@MOLECULE DB07205 52 54 1 SMALL USER_CHARGES @ATOM 1 P1 7.8730 -1.3222 0.9400 P 1 noname 0.0149 2 O1 8.6334 -0.4795 1.8262 O.2 1 noname -0.1967 3 O2 6.3815 -0.9500 1.0317 O.3 1 noname -0.1525 4 O3 8.0603 -2.7958 1.3462 O.3 1 noname -0.1645 5 O4 8.3640 -1.1219 -0.5059 O.3 1 noname -0.1645 6 C1 5.6316 -1.7809 0.1578 C.3 1 noname 0.0914 7 C2 4.1498 -1.4112 0.2490 C.3 1 noname 0.1130 8 O5 3.6996 -1.5948 1.5745 O.3 1 noname -0.3483 9 C3 3.3283 -2.3772 -0.6116 C.3 1 noname 0.1127 10 C4 2.3044 -1.7787 1.3965 C.3 1 noname 0.1590 11 O6 2.8159 -1.6860 -1.7412 O.3 1 noname -0.3873 12 C5 2.1724 -2.8136 0.2855 C.3 1 noname 0.1258 13 N1 1.6848 -2.1445 2.6197 N.3 1 noname 0.0259 14 O7 0.9432 -2.6197 -0.3984 O.3 1 noname -0.3857 15 C6 1.9909 -3.1998 3.3943 C.2 1 noname 0.1244 16 C7 0.7284 -1.4193 3.2381 C.2 1 noname -0.0361 17 N2 2.8827 -4.2155 3.1985 N.2 1 noname -0.2429 18 C8 1.1963 -3.0781 4.5344 C.2 1 noname 0.0268 19 N3 0.4185 -1.9969 4.4240 N.2 1 noname -0.2169 20 C9 3.0291 -5.1634 4.1743 C.2 1 noname 0.0507 21 C10 1.3555 -4.0554 5.5425 C.2 1 noname 0.0741 22 N4 2.2733 -5.0523 5.3139 N.2 1 noname -0.2558 23 N5 0.6408 -4.0118 6.6751 N.3 1 noname -0.0930 24 C11 1.5133 -3.9066 7.7777 C.3 1 noname 0.0017 25 C12 0.6971 -3.8569 9.0709 C.3 1 noname -0.0379 26 C13 1.6439 -3.7427 10.2674 C.3 1 noname -0.0459 27 C14 0.8278 -3.6930 11.5606 C.3 1 noname -0.0627 28 C15 2.5752 -4.9562 10.2984 C.3 1 noname -0.0627 29 H1 8.0691 -2.8651 2.3037 H 1 noname 0.2283 30 H2 8.5039 -1.9777 -0.9178 H 1 noname 0.2283 31 H3 5.9795 -1.5363 -0.8458 H 1 noname 0.0605 32 H4 5.7516 -2.7929 0.5446 H 1 noname 0.0605 33 H5 4.0046 -0.3621 -0.0090 H 1 noname 0.0657 34 H6 3.9006 -3.2021 -1.0360 H 1 noname 0.0657 35 H7 1.8058 -0.8359 1.1714 H 1 noname 0.0853 36 H8 2.5184 -2.3208 -2.3970 H 1 noname 0.2106 37 H9 2.1355 -3.8620 0.5815 H 1 noname 0.0674 38 H10 0.2356 -2.5081 0.2407 H 1 noname 0.2107 39 H11 0.2770 -0.5098 2.8417 H 1 noname 0.1016 40 H12 3.7311 -5.9874 4.0469 H 1 noname 0.1062 41 H13 -0.3683 -4.0510 6.6942 H 1 noname 0.1296 42 H14 2.0922 -4.8301 7.7766 H 1 noname 0.0432 43 H15 2.0169 -2.9475 7.6566 H 1 noname 0.0432 44 H16 0.1157 -2.9354 9.0408 H 1 noname 0.0282 45 H17 0.1910 -4.8180 9.1608 H 1 noname 0.0282 46 H18 2.2363 -2.8323 10.1764 H 1 noname 0.0297 47 H19 0.6161 -4.7083 11.8960 H 1 noname 0.0233 48 H20 1.3955 -3.1676 12.3285 H 1 noname 0.0233 49 H21 -0.1097 -3.1676 11.3786 H 1 noname 0.0233 50 H22 2.7837 -5.2279 11.3332 H 1 noname 0.0233 51 H23 2.0967 -5.7945 9.7921 H 1 noname 0.0233 52 H24 3.5087 -4.7108 9.7921 H 1 noname 0.0233 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 12 14 1 15 13 15 1 16 13 16 1 17 15 17 2 18 15 18 1 19 16 19 2 20 17 20 1 21 18 21 2 22 18 19 1 23 20 22 2 24 21 23 1 25 21 22 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 16 39 1 42 20 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1