@MOLECULE DB03723 61 63 1 SMALL USER_CHARGES @ATOM 1 P1 -4.1750 -1.3367 -4.1170 P 1 noname 0.0747 2 O1 -5.0958 -0.7085 -5.0680 O.2 1 noname -0.1837 3 O2 -5.0871 -2.1595 -3.0810 O.3 1 noname -0.0256 4 O3 -3.2693 -0.1836 -3.4790 O.3 1 noname -0.1242 5 O4 -3.2387 -2.3097 -4.9529 O.3 1 noname -0.1563 6 P2 -4.5567 -3.3855 -2.1887 P 1 noname 0.0674 7 C1 -2.9475 -0.1955 -2.0523 C.3 1 noname 0.2009 8 O5 -5.7494 -4.1964 -1.8511 O.2 1 noname -0.1856 9 O6 -3.9222 -2.8066 -0.8439 O.3 1 noname -0.1456 10 O7 -3.5810 -4.2943 -3.0295 O.3 1 noname -0.1575 11 O8 -1.8470 0.7658 -1.8364 O.3 1 noname -0.3432 12 C2 -4.2272 0.0435 -1.1552 C.3 1 noname 0.1342 13 C3 -2.7858 -3.4983 -0.3036 C.3 1 noname 0.0914 14 C4 -1.6724 1.4239 -0.5532 C.3 1 noname 0.0866 15 O9 -5.3957 -0.2205 -1.9176 O.3 1 noname -0.3849 16 C5 -4.3054 1.4795 -0.5682 C.3 1 noname 0.1133 17 C6 -2.0146 -2.5201 0.6130 C.3 1 noname 0.1100 18 C7 -2.9848 1.9106 0.1427 C.3 1 noname 0.1087 19 C8 -0.7115 2.6039 -0.7118 C.3 1 noname -0.0359 20 O10 -4.6060 2.3998 -1.6070 O.3 1 noname -0.3873 21 O11 -2.8712 -1.6797 1.3923 O.3 1 noname -0.3537 22 C9 -1.1252 -3.2492 1.6251 C.3 1 noname 0.0864 23 O12 -3.0025 1.4586 1.4887 O.3 1 noname -0.3875 24 C10 -1.9989 -1.1488 2.3981 C.3 1 noname 0.1250 25 O13 0.1996 -3.3760 1.1240 O.3 1 noname -0.3900 26 C11 -1.1484 -2.3488 2.8630 C.3 1 noname 0.0167 27 N1 -2.6640 -0.3600 3.4094 N.3 1 noname 0.0361 28 C12 -2.4969 1.0077 3.3129 C.2 1 noname 0.0298 29 C13 -3.4736 -0.8941 4.4090 C.2 1 noname -0.0377 30 O14 -1.7471 1.4998 2.4422 O.2 1 noname -0.2798 31 N2 -3.1740 1.8167 4.1968 N.3 1 noname 0.0797 32 C14 -4.1719 -0.0937 5.3580 C.2 1 noname 0.0437 33 C15 -3.9868 1.3056 5.1864 C.2 1 noname 0.0638 34 C16 -5.0049 -0.6606 6.4145 C.3 1 noname -0.0339 35 O15 -4.5777 2.0949 5.9547 O.2 1 noname -0.2887 36 H1 -2.7197 -2.8490 -4.3517 H 1 noname 0.2283 37 H2 -2.5424 -1.1752 -1.7989 H 1 noname 0.0960 38 H3 -3.0297 -4.8079 -2.4346 H 1 noname 0.2283 39 H4 -4.2524 -0.6718 -0.3331 H 1 noname 0.0683 40 H5 -3.1923 -4.2980 0.3155 H 1 noname 0.0605 41 H6 -2.1517 -3.7385 -1.1570 H 1 noname 0.0605 42 H7 -1.2508 0.6158 0.0445 H 1 noname 0.0629 43 H8 -6.1330 -0.3871 -1.3259 H 1 noname 0.2108 44 H9 -5.1413 1.5439 0.1283 H 1 noname 0.0658 45 H10 -1.4542 -1.8620 -0.0510 H 1 noname 0.0656 46 H11 -2.9643 2.9993 0.1909 H 1 noname 0.0656 47 H12 -0.4160 2.9668 0.2726 H 1 noname 0.0258 48 H13 0.1732 2.2809 -1.2605 H 1 noname 0.0258 49 H14 -1.2070 3.4048 -1.2605 H 1 noname 0.0258 50 H15 -4.8368 1.9179 -2.4045 H 1 noname 0.2106 51 H16 -1.4092 -4.2844 1.8146 H 1 noname 0.0630 52 H17 -3.0027 0.4988 1.5040 H 1 noname 0.2106 53 H18 -1.4033 -0.3321 1.9904 H 1 noname 0.0788 54 H19 0.8152 -3.4349 1.8583 H 1 noname 0.2105 55 H20 -1.6939 -2.8700 3.6497 H 1 noname 0.0335 56 H21 -0.1326 -1.9979 3.0447 H 1 noname 0.0335 57 H22 -3.5641 -1.9796 4.4501 H 1 noname 0.0762 58 H23 -3.0711 2.8182 4.1165 H 1 noname 0.1418 59 H24 -4.9652 -1.7487 6.3641 H 1 noname 0.0282 60 H25 -4.6368 -0.3282 7.3852 H 1 noname 0.0282 61 H26 -6.0346 -0.3282 6.2831 H 1 noname 0.0282 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 16 20 1 20 16 18 1 21 17 21 1 22 17 22 1 23 18 23 1 24 21 24 1 25 22 25 1 26 22 26 1 27 24 27 1 28 24 26 1 29 27 28 1 30 27 29 1 31 28 30 2 32 28 31 1 33 29 32 2 34 31 33 1 35 32 34 1 36 32 33 1 37 33 35 2 38 5 36 1 39 7 37 1 40 10 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 29 57 1 60 31 58 1 61 34 59 1 62 34 60 1 63 34 61 1 @SUBSTRUCTURE 1 noname 1