@MOLECULE DB04201 54 57 1 SMALL USER_CHARGES @ATOM 1 P1 7.0654 0.6827 0.7874 P 1 noname 0.0499 2 O1 7.4729 1.4189 1.9979 O.2 1 noname -0.1892 3 O2 6.8715 1.6114 -0.4943 O.3 1 noname -0.0510 4 O3 5.7255 -0.1187 1.1031 O.3 1 noname -0.1478 5 O4 8.2088 -0.3535 0.4318 O.3 1 noname -0.1598 6 C1 6.3496 2.8510 -0.0861 C.2 1 noname 0.2001 7 C2 5.3658 -0.8781 -0.0581 C.3 1 noname 0.0915 8 O5 6.1022 3.1867 1.0923 O.2 1 noname -0.2364 9 C3 6.1384 3.7072 -1.3083 C.3 1 noname 0.0976 10 C4 4.0714 -1.6305 0.2317 C.3 1 noname 0.1130 11 N1 5.1361 3.1451 -2.2311 N.3 1 noname -0.3191 12 C5 5.5782 5.0533 -0.8638 C.3 1 noname 0.0118 13 O6 3.0443 -0.7074 0.5586 O.3 1 noname -0.3483 14 C6 3.6418 -2.4094 -1.0081 C.3 1 noname 0.1127 15 C7 5.6621 6.1310 -1.8705 C.2 1 noname -0.0675 16 C8 1.8657 -1.4504 0.2845 C.3 1 noname 0.1590 17 O7 3.8850 -3.7912 -0.8059 O.3 1 noname -0.3873 18 C9 2.1445 -2.1068 -1.0786 C.3 1 noname 0.1258 19 N2 5.0566 7.3116 -1.7081 N.3 1 noname -0.0483 20 C10 6.4114 6.1319 -3.0570 C.2 1 noname 0.0121 21 N3 0.7062 -0.6165 0.4331 N.3 1 noname 0.0257 22 O8 1.3421 -3.2699 -1.2459 O.3 1 noname -0.3857 23 C11 5.5946 8.0979 -2.6552 C.2 1 noname -0.0518 24 N4 6.4226 7.4055 -3.4644 N.2 1 noname -0.2418 25 C12 0.3821 0.0221 1.5737 C.2 1 noname 0.1238 26 C13 -0.2360 -0.3002 -0.4915 C.2 1 noname -0.0362 27 N5 0.9836 0.0393 2.8056 N.2 1 noname -0.2441 28 C14 -0.7643 0.7656 1.2873 C.2 1 noname 0.0254 29 N6 -1.1439 0.5504 0.0260 N.2 1 noname -0.2172 30 C15 0.4565 0.8282 3.7932 C.2 1 noname 0.0503 31 C16 -1.2998 1.5818 2.3024 C.2 1 noname 0.0729 32 N7 -0.6602 1.5770 3.5145 N.2 1 noname -0.2575 33 N8 -2.3899 2.3321 2.0918 N.3 1 noname -0.1031 34 H1 8.5904 -0.6993 1.2420 H 1 noname 0.2283 35 H2 5.1623 -0.1476 -0.8411 H 1 noname 0.0605 36 H3 6.1595 -1.6131 -0.1915 H 1 noname 0.0605 37 H4 7.0922 3.7584 -1.8334 H 1 noname 0.0575 38 H5 4.1885 -2.2781 1.1005 H 1 noname 0.0657 39 H6 4.3648 3.7153 -2.5473 H 1 noname 0.1192 40 H7 5.2206 2.1895 -2.5473 H 1 noname 0.1192 41 H8 4.5108 4.9002 -0.7045 H 1 noname 0.0351 42 H9 6.2095 5.3880 -0.0407 H 1 noname 0.0351 43 H10 4.1937 -2.2084 -1.9262 H 1 noname 0.0657 44 H11 1.6250 -2.1939 1.0443 H 1 noname 0.0853 45 H12 3.9175 -3.9759 0.1356 H 1 noname 0.2106 46 H13 1.8537 -1.5412 -1.9639 H 1 noname 0.0674 47 H14 4.3530 7.5544 -1.0253 H 1 noname 0.1534 48 H15 6.8947 5.2987 -3.5672 H 1 noname 0.0856 49 H16 1.1012 -3.6191 -0.3848 H 1 noname 0.2107 50 H17 5.3857 9.1630 -2.7545 H 1 noname 0.1013 51 H18 -0.2602 -0.6787 -1.5133 H 1 noname 0.1016 52 H19 0.9163 0.8596 4.7810 H 1 noname 0.1062 53 H20 -2.3047 3.3354 2.0124 H 1 noname 0.1258 54 H21 -3.2966 1.8944 2.0124 H 1 noname 0.1258 @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 10 7 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 2 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 21 25 1 26 21 26 1 27 23 24 2 28 25 27 2 29 25 28 1 30 26 29 2 31 27 30 1 32 28 31 2 33 28 29 1 34 30 32 2 35 31 33 1 36 31 32 1 37 5 34 1 38 7 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 14 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 19 47 1 51 20 48 1 52 22 49 1 53 23 50 1 54 26 51 1 55 30 52 1 56 33 53 1 57 33 54 1 @SUBSTRUCTURE 1 noname 1