@MOLECULE DB02046 57 59 1 SMALL USER_CHARGES @ATOM 1 P1 3.8974 0.1150 0.9899 P 1 noname 0.0227 2 O1 3.3404 -0.0248 2.3580 O.2 1 noname -0.2256 3 O2 5.4737 0.3139 1.1392 O.3 1 noname -0.1907 4 O3 3.3573 1.4730 0.3484 O.3 1 noname -0.1907 5 C1 3.6211 -1.2627 -0.0383 C.3 1 noname 0.1254 6 N1 4.1584 -2.4422 0.6289 N.3 1 noname -0.0630 7 C2 4.3676 -1.2211 -1.3926 C.3 1 noname 0.0034 8 C3 3.0530 -3.2575 1.1380 C.2 1 noname 0.0507 9 C4 3.9034 -0.1309 -2.2607 C.2 1 noname -0.0314 10 O4 1.8459 -3.0174 0.9192 O.2 1 noname -0.2897 11 C5 3.5592 -4.4454 1.9750 C.3 1 noname 0.0884 12 C6 2.8064 -0.1042 -3.1171 C.2 1 noname -0.0322 13 C7 4.5212 1.1188 -2.3401 C.2 1 noname -0.1056 14 N2 2.3906 -5.2330 2.3383 N.3 1 noname -0.0577 15 C8 4.2662 -4.0318 3.2808 C.3 1 noname -0.0265 16 C9 2.7510 1.2185 -3.6129 C.2 1 noname -0.0886 17 C10 1.8702 -1.1047 -3.5209 C.2 1 noname -0.0399 18 N3 3.7858 1.9223 -3.1345 N.3 1 noname -0.0759 19 C11 2.3479 -6.4837 1.5783 C.2 1 noname 0.0531 20 C12 4.7263 -5.2837 4.0303 C.3 1 noname -0.0451 21 C13 1.7305 1.6446 -4.5138 C.2 1 noname -0.0441 22 C14 0.8924 -0.7071 -4.4852 C.2 1 noname -0.0540 23 O5 2.9332 -6.6625 0.4884 O.2 1 noname -0.2818 24 C15 1.5315 -7.5047 2.2545 C.2 1 noname 0.0816 25 C16 5.4282 -4.8732 5.3264 C.3 1 noname -0.0627 26 C17 5.6981 -6.0752 3.1528 C.3 1 noname -0.0627 27 C18 0.8218 0.6405 -4.9631 C.2 1 noname -0.0512 28 O6 1.3660 -8.7453 1.7793 O.3 1 noname -0.3386 29 C19 0.8357 -7.4033 3.4472 C.2 1 noname 0.0338 30 C20 0.5404 -9.4390 2.6037 C.2 1 noname 0.0526 31 C21 0.1913 -8.6170 3.6629 C.2 1 noname 0.0117 32 H1 5.7057 0.3432 2.0703 H 1 noname 0.2260 33 H2 3.1146 2.0833 1.0485 H 1 noname 0.2260 34 H3 2.5680 -1.4245 -0.2686 H 1 noname 0.0628 35 H4 5.1401 -2.6600 0.7234 H 1 noname 0.1322 36 H5 5.4101 -0.9879 -1.1759 H 1 noname 0.0341 37 H6 4.1136 -2.1372 -1.9259 H 1 noname 0.0341 38 H7 4.2559 -5.0317 1.3759 H 1 noname 0.0566 39 H8 5.4464 1.4239 -1.8512 H 1 noname 0.0792 40 H9 1.7041 -4.9506 3.0232 H 1 noname 0.1322 41 H10 5.1678 -3.4898 2.9952 H 1 noname 0.0290 42 H11 3.5165 -3.5499 3.9084 H 1 noname 0.0290 43 H12 1.9002 -2.1160 -3.1155 H 1 noname 0.0629 44 H13 3.9785 2.8927 -3.3380 H 1 noname 0.1522 45 H14 3.8618 -5.9043 4.2662 H 1 noname 0.0298 46 H15 1.6495 2.6811 -4.8412 H 1 noname 0.0642 47 H16 0.1864 -1.4463 -4.8637 H 1 noname 0.0622 48 H17 5.7261 -5.7656 5.8767 H 1 noname 0.0233 49 H18 6.3118 -4.2807 5.0891 H 1 noname 0.0233 50 H19 4.7466 -4.2807 5.9367 H 1 noname 0.0233 51 H20 6.3859 -6.6354 3.7863 H 1 noname 0.0233 52 H21 5.1383 -6.7671 2.5235 H 1 noname 0.0233 53 H22 6.2624 -5.3870 2.5235 H 1 noname 0.0233 54 H23 0.0548 0.9096 -5.6892 H 1 noname 0.0623 55 H24 0.8015 -6.5288 4.0969 H 1 noname 0.0652 56 H25 0.2169 -10.4676 2.4443 H 1 noname 0.0900 57 H26 -0.4598 -8.8736 4.4985 H 1 noname 0.0644 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 9 12 1 12 9 13 2 13 11 14 1 14 11 15 1 15 12 16 2 16 12 17 1 17 13 18 1 18 14 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 17 22 2 23 19 23 2 24 19 24 1 25 20 25 1 26 20 26 1 27 21 27 2 28 22 27 1 29 24 28 1 30 24 29 2 31 28 30 1 32 29 31 1 33 30 31 2 34 3 32 1 35 4 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 11 38 1 41 13 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 17 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 26 53 1 56 27 54 1 57 29 55 1 58 30 56 1 59 31 57 1 @SUBSTRUCTURE 1 noname 1