@MOLECULE DB07157 58 59 1 SMALL USER_CHARGES @ATOM 1 P1 -1.8908 0.9138 -1.3891 P 1 noname 0.0328 2 O1 -2.0280 2.1361 -2.1380 O.2 1 noname -0.2231 3 O2 -3.0821 0.7664 -0.4245 O.3 1 noname -0.1663 4 O3 -0.5790 0.9501 -0.5831 O.3 1 noname -0.1891 5 C1 -1.8626 -0.3676 -2.4282 C.3 1 noname 0.1257 6 C2 -2.9468 -0.4390 0.3140 C.3 1 noname 0.1813 7 N1 -0.7718 -0.2325 -3.3115 N.3 1 noname -0.0264 8 C3 -1.7168 -1.6663 -1.6326 C.3 1 noname -0.0177 9 C4 -1.7032 -0.4046 1.0781 C.2 1 noname -0.0350 10 C5 -4.0762 -0.5788 1.2285 C.2 1 noname 0.1529 11 C6 -0.9845 -0.1581 -4.6324 C.2 1 noname 0.0524 12 C7 -1.6907 -2.8545 -2.5961 C.3 1 noname -0.0604 13 C8 -2.9004 -1.8128 -0.6742 C.3 1 noname -0.0604 14 C9 -0.5284 -0.8901 0.5159 C.2 1 noname -0.0371 15 C10 -1.6941 0.1137 2.3678 C.2 1 noname -0.0451 16 O4 -4.8362 -1.5670 1.1367 O.2 1 noname -0.2431 17 O5 -4.2998 0.3592 2.1734 O.3 1 noname -0.2089 18 O6 -2.1500 -0.2083 -5.0816 O.2 1 noname -0.2520 19 O7 0.0598 -0.0288 -5.4780 O.3 1 noname -0.1971 20 C11 0.6556 -0.8574 1.2433 C.2 1 noname -0.0443 21 C12 -0.5101 0.1464 3.0953 C.2 1 noname -0.0549 22 C13 -0.1656 0.0501 -6.8778 C.3 1 noname 0.0828 23 C14 0.6648 -0.3391 2.5331 C.2 1 noname -0.0519 24 C15 1.8896 -1.3673 0.6528 C.3 1 noname 0.0179 25 C16 1.1128 0.1852 -7.5698 C.2 1 noname -0.0434 26 N2 2.5773 -0.2851 -0.0496 N.3 1 noname -0.3265 27 C17 1.1460 0.2811 -8.9561 C.2 1 noname -0.0497 28 C18 2.2968 0.2179 -6.8423 C.2 1 noname -0.0497 29 C19 2.3632 0.4097 -9.6149 C.2 1 noname -0.0585 30 C20 3.5140 0.3465 -7.5011 C.2 1 noname -0.0585 31 C21 3.5472 0.4424 -8.8874 C.2 1 noname -0.0611 32 H1 -0.7800 0.9445 0.3556 H 1 noname 0.2260 33 H2 -2.7164 -0.4508 -3.1006 H 1 noname 0.0628 34 H3 -2.9309 -1.2674 -0.3942 H 1 noname 0.0776 35 H4 0.1847 -0.1881 -2.9903 H 1 noname 0.1346 36 H5 -0.7884 -1.6406 -1.0621 H 1 noname 0.0322 37 H6 -1.6702 -3.7837 -2.0266 H 1 noname 0.0234 38 H7 -2.5813 -2.8327 -3.2241 H 1 noname 0.0234 39 H8 -0.8018 -2.7936 -3.2241 H 1 noname 0.0234 40 H9 -2.5426 -1.7685 0.3545 H 1 noname 0.0234 41 H10 -3.6102 -1.0039 -0.8471 H 1 noname 0.0234 42 H11 -3.3915 -2.7704 -0.8471 H 1 noname 0.0234 43 H12 -0.5355 -1.2965 -0.4955 H 1 noname 0.0630 44 H13 -2.6153 0.4944 2.8087 H 1 noname 0.0626 45 H14 -4.2059 -0.0347 3.0438 H 1 noname 0.2214 46 H15 -0.5029 0.5528 4.1067 H 1 noname 0.0622 47 H16 -0.5935 -0.9079 -7.1732 H 1 noname 0.0625 48 H17 -0.7234 0.9713 -7.0463 H 1 noname 0.0625 49 H18 1.5932 -0.3134 3.1035 H 1 noname 0.0626 50 H19 2.5339 -1.6657 1.4798 H 1 noname 0.0476 51 H20 1.5983 -2.0977 -0.1020 H 1 noname 0.0476 52 H21 3.5531 -0.3804 -0.2922 H 1 noname 0.1187 53 H22 2.0766 0.5578 -0.2922 H 1 noname 0.1187 54 H23 0.2176 0.2554 -9.5266 H 1 noname 0.0626 55 H24 2.2708 0.1427 -5.7552 H 1 noname 0.0626 56 H25 2.3893 0.4849 -10.7020 H 1 noname 0.0622 57 H26 4.4424 0.3722 -6.9306 H 1 noname 0.0622 58 H27 4.5017 0.5433 -9.4040 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 2 16 10 17 1 17 11 18 2 18 11 19 1 19 14 20 1 20 15 21 2 21 19 22 1 22 20 23 2 23 20 24 1 24 21 23 1 25 22 25 1 26 24 26 1 27 25 27 2 28 25 28 1 29 27 29 1 30 28 30 2 31 29 31 2 32 30 31 1 33 4 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 8 36 1 38 12 37 1 39 12 38 1 40 12 39 1 41 13 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 15 44 1 46 17 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 26 52 1 54 26 53 1 55 27 54 1 56 28 55 1 57 29 56 1 58 30 57 1 59 31 58 1 @SUBSTRUCTURE 1 noname 1