@MOLECULE DB03280 85 89 1 SMALL USER_CHARGES @ATOM 1 P1 7.9184 0.5888 4.2227 P 1 noname 0.1122 2 O1 9.0839 0.1613 5.0178 O.2 1 noname -0.1761 3 O2 6.7634 -0.4728 4.5596 O.3 1 noname -0.0130 4 O3 7.6553 2.1073 4.6661 O.3 1 noname -0.0130 5 O4 8.3522 0.5423 2.6992 O.3 1 noname -0.1516 6 P2 5.6247 -0.8234 3.4891 P 1 noname 0.1107 7 P3 6.3414 2.8949 4.2196 P 1 noname 0.1107 8 O5 4.9650 -2.0644 3.9049 O.2 1 noname -0.1762 9 O6 4.5992 0.3870 3.5329 O.3 1 noname -0.0199 10 O7 6.2233 -1.0070 2.0337 O.3 1 noname -0.1516 11 O8 6.5123 4.3103 4.5792 O.2 1 noname -0.1762 12 O9 6.0950 2.7124 2.6514 O.3 1 noname -0.0199 13 O10 5.1304 2.3340 5.0732 O.3 1 noname -0.1516 14 P4 3.4295 0.4038 2.4685 P 1 noname 0.0686 15 P5 5.0474 3.7155 1.9831 P 1 noname 0.0686 16 O11 2.5497 1.5477 2.7579 O.2 1 noname -0.1855 17 O12 2.6020 -0.9193 2.6498 O.3 1 noname -0.1455 18 O13 4.0460 0.4878 1.0093 O.3 1 noname -0.1575 19 O14 4.8734 3.3472 0.5685 O.2 1 noname -0.1855 20 O15 5.5864 5.1961 2.1107 O.3 1 noname -0.1455 21 O16 3.6741 3.6936 2.7740 O.3 1 noname -0.1575 22 C1 1.5374 -0.8022 1.7350 C.3 1 noname 0.0915 23 C2 4.5717 6.0598 1.6048 C.3 1 noname 0.0914 24 C3 0.4929 -1.7289 2.2783 C.3 1 noname 0.1130 25 C4 5.0251 7.4949 1.7298 C.3 1 noname 0.1100 26 O17 0.0712 -1.3379 3.5778 O.3 1 noname -0.3483 27 C5 -0.6818 -1.6233 1.3361 C.3 1 noname 0.1127 28 O18 4.0637 8.3339 1.1394 O.3 1 noname -0.3537 29 C6 5.1576 7.9630 3.1714 C.3 1 noname 0.0864 30 C7 -1.1313 -2.0856 3.6581 C.3 1 noname 0.1590 31 O19 -0.5539 -2.6569 0.3662 O.3 1 noname -0.3873 32 C8 -1.8393 -1.7587 2.3199 C.3 1 noname 0.1258 33 C9 4.5903 9.5952 1.5418 C.3 1 noname 0.1256 34 O20 6.4081 7.5667 3.7000 O.3 1 noname -0.3900 35 C10 5.1467 9.4565 2.9792 C.3 1 noname 0.0167 36 N1 -1.7786 -1.8210 4.9129 N.3 1 noname 0.0257 37 O21 -2.7638 -2.7642 1.9391 O.3 1 noname -0.3857 38 N2 3.5645 10.5670 1.4737 N.3 1 noname 0.0573 39 C11 -1.2385 -2.0858 6.1215 C.2 1 noname 0.1238 40 C12 -3.0046 -1.2837 5.1304 C.2 1 noname -0.0362 41 C13 3.7347 11.6348 0.6181 C.2 1 noname 0.1090 42 C14 2.4245 10.4177 2.2637 C.2 1 noname -0.0393 43 N3 -0.0291 -2.6212 6.4817 N.2 1 noname -0.2441 44 C15 -2.1874 -1.6891 7.0683 C.2 1 noname 0.0254 45 N4 -3.2645 -1.1994 6.4500 N.2 1 noname -0.2172 46 O22 4.7556 11.7493 -0.0939 O.2 1 noname -0.2475 47 N5 2.7212 12.5704 0.5878 N.2 1 noname -0.1274 48 C16 1.3734 11.3722 2.2614 C.2 1 noname 0.0283 49 C17 0.2696 -2.7790 7.8104 C.2 1 noname 0.0503 50 C18 -1.8813 -1.8536 8.4361 C.2 1 noname 0.0729 51 C19 1.5702 12.4625 1.3768 C.2 1 noname 0.0445 52 C20 0.1865 11.2414 3.1014 C.3 1 noname -0.0346 53 N6 -0.6598 -2.3939 8.7453 N.2 1 noname -0.2575 54 N7 -2.7487 -1.4965 9.3930 N.3 1 noname -0.1031 55 O23 0.6233 13.4211 1.2935 O.3 1 noname -0.2561 56 H1 8.4325 -0.3718 2.4171 H 1 noname 0.2283 57 H2 6.3043 -1.9431 1.8368 H 1 noname 0.2283 58 H3 5.3283 2.4256 6.0081 H 1 noname 0.2283 59 H4 4.1890 -0.3991 0.6709 H 1 noname 0.2283 60 H5 3.8484 3.6964 3.7180 H 1 noname 0.2283 61 H6 1.1700 0.2217 1.8027 H 1 noname 0.0605 62 H7 1.8926 -1.1918 0.7810 H 1 noname 0.0605 63 H8 4.4881 5.8287 0.5429 H 1 noname 0.0605 64 H9 3.7124 5.9240 2.2614 H 1 noname 0.0605 65 H10 0.8841 -2.7377 2.4102 H 1 noname 0.0657 66 H11 5.9700 7.5893 1.1946 H 1 noname 0.0656 67 H12 -0.7806 -0.7549 0.6848 H 1 noname 0.0657 68 H13 4.4418 7.5563 3.8859 H 1 noname 0.0630 69 H14 -1.0085 -3.1606 3.7895 H 1 noname 0.0853 70 H15 -0.4494 -3.5015 0.8105 H 1 noname 0.2106 71 H16 -2.5129 -0.9019 2.3386 H 1 noname 0.0674 72 H17 5.3376 9.9165 0.8162 H 1 noname 0.0788 73 H18 6.3686 7.5792 4.6591 H 1 noname 0.2105 74 H19 4.4232 9.8791 3.6764 H 1 noname 0.0335 75 H20 6.1800 9.8034 2.9891 H 1 noname 0.0335 76 H21 -3.1370 -3.1700 2.7251 H 1 noname 0.2107 77 H22 -3.6911 -0.9618 4.3474 H 1 noname 0.1016 78 H23 2.3534 9.5342 2.8981 H 1 noname 0.0762 79 H24 1.2262 -3.2020 8.1170 H 1 noname 0.1062 80 H25 0.4788 11.2736 4.1510 H 1 noname 0.0281 81 H26 -0.5002 12.0611 2.8902 H 1 noname 0.0281 82 H27 -0.3053 10.2919 2.8902 H 1 noname 0.0281 83 H28 -2.4276 -1.3619 10.3411 H 1 noname 0.1258 84 H29 -3.7237 -1.3619 9.1662 H 1 noname 0.1258 85 H30 0.3596 13.6881 2.1772 H 1 noname 0.2199 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 12 15 1 15 14 16 2 16 14 17 1 17 14 18 1 18 15 19 2 19 15 20 1 20 15 21 1 21 17 22 1 22 20 23 1 23 24 22 1 24 25 23 1 25 24 26 1 26 24 27 1 27 25 28 1 28 25 29 1 29 26 30 1 30 27 31 1 31 27 32 1 32 28 33 1 33 29 34 1 34 29 35 1 35 30 36 1 36 30 32 1 37 32 37 1 38 33 38 1 39 33 35 1 40 36 39 1 41 36 40 1 42 38 41 1 43 38 42 1 44 39 43 2 45 39 44 1 46 40 45 2 47 41 46 2 48 41 47 1 49 42 48 2 50 43 49 1 51 44 50 2 52 44 45 1 53 47 51 2 54 48 52 1 55 48 51 1 56 49 53 2 57 50 54 1 58 50 53 1 59 51 55 1 60 5 56 1 61 10 57 1 62 13 58 1 63 18 59 1 64 21 60 1 65 22 61 1 66 22 62 1 67 23 63 1 68 23 64 1 69 24 65 1 70 25 66 1 71 27 67 1 72 29 68 1 73 30 69 1 74 31 70 1 75 32 71 1 76 33 72 1 77 34 73 1 78 35 74 1 79 35 75 1 80 37 76 1 81 40 77 1 82 42 78 1 83 49 79 1 84 52 80 1 85 52 81 1 86 52 82 1 87 54 83 1 88 54 84 1 89 55 85 1 @SUBSTRUCTURE 1 noname 1