@MOLECULE DB04266 53 53 1 SMALL USER_CHARGES @ATOM 1 P1 -4.5050 -5.2002 -3.0511 P 1 noname 0.0141 2 O1 -5.9079 -5.4901 -3.1974 O.2 1 noname -0.2307 3 O2 -3.9394 -4.7087 -4.3965 O.3 1 noname -0.1946 4 O3 -3.7598 -6.4759 -2.6164 O.3 1 noname -0.1946 5 C1 -4.3019 -4.0280 -1.9078 C.3 1 noname 0.0549 6 C2 -2.8113 -3.7200 -1.7524 C.3 1 noname -0.0402 7 C3 -2.6229 -2.6330 -0.6923 C.3 1 noname -0.0522 8 C4 -1.1323 -2.3250 -0.5369 C.3 1 noname -0.0489 9 C5 -0.9440 -1.2380 0.5233 C.3 1 noname 0.0341 10 C6 0.4784 -0.9441 0.6716 C.2 1 noname 0.0080 11 C7 1.3134 -1.6332 1.5998 C.2 1 noname 0.0684 12 C8 1.1419 0.0547 -0.1004 C.2 1 noname 0.0484 13 O4 0.7774 -2.5978 2.3774 O.3 1 noname -0.2494 14 N1 2.6496 -1.3396 1.7220 N.2 1 noname -0.2121 15 N2 2.4815 0.3140 0.0564 N.2 1 noname -0.2284 16 N3 0.4412 0.7574 -1.0008 N.3 1 noname -0.1010 17 C9 3.2701 -0.3672 0.9627 C.2 1 noname 0.1080 18 C10 0.9901 0.5568 -2.2840 C.3 1 noname 0.0302 19 O5 4.5853 -0.0955 1.0998 O.3 1 noname -0.2183 20 C11 0.1900 1.3591 -3.3121 C.3 1 noname 0.0955 21 O6 0.7427 1.1571 -4.6044 O.3 1 noname -0.3889 22 C12 0.2512 2.8463 -2.9580 C.3 1 noname 0.1093 23 O7 -0.4914 3.5910 -3.9122 O.3 1 noname -0.3875 24 C13 1.7081 3.3135 -2.9683 C.3 1 noname 0.1056 25 O8 1.7649 4.6938 -2.6397 O.3 1 noname -0.3878 26 C14 2.3037 3.0958 -4.3607 C.3 1 noname 0.0718 27 O9 3.6558 3.5293 -4.3702 O.3 1 noname -0.3934 28 H1 -3.7099 -5.4643 -4.9424 H 1 noname 0.2259 29 H2 -3.7338 -6.5203 -1.6577 H 1 noname 0.2259 30 H3 -4.7509 -3.1084 -2.2832 H 1 noname 0.0417 31 H4 -4.6161 -4.4352 -0.9468 H 1 noname 0.0417 32 H5 -2.3421 -4.6236 -1.3633 H 1 noname 0.0275 33 H6 -2.4769 -3.2969 -2.6997 H 1 noname 0.0275 34 H7 -3.0920 -1.7293 -1.0814 H 1 noname 0.0267 35 H8 -2.9572 -3.0560 0.2550 H 1 noname 0.0267 36 H9 -0.6632 -3.2287 -0.1478 H 1 noname 0.0270 37 H10 -0.7980 -1.9019 -1.4842 H 1 noname 0.0270 38 H11 -1.4008 -0.3244 0.1428 H 1 noname 0.0318 39 H12 -1.2660 -1.6511 1.4792 H 1 noname 0.0318 40 H13 0.9035 -2.3707 3.3016 H 1 noname 0.2199 41 H14 -0.3532 1.3317 -0.7575 H 1 noname 0.1297 42 H15 1.9960 0.9737 -2.2359 H 1 noname 0.0460 43 H16 0.8489 -0.5031 -2.4957 H 1 noname 0.0460 44 H17 4.8071 -0.0497 2.0327 H 1 noname 0.2215 45 H18 -0.8397 1.0076 -3.3775 H 1 noname 0.0642 46 H19 0.8167 0.2157 -4.7772 H 1 noname 0.2106 47 H20 -0.2244 3.0469 -1.9980 H 1 noname 0.0656 48 H21 -1.0882 4.1895 -3.4569 H 1 noname 0.2106 49 H22 2.2939 2.8071 -2.2011 H 1 noname 0.0652 50 H23 1.7691 4.7956 -1.6851 H 1 noname 0.2106 51 H24 2.3411 2.0226 -4.5479 H 1 noname 0.0591 52 H25 1.7828 3.7527 -5.0572 H 1 noname 0.0591 53 H26 3.9663 3.6289 -3.4673 H 1 noname 0.2101 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 2 15 12 16 1 16 14 17 2 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 20 21 1 22 20 22 1 23 22 23 1 24 22 24 1 25 24 25 1 26 24 26 1 27 26 27 1 28 3 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 9 38 1 39 9 39 1 40 13 40 1 41 16 41 1 42 18 42 1 43 18 43 1 44 19 44 1 45 20 45 1 46 21 46 1 47 22 47 1 48 23 48 1 49 24 49 1 50 25 50 1 51 26 51 1 52 26 52 1 53 27 53 1 @SUBSTRUCTURE 1 noname 1