@MOLECULE DB03363 72 76 1 SMALL USER_CHARGES @ATOM 1 P1 7.1925 0.2415 2.2020 P 1 noname 0.0386 2 O1 7.2123 -0.3442 3.5448 O.2 1 noname -0.1917 3 O2 5.6411 0.4340 1.8269 O.3 1 noname -0.1016 4 O3 8.0539 -0.7669 1.3076 O.3 1 noname -0.1495 5 O4 7.9251 1.6456 2.2964 O.3 1 noname -0.1615 6 P2 5.2181 1.4291 0.6465 P 1 noname -0.0967 7 C1 7.8996 -0.7445 -0.1045 C.3 1 noname 0.0916 8 O5 3.7734 1.6941 0.7395 O.2 1 noname -0.3582 9 O6 5.5192 0.6487 -0.6991 O.3 1 noname -0.2466 10 O7 6.0067 2.7999 0.7566 O.3 1 noname -0.3582 11 C2 8.8313 -1.8037 -0.7092 C.3 1 noname 0.1173 12 C3 5.6893 1.4743 -1.8405 C.3 1 noname 0.0788 13 O8 8.6080 -1.9951 -2.1075 O.3 1 noname -0.3196 14 C4 10.3039 -1.3995 -0.5922 C.3 1 noname 0.1174 15 C5 6.3442 0.6249 -2.9402 C.3 1 noname 0.1119 16 C6 9.7791 -2.6994 -2.5507 C.3 1 noname 0.1745 17 O9 10.8330 -1.6177 0.7145 O.3 1 noname -0.3871 18 C7 10.9758 -2.2863 -1.6529 C.3 1 noname 0.1595 19 O10 5.7415 -0.6697 -3.0554 O.3 1 noname -0.3483 20 C8 6.1734 1.3342 -4.2804 C.3 1 noname 0.1126 21 N1 10.0019 -2.5356 -3.9411 N.2 1 noname -0.0247 22 O11 11.6926 -3.4244 -1.1447 O.3 1 noname -0.3813 23 C9 6.0115 -1.0700 -4.3998 C.3 1 noname 0.1590 24 O12 7.4082 1.9261 -4.6690 O.3 1 noname -0.3873 25 C10 5.7065 0.2088 -5.2035 C.3 1 noname 0.1258 26 C11 9.9417 -3.6814 -4.7230 C.2 1 noname 0.1836 27 C12 10.2613 -1.2821 -4.4683 C.2 1 noname 0.1627 28 N2 5.3036 -2.2876 -4.7180 N.3 1 noname 0.0257 29 O13 6.3443 0.2009 -6.4732 O.3 1 noname -0.3857 30 C13 10.1742 -3.6126 -6.1310 C.2 1 noname 0.0681 31 C14 10.5238 -1.1067 -5.8582 C.2 1 noname 0.0397 32 C15 5.4876 -3.4624 -4.1009 C.2 1 noname 0.1238 33 C16 4.3380 -2.4975 -5.6609 C.2 1 noname -0.0362 34 C17 10.1146 -4.7347 -6.9493 C.2 1 noname 0.1165 35 C18 10.4743 -2.3012 -6.6441 C.2 1 noname 0.0236 36 N3 6.3422 -3.8205 -3.0814 N.2 1 noname -0.2441 37 C19 4.6012 -4.3795 -4.6696 C.2 1 noname 0.0254 38 N4 3.9019 -3.7690 -5.6390 N.2 1 noname -0.2172 39 O14 10.3256 -4.6251 -8.1765 O.2 1 noname -0.2931 40 C20 9.8058 -6.0412 -6.3754 C.3 1 noname -0.0007 41 C21 6.3212 -5.0993 -2.6038 C.2 1 noname 0.0503 42 C22 4.5742 -5.6956 -4.1770 C.2 1 noname 0.0729 43 N5 5.4422 -5.9993 -3.1563 N.2 1 noname -0.2575 44 N6 3.7384 -6.6139 -4.6808 N.3 1 noname -0.1031 45 H1 8.0479 1.8810 3.2189 H 1 noname 0.2283 46 H2 6.8696 -1.0468 -0.2936 H 1 noname 0.0605 47 H3 8.2464 0.2384 -0.4235 H 1 noname 0.0605 48 H4 8.5966 -2.7435 -0.2094 H 1 noname 0.0659 49 H5 4.6840 1.7428 -2.1650 H 1 noname 0.0593 50 H6 6.3917 2.2525 -1.5419 H 1 noname 0.0593 51 H7 10.4961 -0.3305 -0.6837 H 1 noname 0.0659 52 H8 7.3852 0.4323 -2.6811 H 1 noname 0.0656 53 H9 9.5717 -3.7687 -2.5094 H 1 noname 0.1331 54 H10 10.8997 -2.5611 0.8793 H 1 noname 0.2106 55 H11 11.8188 -1.8002 -2.1440 H 1 noname 0.0724 56 H12 5.5167 2.2039 -4.3002 H 1 noname 0.0657 57 H13 11.6817 -3.4070 -0.1849 H 1 noname 0.2110 58 H14 7.0237 -1.4343 -4.5755 H 1 noname 0.0853 59 H15 7.9086 2.1660 -3.8856 H 1 noname 0.2106 60 H16 4.6757 0.3267 -5.5376 H 1 noname 0.0674 61 H17 9.7134 -4.6287 -4.2346 H 1 noname 0.1271 62 H18 10.2589 -0.4311 -3.7873 H 1 noname 0.1263 63 H19 6.4857 -0.7059 -6.7547 H 1 noname 0.2107 64 H20 10.7462 -0.1303 -6.2886 H 1 noname 0.0681 65 H21 3.9605 -1.7407 -6.3485 H 1 noname 0.1016 66 H22 10.6800 -2.2052 -7.7102 H 1 noname 0.0634 67 H23 9.8219 -5.9732 -5.2877 H 1 noname 0.0313 68 H24 8.8164 -6.3581 -6.7051 H 1 noname 0.0313 69 H25 10.5486 -6.7676 -6.7051 H 1 noname 0.0313 70 H26 6.9925 -5.3958 -1.7979 H 1 noname 0.1062 71 H27 2.7766 -6.3712 -4.8707 H 1 noname 0.1258 72 H28 4.0704 -7.5487 -4.8707 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 1 32 27 31 2 33 28 32 1 34 28 33 1 35 30 34 1 36 30 35 2 37 31 35 1 38 32 36 2 39 32 37 1 40 33 38 2 41 34 39 2 42 34 40 1 43 36 41 1 44 37 42 2 45 37 38 1 46 41 43 2 47 42 44 1 48 42 43 1 49 5 45 1 50 7 46 1 51 7 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 14 51 1 56 15 52 1 57 16 53 1 58 17 54 1 59 18 55 1 60 20 56 1 61 22 57 1 62 23 58 1 63 24 59 1 64 25 60 1 65 26 61 1 66 27 62 1 67 29 63 1 68 31 64 1 69 33 65 1 70 35 66 1 71 40 67 1 72 40 68 1 73 40 69 1 74 41 70 1 75 44 71 1 76 44 72 1 @SUBSTRUCTURE 1 noname 1