@MOLECULE [(2R,3S,4S)-5-[3-(2-BLAHethoxy)-7,8-dimethyl-2,4-dioxo-benzo[g]pteridine-1,5-diium-9a-id-10-yl]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 131 137 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -14.9893 4.7815 -0.3093 P.3 1 UNL1 0.3497 2 N -8.1026 -1.0831 0.5517 N.ar 1 UNL1 -0.6462 3 C -6.7276 -0.9527 0.7915 C.ar 1 UNL1 0.7167 4 O -6.2614 -0.0440 1.4219 O.2 1 UNL1 -0.4012 5 N -5.9135 -2.0135 0.2799 N.ar 1 UNL1 -0.4949 6 C -6.2803 -3.0113 -0.6435 C.ar 1 UNL1 0.5776 7 O -5.4752 -3.7157 -1.1852 O.2 1 UNL1 -0.3632 8 N -8.2630 -4.1000 -1.5033 N.ar 1 UNL1 -0.1698 9 C -10.1648 -5.2681 -2.3703 C.ar 1 UNL1 -0.0709 10 C -11.5267 -5.4165 -2.5170 C.ar 1 UNL1 -0.0445 11 C -12.4035 -4.4557 -1.9466 C.ar 1 UNL1 0.1225 12 C -11.9024 -3.3788 -1.2362 C.ar 1 UNL1 -0.2875 13 C 9.9255 2.9195 -0.6498 C.ar 1 UNL1 -0.2704 14 C -10.8259 -1.2750 0.4828 C.3 1 UNL1 -0.1532 15 C -8.5932 -2.0861 -0.1503 C.ar 1 UNL1 0.3926 16 N -9.9695 -2.1970 -0.2819 N.ar 1 UNL1 -0.2877 17 O -16.2538 5.1468 0.2971 O.2 1 UNL1 -0.2333 18 C -11.1343 0.0336 -0.2769 C.3 1 UNL1 0.1182 19 O -9.9952 0.8228 -0.4928 O.3 1 UNL1 -0.5927 20 O -14.9088 4.6793 -1.9051 O.3 1 UNL1 -0.3668 21 C -12.1369 0.8432 0.5928 C.3 1 UNL1 0.0409 22 O -13.3375 0.0993 0.5595 O.3 1 UNL1 -0.5775 23 O -13.7957 5.7697 0.0301 O.3 1 UNL1 -0.2932 24 C -12.3579 2.2876 0.0922 C.3 1 UNL1 0.0723 25 O -11.2011 3.0636 0.3122 O.3 1 UNL1 -0.5699 26 C -7.7704 -3.1194 -0.8102 C.ar 1 UNL1 -0.0698 27 C -13.4599 2.9726 0.9293 C.3 1 UNL1 -0.0452 28 O -14.5326 3.2784 0.0339 O.3 1 UNL1 -0.3359 29 C -9.6347 -4.1814 -1.6360 C.ar 1 UNL1 -0.0257 30 C -12.0702 -6.5834 -3.2658 C.3 1 UNL1 -0.4387 31 C -13.8749 -4.6051 -2.1121 C.3 1 UNL1 -0.4592 32 C -10.5140 -3.2309 -1.0451 C.ar 1 UNL1 0.1799 33 C -3.9551 -2.3907 1.4875 C.3 1 UNL1 -0.0884 34 O -4.5516 -1.7516 0.3296 O.3 1 UNL1 -0.0713 35 C 8.7352 3.5871 -0.6518 C.ar 1 UNL1 -0.1924 36 C 9.9425 1.5404 -0.3277 C.ar 1 UNL1 -0.1071 37 C 8.7506 0.8877 -0.0393 C.ar 1 UNL1 0.3073 38 C 7.4868 1.5428 -0.0837 C.ar 1 UNL1 -0.2148 39 C 7.5035 2.9286 -0.3581 C.ar 1 UNL1 0.1050 40 C 6.2185 0.9042 0.1345 C.ar 1 UNL1 0.2682 41 C 5.0539 1.6924 0.1997 C.ar 1 UNL1 -0.1149 42 C 5.1001 3.0772 -0.0538 C.ar 1 UNL1 -0.2341 43 C 6.2976 3.6749 -0.3420 C.ar 1 UNL1 -0.2357 44 S 11.4899 3.8996 -0.8077 S.3 1 UNL1 1.6361 45 S 3.5499 4.0587 -0.3205 S.3 1 UNL1 1.6368 46 N 3.7368 1.1342 0.4451 N.pl3 1 UNL1 -0.3873 47 N 11.2427 0.8909 -0.2761 N.pl3 1 UNL1 -0.3874 48 O 12.8772 4.8459 -1.0772 O.3 1 UNL1 -0.8480 49 N 6.1242 -0.4743 0.1840 N.pl3 1 UNL1 -0.5934 50 O 10.6309 5.0046 -1.7755 O.3 1 UNL1 -0.7485 51 O 12.0981 2.8954 -2.0452 O.3 1 UNL1 -0.7867 52 O 2.1764 5.0458 -0.4951 O.3 1 UNL1 -0.8487 53 O 4.4243 5.4619 0.0824 O.3 1 UNL1 -0.7499 54 O 2.9366 3.7004 1.2294 O.3 1 UNL1 -0.7853 55 N 11.1773 -0.3881 -0.9522 N.pl3 1 UNL1 -0.4290 56 N 3.7410 0.3116 1.6380 N.pl3 1 UNL1 -0.4284 57 C 2.4183 -0.1573 1.9555 C.ar 1 UNL1 0.1415 58 C 12.4275 -1.1049 -0.8702 C.ar 1 UNL1 0.1229 59 O 8.7345 -0.4105 0.3530 O.3 1 UNL1 -0.5359 60 C 2.3549 -1.2273 2.8613 C.ar 1 UNL1 -0.2156 61 C 1.1283 -1.8286 3.1188 C.ar 1 UNL1 -0.0991 62 C -0.0330 -1.3783 2.4912 C.ar 1 UNL1 -0.3709 63 C 0.0319 -0.2915 1.6324 C.ar 1 UNL1 -0.1076 64 C 1.2516 0.3263 1.3594 C.ar 1 UNL1 -0.2200 65 C 12.3528 -2.4756 -1.1530 C.ar 1 UNL1 -0.2025 66 C 13.4904 -3.2634 -1.0132 C.ar 1 UNL1 -0.1048 67 C 14.6938 -2.7025 -0.5890 C.ar 1 UNL1 -0.3572 68 C 14.7669 -1.3392 -0.3396 C.ar 1 UNL1 -0.1162 69 C 13.6391 -0.5305 -0.4814 C.ar 1 UNL1 -0.2149 70 S -1.6052 -2.1780 3.0131 S.3 1 UNL1 1.3480 71 S 16.1904 -3.7757 -0.6033 S.3 1 UNL1 1.3552 72 O -2.7784 -3.1903 3.6827 O.3 1 UNL1 -0.7977 73 O -0.9315 -3.6728 2.4334 O.3 1 UNL1 -0.7918 74 C -2.5724 -1.7588 1.4796 C.3 1 UNL1 -0.4956 75 O 17.3276 -5.0209 -0.6998 O.3 1 UNL1 -0.8004 76 O 15.3025 -4.9063 0.3728 O.3 1 UNL1 -0.7866 77 C 17.0737 -2.9210 0.7701 C.3 1 UNL1 -0.6398 78 H 8.6705 4.6552 -0.8890 H 1 UNL1 0.1859 79 H -0.8562 0.1172 1.1492 H 1 UNL1 0.1487 80 H 1.2826 1.1869 0.6920 H 1 UNL1 0.1746 81 H 11.4114 -2.9171 -1.4752 H 1 UNL1 0.1646 82 H 13.4154 -4.3311 -1.2400 H 1 UNL1 0.1620 83 H 15.6995 -0.8628 -0.0354 H 1 UNL1 0.1459 84 H 13.7167 0.5409 -0.3015 H 1 UNL1 0.1710 85 H 6.3750 4.7461 -0.5525 H 1 UNL1 0.1847 86 H -2.7547 -4.1354 3.4918 H 1 UNL1 0.3502 87 H -0.1916 -3.6177 1.8245 H 1 UNL1 0.3581 88 H 3.4725 0.5036 -0.3351 H 1 UNL1 0.2784 89 H -2.0198 -2.0638 0.5726 H 1 UNL1 0.1715 90 H -4.5405 -2.1599 2.3979 H 1 UNL1 0.1651 91 H -2.6780 -0.6555 1.4336 H 1 UNL1 0.1803 92 H 11.4961 0.6958 0.7094 H 1 UNL1 0.2775 93 H 17.1981 -5.8211 -0.1803 H 1 UNL1 0.3497 94 H 13.4621 4.6312 -1.8076 H 1 UNL1 0.3552 95 H 14.5804 -4.5571 0.8989 H 1 UNL1 0.3550 96 H 11.1950 5.7027 -2.1518 H 1 UNL1 0.3661 97 H 17.8294 -3.5950 1.1974 H 1 UNL1 0.1873 98 H 6.9723 -1.0004 0.2629 H 1 UNL1 0.3139 99 H 17.6064 -2.0483 0.3842 H 1 UNL1 0.1707 100 H 5.3191 -0.8729 0.6350 H 1 UNL1 0.3144 101 H 16.4184 -2.6075 1.5841 H 1 UNL1 0.1647 102 H 11.9287 1.9568 -1.9041 H 1 UNL1 0.3774 103 H 1.5838 5.1743 0.2487 H 1 UNL1 0.3551 104 H 3.8649 6.2567 0.1325 H 1 UNL1 0.3654 105 H 3.0851 2.7870 1.5002 H 1 UNL1 0.3776 106 H 10.9115 -0.2076 -1.9366 H 1 UNL1 0.2920 107 H 4.1568 0.8567 2.4110 H 1 UNL1 0.2894 108 H 9.5679 -0.8994 0.0993 H 1 UNL1 0.3768 109 H 3.2605 -1.5908 3.3420 H 1 UNL1 0.1617 110 H 1.1000 -2.6685 3.8188 H 1 UNL1 0.1567 111 H -9.4585 -5.9820 -2.8092 H 1 UNL1 0.1889 112 H -12.5932 -2.6404 -0.8250 H 1 UNL1 0.1851 113 H -11.7812 -1.7805 0.7670 H 1 UNL1 0.1816 114 H -10.3149 -1.0336 1.4552 H 1 UNL1 0.1965 115 H -11.5358 -0.1543 -1.2972 H 1 UNL1 0.1517 116 H -11.8285 0.8474 1.6630 H 1 UNL1 0.1537 117 H -13.9513 2.2770 1.6460 H 1 UNL1 0.1456 118 H -13.0228 3.8061 1.5201 H 1 UNL1 0.1610 119 H -9.2189 0.5259 0.0519 H 1 UNL1 0.3785 120 H -14.0367 0.5680 0.0505 H 1 UNL1 0.3422 121 H -10.4101 2.5377 0.0237 H 1 UNL1 0.3548 122 H -12.5859 2.3072 -0.9991 H 1 UNL1 0.1496 123 H -12.7233 -7.2038 -2.6315 H 1 UNL1 0.1610 124 H -12.6657 -6.2658 -4.1350 H 1 UNL1 0.1610 125 H -11.2816 -7.2485 -3.6487 H 1 UNL1 0.1618 126 H -14.2300 -5.5668 -1.7076 H 1 UNL1 0.1698 127 H -14.4500 -3.8168 -1.6051 H 1 UNL1 0.1642 128 H -14.1631 -4.5769 -3.1751 H 1 UNL1 0.1703 129 H -15.8527 4.5311 -2.2653 H 1 UNL1 0.3220 130 H -12.9263 5.4107 -0.4002 H 1 UNL1 0.3215 131 H -3.9470 -3.4818 1.3250 H 1 UNL1 0.1455 @BOND 1 124 30 1 2 125 30 1 3 30 123 1 4 30 10 1 5 128 31 1 6 111 9 1 7 10 9 ar 8 10 11 ar 9 9 29 ar 10 129 20 1 11 96 50 1 12 31 11 1 13 31 126 1 14 31 127 1 15 51 102 1 16 51 44 1 17 11 12 ar 18 106 55 1 19 20 1 1 20 94 48 1 21 50 44 1 22 29 8 ar 23 29 32 ar 24 8 26 ar 25 81 65 1 26 115 18 1 27 82 66 1 28 12 32 ar 29 12 112 1 30 7 6 2 31 65 66 ar 32 65 58 ar 33 48 44 1 34 32 16 ar 35 66 67 ar 36 122 24 1 37 55 58 1 38 55 47 1 39 78 35 1 40 58 69 ar 41 26 6 ar 42 26 15 ar 43 44 13 1 44 75 71 1 45 75 93 1 46 35 13 ar 47 35 39 ar 48 13 36 ar 49 6 5 ar 50 71 67 1 51 71 76 1 52 71 77 1 53 67 68 ar 54 85 43 1 55 52 45 1 56 52 103 1 57 19 18 1 58 19 119 1 59 69 68 ar 60 69 84 1 61 130 23 1 62 39 43 ar 63 39 38 ar 64 43 42 ar 65 68 83 1 66 88 46 1 67 36 47 1 68 36 37 ar 69 45 42 1 70 45 53 1 71 45 54 1 72 1 23 1 73 1 28 1 74 1 17 2 75 16 15 ar 76 16 14 1 77 18 14 1 78 18 21 1 79 47 92 1 80 15 2 ar 81 38 37 ar 82 38 40 ar 83 42 41 ar 84 37 59 1 85 121 25 1 86 28 27 1 87 120 22 1 88 53 104 1 89 24 25 1 90 24 21 1 91 24 27 1 92 108 59 1 93 40 49 1 94 40 41 ar 95 49 98 1 96 49 100 1 97 41 46 1 98 5 34 1 99 5 3 ar 100 34 33 1 101 76 95 1 102 99 77 1 103 46 56 1 104 14 113 1 105 14 114 1 106 2 3 ar 107 22 21 1 108 89 74 1 109 21 116 1 110 80 64 1 111 77 97 1 112 77 101 1 113 3 4 2 114 27 118 1 115 27 117 1 116 79 63 1 117 54 105 1 118 131 33 1 119 64 63 ar 120 64 57 ar 121 91 74 1 122 74 33 1 123 74 70 1 124 33 90 1 125 63 62 ar 126 56 57 1 127 56 107 1 128 87 73 1 129 57 60 ar 130 73 70 1 131 62 70 1 132 62 61 ar 133 60 61 ar 134 60 109 1 135 70 72 1 136 61 110 1 137 86 72 1