@MOLECULE DB04259 43 45 1 SMALL USER_CHARGES @ATOM 1 P1 4.3034 3.9029 -2.6270 P 1 noname 0.0149 2 O1 4.9148 4.3511 -3.8513 O.2 1 noname -0.1967 3 O2 2.7713 3.9235 -2.7808 O.3 1 noname -0.1525 4 O3 4.7689 2.4682 -2.3160 O.3 1 noname -0.1645 5 O4 4.7163 4.8376 -1.4749 O.3 1 noname -0.1645 6 C1 2.1684 3.4814 -1.5734 C.3 1 noname 0.0914 7 C2 0.6462 3.5019 -1.7262 C.3 1 noname 0.1127 8 O5 0.2658 2.6407 -2.7877 O.3 1 noname -0.3512 9 C3 -0.0061 2.9575 -0.4415 C.3 1 noname 0.1124 10 C4 -1.0936 2.4670 -2.4013 C.3 1 noname 0.1456 11 O6 -0.6560 4.0171 0.2450 O.3 1 noname -0.3873 12 C5 -1.0475 1.9704 -0.9545 C.3 1 noname 0.1226 13 N1 -1.9017 1.8000 -3.3819 N.3 1 noname -0.0987 14 O7 -2.2943 2.2282 -0.3256 O.3 1 noname -0.3860 15 C6 -1.7160 2.1024 -4.6760 C.2 1 noname -0.1000 16 C7 -3.2088 1.2466 -3.1832 C.3 1 noname 0.0632 17 N2 -0.5891 2.4508 -5.3840 N.3 1 noname 0.0147 18 C8 -3.0016 2.1856 -5.2001 C.2 1 noname -0.0361 19 N3 -3.9101 1.7438 -4.3174 N.3 1 noname -0.1073 20 C9 -0.7280 2.9883 -6.6323 C.2 1 noname 0.0145 21 C10 -3.1426 2.7544 -6.4791 C.2 1 noname 0.0394 22 C11 -4.6622 0.7023 -4.8986 C.3 1 noname -0.0069 23 N4 -1.9976 3.1448 -7.1286 N.2 1 noname -0.1689 24 N5 0.3155 3.3421 -7.3316 N.2 1 noname -0.2283 25 O8 -4.3576 2.9105 -7.0464 O.3 1 noname -0.2512 26 H1 4.8092 2.3439 -1.3650 H 1 noname 0.2283 27 H2 4.9874 4.3125 -0.7183 H 1 noname 0.2283 28 H3 2.4819 2.4443 -1.4546 H 1 noname 0.0605 29 H4 2.4424 4.2230 -0.8231 H 1 noname 0.0605 30 H5 0.3028 4.5022 -1.9900 H 1 noname 0.0657 31 H6 0.6838 2.5479 0.2964 H 1 noname 0.0657 32 H7 -1.6556 3.3979 -2.4763 H 1 noname 0.0812 33 H8 -0.5737 3.8829 1.1920 H 1 noname 0.2106 34 H9 -0.8940 0.9074 -0.7683 H 1 noname 0.0671 35 H10 -2.1827 2.2051 0.6277 H 1 noname 0.2107 36 H11 -3.1420 0.1622 -3.2708 H 1 noname 0.0610 37 H12 -3.6420 1.6956 -2.2895 H 1 noname 0.0610 38 H13 0.3312 2.3134 -4.9913 H 1 noname 0.1383 39 H14 -5.1041 0.0906 -4.1120 H 1 noname 0.0398 40 H15 -5.4536 1.1267 -5.5165 H 1 noname 0.0398 41 H16 -4.0106 0.0846 -5.5165 H 1 noname 0.0398 42 H17 1.0679 3.5973 -6.7080 H 1 noname 0.1904 43 H18 -5.0228 2.9959 -6.3595 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 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 12 14 1 15 13 15 1 16 13 16 1 17 15 17 1 18 15 18 2 19 16 19 1 20 17 20 1 21 18 21 1 22 18 19 1 23 19 22 1 24 20 23 1 25 20 24 2 26 21 25 1 27 21 23 2 28 4 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 14 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1