@MOLECULE DB03268 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 0.3828 8.3207 3.2042 O.2 1 noname -0.2864 2 C1 1.1574 7.7510 2.4055 C.2 1 noname 0.0557 3 N1 2.1399 6.7191 2.8603 N.3 1 noname -0.0590 4 C2 1.1519 8.0762 0.8870 C.3 1 noname 0.1260 5 C3 1.8861 5.3090 2.4403 C.3 1 noname 0.0062 6 C4 3.5309 7.2047 2.7412 C.3 1 noname 0.0309 7 N2 2.4437 8.2583 0.4526 N.2 1 noname -0.2134 8 C5 0.4998 6.9272 0.0926 C.3 1 noname -0.0219 9 C6 2.1094 4.9083 0.9649 C.3 1 noname -0.0398 10 C7 4.5104 6.4865 3.5603 C.2 1 noname -0.0470 11 C8 2.7930 9.3723 -0.0597 C.2 1 noname 0.0342 12 C9 1.4072 5.6981 -0.1872 C.3 1 noname -0.0495 13 C10 4.3711 6.4162 4.9878 C.2 1 noname -0.0485 14 C11 5.5064 5.7961 2.8312 C.2 1 noname -0.0485 15 O2 1.9144 10.3509 -0.1731 O.3 1 noname -0.2581 16 C12 4.1365 9.5617 -0.5115 C.3 1 noname 0.1202 17 C13 5.2637 5.5536 5.6855 C.2 1 noname -0.0450 18 C14 6.3874 4.9443 3.5532 C.2 1 noname -0.0450 19 N3 4.1316 9.8496 -1.8560 N.2 1 noname -0.2244 20 C15 4.7740 10.7215 0.2561 C.3 1 noname 0.0026 21 C16 6.2912 4.8005 4.9915 C.2 1 noname -0.0401 22 C17 4.2035 8.9059 -2.7103 C.2 1 noname 0.0192 23 C18 6.1456 10.9148 -0.2051 C.2 1 noname -0.0179 24 C19 7.2466 3.9497 5.7216 C.2 1 noname -0.0409 25 O3 4.2826 7.6524 -2.3040 O.3 1 noname -0.2659 26 C20 4.1985 9.2053 -4.1086 C.3 1 noname -0.0002 27 C21 6.9307 11.9184 0.3504 C.2 1 noname -0.0010 28 C22 6.6664 10.0953 -1.1997 C.2 1 noname -0.0219 29 C23 8.3046 3.2207 5.0386 C.2 1 noname -0.0477 30 C24 7.1975 3.8254 7.1703 C.2 1 noname -0.0477 31 C25 8.2366 12.1025 -0.0887 C.2 1 noname 0.0312 32 C26 7.9723 10.2794 -1.6388 C.2 1 noname 0.0055 33 C27 9.2664 2.4363 5.7367 C.2 1 noname -0.0576 34 C28 8.1420 3.0503 7.9023 C.2 1 noname -0.0576 35 C29 8.7574 11.2829 -1.0833 C.2 1 noname 0.0315 36 C30 9.0048 13.0844 0.4548 C.2 1 noname 0.1012 37 C31 9.1580 2.3790 7.1594 C.2 1 noname -0.0607 38 C32 10.0634 11.4670 -1.5225 C.2 1 noname 0.0918 39 O4 8.8265 13.4284 1.6116 O.2 1 noname -0.3015 40 O5 10.5317 10.7300 -2.4169 O.2 1 noname -0.2585 41 O6 10.8259 12.4417 -0.9830 O.3 1 noname -0.2183 42 H1 0.6745 9.0323 0.6726 H 1 noname 0.0649 43 H2 2.6138 4.7313 3.0101 H 1 noname 0.0435 44 H3 0.8198 5.1706 2.6193 H 1 noname 0.0435 45 H4 3.8230 7.0155 1.7083 H 1 noname 0.0486 46 H5 3.5226 8.2241 3.1273 H 1 noname 0.0486 47 H6 -0.3040 6.5582 0.7297 H 1 noname 0.0293 48 H7 0.2696 7.3494 -0.8856 H 1 noname 0.0293 49 H8 3.1745 5.0744 0.8030 H 1 noname 0.0280 50 H9 1.6986 3.9009 0.8982 H 1 noname 0.0280 51 H10 0.7310 4.9706 -0.6363 H 1 noname 0.0268 52 H11 2.2313 6.1088 -0.7705 H 1 noname 0.0268 53 H12 3.6171 6.9953 5.5210 H 1 noname 0.0626 54 H13 5.5919 5.9161 1.7512 H 1 noname 0.0626 55 H14 1.6495 10.6460 0.7011 H 1 noname 0.2196 56 H15 4.6705 8.6162 -0.4175 H 1 noname 0.0645 57 H16 5.1588 5.4684 6.7671 H 1 noname 0.0629 58 H17 7.1465 4.3945 2.9968 H 1 noname 0.0629 59 H18 4.2360 11.6302 -0.0139 H 1 noname 0.0342 60 H19 4.8486 10.4227 1.3017 H 1 noname 0.0342 61 H20 4.2843 7.6266 -1.3444 H 1 noname 0.2195 62 H21 4.1965 8.2765 -4.6790 H 1 noname 0.0317 63 H22 3.3076 9.7838 -4.3531 H 1 noname 0.0317 64 H23 5.0876 9.7838 -4.3595 H 1 noname 0.0317 65 H24 6.5223 12.5610 1.1303 H 1 noname 0.0633 66 H25 6.0508 9.3083 -1.6353 H 1 noname 0.0625 67 H26 8.3803 3.2643 3.9521 H 1 noname 0.0629 68 H27 6.4169 4.3368 7.7334 H 1 noname 0.0629 69 H28 8.3807 9.6367 -2.4188 H 1 noname 0.0631 70 H29 10.0530 1.9019 5.2041 H 1 noname 0.0622 71 H30 8.0893 2.9740 8.9884 H 1 noname 0.0622 72 H31 9.8010 13.6210 -0.0612 H 1 noname 0.1098 73 H32 9.8919 1.7897 7.7092 H 1 noname 0.0622 74 H33 10.7837 12.3878 -0.0254 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 1 17 13 17 1 18 14 18 2 19 16 19 1 20 16 20 1 21 17 21 2 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 2 31 24 30 1 32 27 31 1 33 28 32 2 34 29 33 1 35 30 34 2 36 31 35 2 37 31 36 1 38 32 35 1 39 33 37 2 40 34 37 1 41 35 38 1 42 36 39 2 43 38 40 2 44 38 41 1 45 4 42 1 46 5 43 1 47 5 44 1 48 6 45 1 49 6 46 1 50 8 47 1 51 8 48 1 52 9 49 1 53 9 50 1 54 12 51 1 55 12 52 1 56 13 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 17 57 1 61 18 58 1 62 20 59 1 63 20 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 28 66 1 70 29 67 1 71 30 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 36 72 1 76 37 73 1 77 41 74 1 @SUBSTRUCTURE 1 noname 1