6390 1.3897 1.4332 O.co2 1 RES1 0.0000 6 O4 4.5614 -0.7928 0.9780 O.co2 1 RES1 0.0000 7 O5 6.3918 -0.7223 -3.8472 O.3 1 RES1 0.0000 8 H5O 6.6721 -0.3774 -4.4778 H 1 RES1 0.0000 9 O6 4.1966 4.1718 2.8757 O.co2 1 RES1 0.0000 10 O7 4.4971 5.6200 1.2389 O.co2 1 RES1 0.0000 11 O8 2.5415 5.2803 6.9250 O.co2 1 RES1 0.0000 12 O9 2.0250 7.3791 7.5463 O.co2 1 RES1 0.0000 13 O10 3.6617 10.0661 3.5918 O.3 1 RES1 0.0000 14 H10O 3.8898 10.1345 2.8003 H 1 RES1 0.0000 15 O1W 6.9134 3.8167 1.4135 O.3 1 RES1 0.0000 16 H1WA 7.5686 3.4773 1.1779 H 1 RES1 0.0000 17 H1WB 7.1297 4.6262 1.4174 H 1 RES1 0.0000 18 O2W 2.7104 3.2501 0.2331 O.3 1 RES1 0.0000 19 H2WA 2.5926 2.5281 -0.1693 H 1 RES1 0.0000 20 H2WB 2.4527 3.7731 -0.2986 H 1 RES1 0.0000 21 O3W 5.2025 3.4803 5.7037 O.3 1 RES1 0.0000 22 H3WA 5.5291 2.7719 6.1359 H 1 RES1 0.0000 23 H3WB 5.9119 3.6115 5.2112 H 1 RES1 0.0000 24 O4W 0.9810 3.9822 4.2602 O.3 1 RES1 0.0000 25 H4WA 0.8136 3.6078 3.6521 H 1 RES1 0.0000 26 H4WB 0.6877 4.7227 3.9906 H 1 RES1 0.0000 27 O5W 3.1109 1.9333 3.8737 O.3 1 RES1 0.0000 28 H5WA 3.1482 1.2173 4.2480 H 1 RES1 0.0000 29 H5WB 3.6568 1.7133 3.2668 H 1 RES1 0.0000 30 N1 5.3556 2.0359 -0.9840 N.2 1 RES1 0.0000 31 N2 3.3411 6.0653 4.5539 N.2 1 RES1 0.0000 32 C1 5.7293 2.4472 -2.1950 C.2 1 RES1 0.0000 33 C2 6.0806 1.5778 -3.2103 C.2 1 RES1 0.0000 34 H2A 6.3520 1.9053 -4.0594 H 1 RES1 0.0000 35 C3 6.0268 0.2026 -2.9531 C.2 1 RES1 0.0000 36 C4 5.5734 -0.2316 -1.6926 C.2 1 RES1 0.0000 37 H4A 5.4860 -1.1575 -1.4999 H 1 RES1 0.0000 38 C5 5.2608 0.7170 -0.7475 C.2 1 RES1 0.0000 39 C6 5.7074 3.9548 -2.3625 C.2 1 RES1 0.0000 40 C7 4.7861 0.4031 0.6623 C.2 1 RES1 0.0000 41 C8 2.9664 7.0285 5.4066 C.2 1 RES1 0.0000 42 C9 3.0470 8.3786 5.1291 C.2 1 RES1 0.0000 43 H9A 2.7533 9.0253 5.7603 H 1 RES1 0.0000 44 C10 3.5736 8.7698 3.8894 C.2 1 RES1 0.0000 45 C11 3.9896 7.7741 3.0136 C.2 1 RES1 0.0000 46 H11A 4.3812 8.0021 2.1783 H 1 RES1 0.0000 47 C12 3.8279 6.4575 3.3671 C.2 1 RES1 0.0000 48 C13 2.4620 6.5376 6.7399 C.2 1 RES1 0.0000 49 C14 4.2007 5.3420 2.4339 C.2 1 RES1 0.0000 50 Mn1 0.2130 4.4221 13.1313 Mn 1 RES1 0.0000 51 Mn2 1.9785 4.0766 8.7325 Mn 1 RES1 0.0000 52 O1 -0.2458 3.2969 15.0938 O.co2 1 RES1 0.0000 53 O2 -0.8973 3.4590 17.2247 O.co2 1 RES1 0.0000 54 O3 0.4778 6.5150 12.3276 O.co2 1 RES1 0.0000 55 O4 0.5555 8.6974 12.7828 O.co2 1 RES1 0.0000 56 O5 -1.2750 8.6270 17.6081 O.3 1 RES1 0.0000 57 H5O -1.5553 8.2821 18.2386 H 1 RES1 0.0000 58 O6 0.9202 3.7329 10.8851 O.co2 1 RES1 0.0000 59 O7 0.6197 2.2847 12.5219 O.co2 1 RES1 0.0000 60 O8 2.5754 2.6243 6.8358 O.co2 1 RES1 0.0000 61 O9 3.0918 0.5255 6.2145 O.co2 1 RES1 0.0000 62 O10 1.4552 -2.1614 10.1690 O.3 1 RES1 0.0000 63 H10O 1.2270 -2.2298 10.9605 H 1 RES1 0.0000 64 O1W -1.7966 4.0880 12.3473 O.3 1 RES1 0.0000 65 H1WA -2.4518 4.4273 12.5829 H 1 RES1 0.0000 66 H1WB -2.0129 3.2784 12.3434 H 1 RES1 0.0000 67 O2W 2.4064 4.6546 13.5277 O.3 1 RES1 0.0000 68 H2WA 2.5242 5.3765 13.9301 H 1 RES1 0.0000 69 H2WB 2.6641 4.1315 14.0594 H 1 RES1 0.0000 70 O3W -0.0857 4.4243 8.0571 O.3 1 RES1 0.0000 71 H3WA -0.4123 5.1327 7.6249 H 1 RES1 0.0000 72 H3WB -0.7951 4.2932 8.5496 H 1 RES1 0.0000 73 O4W 4.1358 3.9224 9.5006 O.3 1 RES1 0.0000 74 H4WA 4.3032 4.2968 10.1087 H 1 RES1 0.0000 75 H4WB 4.4291 3.1820 9.7702 H 1 RES1 0.0000 76 O5W 2.0059 5.9714 9.8871 O.3 1 RES1 0.0000 77 H5WA 1.9686 6.6873 9.5128 H 1 RES1 0.0000 78 H5WB 1.4600 6.1913 10.4940 H 1 RES1 0.0000 79 N1 -0.2387 5.8688 14.7448 N.2 1 RES1 0.0000 80 N2 1.7757 1.8394 9.2069 N.2 1 RES1 0.0000 81 C1 -0.6125 5.4575 15.9558 C.2 1 RES1 0.0000 82 C2 -0.9638 6.3269 16.9711 C.2 1 RES1 0.0000 83 H2A -1.2352 5.9993 17.8202 H 1 RES1 0.0000 84 C3 -0.9099 7.7021 16.7139 C.2 1 RES1 0.0000 85 C4 -0.4565 8.1362 15.4534 C.2 1 RES1 0.0000 86 H4A -0.3691 9.0621 15.2607 H 1 RES1 0.0000 87 C5 -0.1439 7.1877 14.5083 C.2 1 RES1 0.0000 88 C6 -0.5905 3.9498 16.1233 C.2 1 RES1 0.0000 89 C7 0.3307 7.5015 13.0985 C.2 1 RES1 0.0000 90 C8 2.1505 0.8762 8.3542 C.2 1 RES1 0.0000 91 C9 2.0699 -0.4740 8.6317 C.2 1 RES1 0.0000 92 H9A 2.3636 -1.1207 8.0005 H 1 RES1 0.0000 93 C10 1.5432 -0.8651 9.8715 C.2 1 RES1 0.0000 94 C11 1.1272 0.1306 10.7472 C.2 1 RES1 0.0000 95 H11A 0.7356 -0.0975 11.5825 H 1 RES1 0.0000 96 C12 1.2889 1.4472 10.3937 C.2 1 RES1 0.0000 97 C13 2.6548 1.3670 7.0209 C.2 1 RES1 0.0000 98 C14 0.9161 2.5627 11.3269 C.2 1 RES1 0.0000 99 O6W 7.5231 0.3149 -6.0824 O.3 2 RES2 0.0000 100 H6WA 7.4372 -0.4885 -6.4318 H 2 RES2 0.0000 101 H6WB 8.3210 0.2490 -6.0369 H 2 RES2 0.0000 102 O7W 7.0034 4.7258 -5.9860 O.3 3 RES3 0.0000 103 H7WA 6.7143 4.4476 -5.1121 H 3 RES3 0.0000 104 H7WB 7.7488 5.3482 -5.8084 H 3 RES3 0.0000 105 O7W -1.8866 3.1789 19.7468 O.3 4 RES4 0.0000 106 H7WA -1.5974 3.4571 18.8729 H 4 RES4 0.0000 107 H7WB -2.6319 2.5564 19.5692 H 4 RES4 0.0000 108 O6W -2.4063 7.5897 19.8432 O.3 5 RES5 0.0000 109 H6WA -2.3203 8.3932 20.1926 H 5 RES5 0.0000 110 H6WB -3.2042 7.6557 19.7977 H 5 RES5 0.0000 @BOND 1 1 3 un 2 1 5 un 3 1 9 un 4 1 10 un 5 1 15 1 6 1 18 1 7 1 30 un 8 2 9 un 9 2 11 un 10 2 21 1 11 2 24 1 12 2 27 1 13 2 31 un 14 2 60 un 15 3 39 un 16 4 39 un 17 5 40 un 18 6 40 un 19 7 8 1 20 7 35 1 21 9 49 un 22 10 49 un 23 11 48 un 24 11 51 un 25 12 48 un 26 13 14 1 27 13 44 1 28 15 16 1 29 15 17 1 30 18 19 1 31 18 20 1 32 21 22 1 33 21 23 1 34 24 25 1 35 24 26 1 36 27 28 1 37 27 29 1 38 30 32 un 39 30 38 un 40 31 41 un 41 31 47 un 42 32 33 un 43 32 39 un 44 33 34 1 45 33 35 un 46 35 36 un 47 36 37 1 48 36 38 un 49 38 40 un 50 41 42 un 51 41 48 un 52 42 43 1 53 42 44 un 54 44 45 un 55 45 46 1 56 45 47 un 57 47 49 un 58 50 52 un 59 50 54 un 60 50 58 un 61 50 59 un 62 50 64 1 63 50 67 1 64 50 79 un 65 51 58 un 66 51 60 un 67 51 70 1 68 51 73 1 69 51 76 1 70 51 80 un 71 52 88 un 72 53 88 un 73 54 89 un 74 55 89 un 75 56 57 1 76 56 84 1 77 58 98 un 78 59 98 un 79 60 97 un 80 61 97 un 81 62 63 1 82 62 93 1 83 64 65 1 84 64 66 1 85 67 68 1 86 67 69 1 87 70 71 1 88 70 72 1 89 73 74 1 90 73 75 1 91 76 77 1 92 76 78 1 93 79 81 un 94 79 87 un 95 80 90 un 96 80 96 un 97 81 82 un 98 81 88 un 99 82 83 1 100 82 84 un 101 84 85 un 102 85 86 1 103 85 87 un 104 87 89 un 105 90 91 un 106 90 97 un 107 91 92 1 108 91 93 un 109 93 94 un 110 94 95 1 111 94 96 un 112 96 98 un 113 99 100 1 114 99 101 1 115 102 103 1 116 102 104 1 117 105 106 1 118 105 107 1 119 108 109 1 120 108 110 1 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 2 RES2 99 GROUP 0 **** **** 0 3 RES3 102 GROUP 0 **** **** 0 4 RES4 105 GROUP 0 **** **** 0 5 RES5 108 GROUP 0 **** **** 0 @CRYSIN 6.6765 10.9615 14.1513 102.3090 95.0970 91.5810 2 1