@MOLECULE DB03258 44 45 1 SMALL USER_CHARGES @ATOM 1 P1 -4.7102 -1.5156 -4.7738 P 1 noname 0.1090 2 O1 -5.4915 -0.2804 -4.6607 O.2 1 noname -0.1763 3 O2 -4.5607 -2.0727 -3.2991 O.3 1 noname -0.0201 4 O3 -3.2428 -1.1541 -5.3062 O.3 1 noname -0.0210 5 O4 -5.4593 -2.4975 -5.7545 O.3 1 noname -0.1517 6 P2 -5.1569 -3.4849 -2.8248 P 1 noname 0.0686 7 P3 -2.2461 -2.3841 -5.3807 P 1 noname 0.0637 8 O5 -6.0794 -3.2726 -1.7049 O.2 1 noname -0.1855 9 O6 -3.8248 -4.1861 -2.2625 O.3 1 noname -0.1455 10 O7 -5.8752 -4.3563 -3.9455 O.3 1 noname -0.1575 11 O8 -1.8302 -2.6178 -4.0019 O.2 1 noname -0.1869 12 O9 -1.0194 -2.0001 -6.2288 O.3 1 noname -0.1584 13 O10 -2.9607 -3.6420 -5.9086 O.3 1 noname -0.1584 14 C1 -3.6260 -5.5626 -2.5400 C.3 1 noname 0.0914 15 C2 -2.1157 -5.8035 -2.8306 C.3 1 noname 0.1100 16 O11 -1.3270 -5.1119 -1.8624 O.3 1 noname -0.3537 17 C3 -1.6020 -7.2573 -2.7566 C.3 1 noname 0.0864 18 C4 -0.0043 -5.5957 -2.1026 C.3 1 noname 0.1256 19 O12 -1.5037 -7.8954 -4.0214 O.3 1 noname -0.3900 20 C5 -0.1798 -7.1216 -2.2027 C.3 1 noname 0.0167 21 N1 0.9785 -5.0343 -1.1886 N.3 1 noname 0.0543 22 C6 1.9323 -4.1353 -1.6425 C.2 1 noname 0.1019 23 C7 0.9370 -5.3573 0.1555 C.2 1 noname -0.0523 24 O13 2.0346 -3.7476 -2.8352 O.2 1 noname -0.2488 25 N2 2.8293 -3.5892 -0.7667 N.2 1 noname -0.1588 26 C8 1.8530 -4.8103 1.0800 C.2 1 noname -0.0084 27 C9 2.8063 -3.9098 0.5610 C.2 1 noname -0.0358 28 N3 3.7044 -3.3539 1.3928 N.3 1 noname -0.1313 29 H1 -5.9527 -3.1442 -5.2447 H 1 noname 0.2283 30 H2 -6.4252 -5.0235 -3.5285 H 1 noname 0.2283 31 H3 -0.2888 -1.7713 -5.6495 H 1 noname 0.2283 32 H4 -3.2625 -4.1731 -5.1681 H 1 noname 0.2283 33 H5 -3.8875 -6.0827 -1.6185 H 1 noname 0.0605 34 H6 -4.1884 -5.7561 -3.4535 H 1 noname 0.0605 35 H7 -1.9590 -5.4104 -3.8351 H 1 noname 0.0656 36 H8 -2.2914 -7.9086 -2.2193 H 1 noname 0.0630 37 H9 0.4387 -5.1824 -3.0087 H 1 noname 0.0788 38 H10 -1.5130 -8.8477 -3.9009 H 1 noname 0.2105 39 H11 -0.1672 -7.5344 -1.1939 H 1 noname 0.0335 40 H12 0.5148 -7.4974 -2.9540 H 1 noname 0.0335 41 H13 0.1696 -6.0545 0.4918 H 1 noname 0.0759 42 H14 1.8256 -5.0694 2.1384 H 1 noname 0.0666 43 H15 4.5021 -3.8888 1.7052 H 1 noname 0.1257 44 H16 3.5814 -2.4013 1.7052 H 1 noname 0.1257 @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 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 18 20 1 22 21 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 25 27 2 28 26 27 1 29 27 28 1 30 5 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 17 36 1 38 18 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 23 41 1 43 26 42 1 44 28 43 1 45 28 44 1 @SUBSTRUCTURE 1 noname 1