@MOLECULE DB03622 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5941 2.2852 -0.5496 O.2 1 noname -0.2418 2 C1 -0.8938 1.1143 -0.2305 C.2 1 noname 0.1929 3 N1 -1.0662 0.7094 1.1036 N.2 1 noname -0.1144 4 C2 -1.1109 -0.0367 -1.2964 C.3 1 noname 0.2027 5 C3 -1.8385 -0.2745 1.4323 C.2 1 noname 0.0169 6 N2 -0.0996 -1.1761 -1.1509 N.3 1 noname -0.2782 7 C4 -2.5063 -0.6434 -0.8497 C.2 1 noname 0.0978 8 C5 -1.0599 0.5988 -2.6845 C.2 1 noname -0.0382 9 O2 -1.9523 -0.5820 2.7109 O.3 1 noname -0.2472 10 N3 -2.5283 -0.9968 0.5407 N.3 1 noname 0.0758 11 C6 -0.3674 -2.4488 -1.9444 C.3 1 noname 0.0003 12 C7 1.3320 -0.8168 -0.7685 C.3 1 noname 0.0003 13 O3 -3.4774 -0.7965 -1.6218 O.2 1 noname -0.2771 14 C8 0.2130 1.0337 -3.2122 C.2 1 noname -0.0463 15 C9 -2.2397 0.7989 -3.5067 C.2 1 noname -0.0463 16 C10 0.7038 -3.5289 -1.6586 C.3 1 noname -0.0374 17 C11 2.3613 -1.4145 -1.7569 C.3 1 noname -0.0374 18 C12 0.3301 1.6264 -4.5080 C.2 1 noname -0.0577 19 C13 -2.1551 1.3855 -4.8047 C.2 1 noname -0.0577 20 C14 2.1331 -2.9529 -1.9157 C.3 1 noname -0.0368 21 C15 -0.8634 1.7831 -5.2751 C.2 1 noname -0.0609 22 C16 2.6235 -3.4016 -3.2937 C.3 1 noname -0.0269 23 C17 2.6729 -4.9300 -3.3447 C.3 1 noname 0.0434 24 O4 3.1280 -5.3465 -4.6236 O.3 1 noname -0.3962 25 H1 -1.9612 -1.5368 2.8109 H 1 noname 0.2209 26 H2 -3.0482 -1.7823 0.9051 H 1 noname 0.1408 27 H3 -1.3140 -2.8421 -1.5737 H 1 noname 0.0431 28 H4 -0.2641 -2.1769 -2.9948 H 1 noname 0.0431 29 H5 1.4049 0.2667 -0.8627 H 1 noname 0.0431 30 H6 1.5141 -1.2936 0.1946 H 1 noname 0.0431 31 H7 1.1150 0.9104 -2.6127 H 1 noname 0.0626 32 H8 -3.2205 0.4991 -3.1377 H 1 noname 0.0626 33 H9 0.6412 -3.7517 -0.5934 H 1 noname 0.0282 34 H10 0.5471 -4.3207 -2.3911 H 1 noname 0.0282 35 H11 2.1537 -0.9639 -2.7274 H 1 noname 0.0282 36 H12 3.3406 -1.2878 -1.2954 H 1 noname 0.0282 37 H13 1.2961 1.9478 -4.8975 H 1 noname 0.0622 38 H14 -3.0466 1.5252 -5.4160 H 1 noname 0.0622 39 H15 2.7281 -3.3829 -1.1100 H 1 noname 0.0304 40 H16 -0.7848 2.2275 -6.2673 H 1 noname 0.0622 41 H17 1.8685 -3.0870 -4.0142 H 1 noname 0.0293 42 H18 3.6506 -3.0502 -3.3920 H 1 noname 0.0293 43 H19 3.4342 -5.2668 -2.6412 H 1 noname 0.0563 44 H20 1.6522 -5.3037 -3.2634 H 1 noname 0.0563 45 H21 3.1416 -6.3056 -4.6618 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 2 13 7 10 1 14 8 14 2 15 8 15 1 16 11 16 1 17 12 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1