@MOLECULE DB02062 56 57 1 SMALL USER_CHARGES @ATOM 1 P1 1.2200 5.0097 1.0732 P 1 noname 0.0288 2 O1 1.6919 5.9115 2.0919 O.2 1 noname -0.2582 3 O2 -0.1616 5.4743 0.5763 O.3 1 noname -0.2183 4 C1 1.0960 3.4884 1.7000 C.3 1 noname 0.0848 5 C2 2.2835 4.9999 -0.1883 C.3 1 noname 0.0429 6 N1 0.1537 3.4971 2.8178 N.3 1 noname -0.3182 7 C3 2.4687 3.0268 2.1937 C.3 1 noname -0.0388 8 C4 1.8050 4.0855 -1.2211 C.3 1 noname 0.0475 9 C5 0.4323 4.5471 -1.7147 C.2 1 noname 0.0427 10 C6 2.7911 4.0764 -2.3908 C.3 1 noname -0.0160 11 O3 -0.5580 3.7925 -1.6038 O.2 1 noname -0.2947 12 N2 0.2918 5.7603 -2.2661 N.3 1 noname -0.0702 13 C7 4.1009 3.6359 -1.9197 C.2 1 noname -0.0531 14 C8 -0.9732 6.1857 -2.7211 C.3 1 noname 0.0971 15 C9 5.0214 4.5676 -1.4540 C.2 1 noname -0.0524 16 C10 4.4275 2.2849 -1.9369 C.2 1 noname -0.0524 17 C11 -0.8635 7.5318 -3.2757 C.2 1 noname 0.1439 18 C12 -1.4746 5.2275 -3.8034 C.3 1 noname -0.0397 19 C13 6.2684 4.1482 -1.0055 C.2 1 noname -0.0460 20 C14 5.6745 1.8656 -1.4884 C.2 1 noname -0.0460 21 O4 -1.5279 8.4677 -2.7806 O.2 1 noname -0.2495 22 O5 -0.0446 7.7656 -4.3231 O.3 1 noname -0.2139 23 C15 6.5950 2.7972 -1.0227 C.2 1 noname -0.0403 24 C16 7.8420 2.3779 -0.5742 C.2 1 noname -0.0409 25 C17 8.1686 1.0269 -0.5913 C.2 1 noname -0.0477 26 C18 8.7625 3.3095 -0.1085 C.2 1 noname -0.0477 27 C19 9.4156 0.6076 -0.1428 C.2 1 noname -0.0576 28 C20 10.0095 2.8902 0.3400 C.2 1 noname -0.0576 29 C21 10.3361 1.5392 0.3229 C.2 1 noname -0.0607 30 H1 -0.7255 5.6639 1.3297 H 1 noname 0.2237 31 H2 0.7076 2.7395 1.0098 H 1 noname 0.0590 32 H3 2.2746 5.9807 -0.6636 H 1 noname 0.0402 33 H4 3.2249 4.5660 0.1486 H 1 noname 0.0402 34 H5 0.4970 3.5002 3.7676 H 1 noname 0.1193 35 H6 -0.8405 3.5002 2.6401 H 1 noname 0.1193 36 H7 2.4803 3.0229 3.2836 H 1 noname 0.0254 37 H8 2.6681 2.0208 1.8246 H 1 noname 0.0254 38 H9 3.2355 3.7079 1.8246 H 1 noname 0.0254 39 H10 1.7385 3.0976 -0.7652 H 1 noname 0.0408 40 H11 2.4561 3.3175 -3.0979 H 1 noname 0.0324 41 H12 2.9218 5.1075 -2.7193 H 1 noname 0.0324 42 H13 1.1169 6.3384 -2.3368 H 1 noname 0.1318 43 H14 -1.6207 6.2134 -1.8447 H 1 noname 0.0575 44 H15 4.7653 5.6270 -1.4406 H 1 noname 0.0625 45 H16 3.7057 1.5544 -2.3021 H 1 noname 0.0625 46 H17 -1.3231 4.1988 -3.4764 H 1 noname 0.0252 47 H18 -2.5365 5.4005 -3.9782 H 1 noname 0.0252 48 H19 -0.9214 5.4005 -4.7265 H 1 noname 0.0252 49 H20 6.9902 4.8788 -0.6403 H 1 noname 0.0629 50 H21 5.9306 0.8062 -1.5018 H 1 noname 0.0629 51 H22 0.2461 6.9296 -4.6949 H 1 noname 0.2213 52 H23 7.4468 0.2963 -0.9565 H 1 noname 0.0629 53 H24 8.5064 4.3689 -0.0950 H 1 noname 0.0629 54 H25 9.6717 -0.4518 -0.1563 H 1 noname 0.0622 55 H26 10.7313 3.6208 0.7052 H 1 noname 0.0622 56 H27 11.3140 1.2104 0.6746 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 8 9 1 9 8 10 1 10 9 11 2 11 9 12 1 12 10 13 1 13 14 12 1 14 13 15 2 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 16 20 2 20 17 21 2 21 17 22 1 22 19 23 2 23 20 23 1 24 23 24 1 25 24 25 2 26 24 26 1 27 25 27 1 28 26 28 2 29 27 29 2 30 28 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 6 35 1 37 7 36 1 38 7 37 1 39 7 38 1 40 8 39 1 41 10 40 1 42 10 41 1 43 12 42 1 44 14 43 1 45 15 44 1 46 16 45 1 47 18 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 20 50 1 52 22 51 1 53 25 52 1 54 26 53 1 55 27 54 1 56 28 55 1 57 29 56 1 @SUBSTRUCTURE 1 noname 1