@MOLECULE DB02196 66 68 1 SMALL USER_CHARGES @ATOM 1 P1 -3.7870 -2.6555 -2.7674 P 1 noname 0.0745 2 O1 -5.1838 -3.0802 -2.9823 O.2 1 noname -0.1838 3 O2 -3.3976 -3.2168 -1.3186 O.3 1 noname -0.0256 4 O3 -3.8119 -1.0678 -3.0017 O.3 1 noname -0.1249 5 O4 -2.9592 -3.3006 -3.9521 O.3 1 noname -0.1564 6 P2 -1.9381 -3.1694 -0.6626 P 1 noname 0.0674 7 C1 -3.2327 -0.1096 -2.1113 C.3 1 noname 0.1908 8 O5 -2.0085 -3.9581 0.5772 O.2 1 noname -0.1856 9 O6 -1.6249 -1.6479 -0.3229 O.3 1 noname -0.1456 10 O7 -0.8277 -3.8235 -1.5859 O.3 1 noname -0.1575 11 O8 -3.1356 1.0602 -2.9463 O.3 1 noname -0.3414 12 C2 -4.0246 0.0346 -0.7658 C.3 1 noname 0.0944 13 C3 -0.2504 -1.2793 -0.1910 C.3 1 noname 0.0915 14 C4 -2.9927 2.3685 -2.3621 C.3 1 noname 0.1123 15 N1 -5.0819 -0.9798 -0.5430 N.3 1 noname -0.0737 16 C5 -4.7458 1.3860 -0.6697 C.3 1 noname 0.1033 17 C6 -0.0739 0.2572 -0.2461 C.3 1 noname 0.1127 18 C7 -3.9652 2.6312 -1.1618 C.3 1 noname 0.1102 19 C8 -1.5314 2.8337 -2.2722 C.3 1 noname 0.0722 20 C9 -4.9776 -1.6080 0.8008 C.2 1 noname 0.0386 21 O9 -5.1982 1.5087 0.6758 O.3 1 noname -0.3883 22 O10 -0.8365 0.9819 0.7241 O.3 1 noname -0.3509 23 C10 1.3924 0.6528 -0.0071 C.3 1 noname 0.1124 24 O11 -3.4203 3.1849 0.0112 O.3 1 noname -0.3874 25 O12 -0.9688 2.8817 -3.5751 O.3 1 noname -0.3934 26 O13 -5.7975 -2.4863 1.1455 O.2 1 noname -0.2973 27 C11 -3.9174 -1.1990 1.7175 C.3 1 noname 0.0095 28 C12 -0.1871 2.2721 0.7644 C.3 1 noname 0.1509 29 O14 2.0996 0.8176 -1.2355 O.3 1 noname -0.3873 30 C13 1.3099 1.9420 0.8234 C.3 1 noname 0.1230 31 N2 -0.7092 3.1754 1.7738 N.3 1 noname 0.0360 32 O15 2.0268 3.0479 0.2905 O.3 1 noname -0.3860 33 C14 -1.3094 4.3436 1.3257 C.2 1 noname 0.0299 34 C15 -0.7435 2.8717 3.1333 C.2 1 noname -0.0415 35 O16 -1.1561 4.7145 0.1419 O.2 1 noname -0.2797 36 N3 -2.0796 5.0969 2.1973 N.3 1 noname 0.0788 37 C16 -1.4538 3.6684 4.0871 C.2 1 noname 0.0383 38 C17 -2.1671 4.7656 3.5176 C.2 1 noname 0.0604 39 O17 -2.9028 5.4516 4.2597 O.2 1 noname -0.2902 40 H1 -3.0032 -4.2576 -3.8892 H 1 noname 0.2283 41 H2 -2.2237 -0.3916 -1.8104 H 1 noname 0.0949 42 H3 -0.1494 -4.2231 -1.0365 H 1 noname 0.2283 43 H4 -3.2761 -0.1116 0.0131 H 1 noname 0.0550 44 H5 0.0354 -1.6121 0.8068 H 1 noname 0.0605 45 H6 0.2395 -1.7027 -1.0679 H 1 noname 0.0605 46 H7 -3.3784 3.0157 -3.1498 H 1 noname 0.0657 47 H8 -5.7888 -1.2147 -1.2251 H 1 noname 0.1316 48 H9 -5.6296 1.3720 -1.3076 H 1 noname 0.0647 49 H10 -0.4754 0.5741 -1.2087 H 1 noname 0.0657 50 H11 -4.5868 3.4362 -1.5540 H 1 noname 0.0656 51 H12 -1.5250 3.8639 -1.9161 H 1 noname 0.0591 52 H13 -0.9646 2.0697 -1.7401 H 1 noname 0.0591 53 H14 -5.3247 0.6345 1.0518 H 1 noname 0.2106 54 H15 2.0061 -0.1189 0.4574 H 1 noname 0.0657 55 H16 -3.1464 2.4788 0.6010 H 1 noname 0.2106 56 H17 -0.8299 1.9879 -3.8967 H 1 noname 0.2101 57 H18 -4.2556 -1.3295 2.7455 H 1 noname 0.0324 58 H19 -3.0322 -1.8114 1.5457 H 1 noname 0.0324 59 H20 -3.6730 -0.1507 1.5457 H 1 noname 0.0324 60 H21 -0.4609 2.8757 -0.1009 H 1 noname 0.0816 61 H22 2.3104 -0.0445 -1.6015 H 1 noname 0.2106 62 H23 1.7877 1.8412 1.7979 H 1 noname 0.0671 63 H24 2.3727 3.5816 1.0097 H 1 noname 0.2107 64 H25 -0.1991 1.9857 3.4601 H 1 noname 0.0759 65 H26 -2.5873 5.9036 1.8635 H 1 noname 0.1417 66 H27 -1.4517 3.4575 5.1565 H 1 noname 0.0685 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 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 15 20 1 20 16 21 1 21 16 18 1 22 17 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 20 26 2 27 20 27 1 28 22 28 1 29 23 29 1 30 23 30 1 31 28 31 1 32 28 30 1 33 30 32 1 34 31 33 1 35 31 34 1 36 33 35 2 37 33 36 1 38 34 37 2 39 36 38 1 40 37 38 1 41 38 39 2 42 5 40 1 43 7 41 1 44 10 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 27 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 29 61 1 64 30 62 1 65 32 63 1 66 34 64 1 67 36 65 1 68 37 66 1 @SUBSTRUCTURE 1 noname 1