@MOLECULE DB02217 47 50 1 SMALL USER_CHARGES @ATOM 1 P1 -1.1080 -1.6100 -2.6821 P 1 noname 0.0454 2 O1 -0.9062 -3.0613 -2.5799 O.2 1 noname -0.2120 3 O2 -1.8939 -1.2648 -4.0161 O.3 1 noname -0.1803 4 O3 -2.0415 -1.1710 -1.4815 O.3 1 noname -0.1803 5 C1 0.4396 -0.8070 -2.8020 C.3 1 noname 0.3060 6 O4 1.1978 -1.0138 -1.5579 O.3 1 noname -0.3284 7 O5 0.1599 0.6243 -3.0019 O.3 1 noname -0.3319 8 C2 1.2814 -1.3039 -4.0114 C.2 1 noname -0.0229 9 C3 0.7045 -0.3903 -0.3284 C.3 1 noname 0.0945 10 C4 0.2535 1.5683 -1.8953 C.3 1 noname 0.0802 11 C5 2.5984 -0.7556 -4.2432 C.2 1 noname -0.0360 12 C6 0.8346 -2.3050 -4.9640 C.2 1 noname -0.0360 13 C7 -0.0792 0.9268 -0.5256 C.3 1 noname 0.1096 14 C8 1.8474 -0.0314 0.6229 C.3 1 noname 0.0171 15 C9 3.4310 -1.1744 -5.3375 C.2 1 noname -0.0549 16 C10 1.6305 -2.7434 -6.0609 C.2 1 noname -0.0549 17 O6 0.1922 1.7765 0.5876 O.3 1 noname -0.3537 18 C11 1.3773 1.3007 1.2522 C.3 1 noname 0.1250 19 C12 2.9200 -2.1683 -6.2257 C.2 1 noname -0.0602 20 N1 2.3722 2.3279 1.3226 N.3 1 noname 0.0361 21 C13 2.7476 2.7496 2.5843 C.2 1 noname 0.0298 22 C14 2.9331 2.9061 0.1915 C.2 1 noname -0.0377 23 O7 2.2399 2.2484 3.6107 O.2 1 noname -0.2798 24 N2 3.6975 3.7380 2.6721 N.3 1 noname 0.0797 25 C15 3.9151 3.9224 0.2392 C.2 1 noname 0.0437 26 C16 4.2742 4.3124 1.5628 C.2 1 noname 0.0638 27 C17 4.5063 4.5173 -0.9559 C.3 1 noname -0.0339 28 O8 5.1382 5.2020 1.7199 O.2 1 noname -0.2887 29 H1 -2.1525 -2.0786 -4.4549 H 1 noname 0.2261 30 H2 -2.3843 -1.9519 -1.0406 H 1 noname 0.2261 31 H3 0.0573 -1.1896 0.0325 H 1 noname 0.0634 32 H4 1.3027 1.8625 -1.8662 H 1 noname 0.0596 33 H5 -0.5161 2.3134 -2.0969 H 1 noname 0.0596 34 H6 2.9801 0.0064 -3.5636 H 1 noname 0.0627 35 H7 -0.1529 -2.7521 -4.8494 H 1 noname 0.0627 36 H8 -1.1598 0.7914 -0.4795 H 1 noname 0.0655 37 H9 1.8806 -0.7870 1.4078 H 1 noname 0.0335 38 H10 2.7342 0.1691 0.0216 H 1 noname 0.0335 39 H11 4.4233 -0.7496 -5.4897 H 1 noname 0.0622 40 H12 1.2626 -3.4987 -6.7555 H 1 noname 0.0622 41 H13 1.1365 1.1537 2.3051 H 1 noname 0.0788 42 H14 3.5373 -2.5003 -7.0605 H 1 noname 0.0622 43 H15 2.5870 2.5460 -0.7773 H 1 noname 0.0762 44 H16 3.9829 4.0546 3.5878 H 1 noname 0.1418 45 H17 4.8391 3.7268 -1.6286 H 1 noname 0.0282 46 H18 3.7629 5.1345 -1.4603 H 1 noname 0.0282 47 H19 5.3583 5.1345 -0.6710 H 1 noname 0.0282 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 5 1 1 5 5 6 1 6 5 7 1 7 5 8 1 8 9 6 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 9 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 18 1 22 18 20 1 23 20 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 2 28 24 26 1 29 25 27 1 30 25 26 1 31 26 28 2 32 3 29 1 33 4 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 22 43 1 47 24 44 1 48 27 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1