@MOLECULE DB04045 95 97 1 SMALL USER_CHARGES @ATOM 1 S1 12.9106 -9.4578 -12.6187 S.3 1 noname -0.0256 2 C1 12.6642 -10.5043 -13.9741 C.2 1 noname 0.1343 3 C2 11.8006 -9.9333 -11.2839 C.3 1 noname 0.0206 4 O1 13.3378 -10.3476 -15.0154 O.2 1 noname -0.2790 5 C3 11.6694 -11.5705 -13.9017 C.3 1 noname 0.1109 6 C4 12.0186 -9.0077 -10.0853 C.3 1 noname 0.0510 7 C5 12.2948 -12.7856 -13.3879 C.2 1 noname 0.1405 8 C6 11.1064 -11.8384 -15.2989 C.3 1 noname -0.0451 9 N1 11.1706 -9.3709 -9.0656 N.2 1 noname -0.2307 10 O2 11.8749 -13.3062 -12.3319 O.2 1 noname -0.2520 11 O3 13.3267 -13.3469 -14.0533 O.3 1 noname -0.2158 12 C7 11.1850 -8.7277 -7.9648 C.2 1 noname 0.0181 13 O4 12.0141 -7.7132 -7.8040 O.3 1 noname -0.2652 14 C8 10.3031 -9.1054 -6.9044 C.3 1 noname 0.0312 15 C9 10.5211 -8.1799 -5.7057 C.3 1 noname 0.0491 16 N2 9.6732 -8.5431 -4.6861 N.2 1 noname -0.2205 17 C10 9.6876 -7.8999 -3.5853 C.2 1 noname 0.0326 18 O5 10.5166 -6.8854 -3.4245 O.3 1 noname -0.2575 19 C11 8.8057 -8.2776 -2.5249 C.3 1 noname 0.1249 20 O6 9.5670 -8.6348 -1.3806 O.3 1 noname -0.3838 21 C12 7.8889 -7.1020 -2.1809 C.3 1 noname 0.0229 22 C13 6.9453 -7.5062 -1.0463 C.3 1 noname 0.0705 23 C14 7.0686 -6.7173 -3.4137 C.3 1 noname -0.0547 24 C15 8.7359 -5.9071 -1.7386 C.3 1 noname -0.0547 25 O7 6.0944 -6.4151 -0.7270 O.3 1 noname -0.1470 26 P1 5.1447 -6.8218 0.4150 P 1 noname 0.0666 27 O8 4.2818 -5.7154 0.7387 O.2 1 noname -0.1857 28 O9 4.2921 -8.0246 -0.0302 O.3 1 noname -0.0271 29 O10 5.9703 -7.2091 1.6559 O.3 1 noname -0.1576 30 P2 3.3424 -8.4313 1.1118 P 1 noname 0.0671 31 O11 2.5452 -9.5559 0.6955 O.2 1 noname -0.1856 32 O12 2.4196 -7.2480 1.4580 O.3 1 noname -0.1456 33 O13 4.1680 -8.8186 2.3527 O.3 1 noname -0.1575 34 C16 1.5439 -7.6231 2.5110 C.3 1 noname 0.0915 35 C17 0.6270 -6.4475 2.8550 C.3 1 noname 0.1143 36 O14 1.4087 -5.3449 3.2632 O.3 1 noname -0.3482 37 C18 -0.2440 -6.8149 4.0613 C.3 1 noname 0.1318 38 C19 0.4937 -4.6025 4.0531 C.3 1 noname 0.1590 39 O15 -1.5921 -6.9681 3.6425 O.3 1 noname -0.1482 40 C20 -0.1360 -5.6163 5.0010 C.3 1 noname 0.1271 41 N3 1.1477 -3.5200 4.6971 N.3 1 noname 0.0257 42 P3 -1.6780 -8.0867 2.5876 P 1 noname 0.0165 43 O16 -1.4378 -5.1802 5.3635 O.3 1 noname -0.3856 44 C21 2.2060 -3.5940 5.5229 C.2 1 noname 0.1238 45 C22 0.8430 -2.2192 4.5027 C.2 1 noname -0.0362 46 O17 -3.0452 -8.2421 2.1629 O.2 1 noname -0.1963 47 O18 -1.1771 -9.4084 3.1989 O.3 1 noname -0.1643 48 O19 -0.8028 -7.7175 1.3755 O.3 1 noname -0.1643 49 N4 2.8710 -4.6791 6.0184 N.2 1 noname -0.2441 50 C23 2.5581 -2.2749 5.8090 C.2 1 noname 0.0254 51 N5 1.7121 -1.4428 5.1941 N.2 1 noname -0.2172 52 C24 3.9561 -4.4764 6.8268 C.2 1 noname 0.0503 53 C25 3.6833 -2.0701 6.6389 C.2 1 noname 0.0729 54 N6 4.3339 -3.1872 7.1050 N.2 1 noname -0.2575 55 N7 4.0989 -0.8369 6.9584 N.3 1 noname -0.1031 56 H1 10.7702 -9.7383 -11.5814 H 1 noname 0.0404 57 H2 12.0829 -10.9173 -10.9098 H 1 noname 0.0404 58 H3 10.8933 -11.2646 -13.2001 H 1 noname 0.0497 59 H4 13.0203 -9.1797 -9.6914 H 1 noname 0.0524 60 H5 11.7076 -8.0006 -10.3631 H 1 noname 0.0524 61 H6 11.0399 -12.9138 -15.4638 H 1 noname 0.0243 62 H7 10.1135 -11.3961 -15.3815 H 1 noname 0.0243 63 H8 11.7645 -11.3961 -16.0468 H 1 noname 0.0243 64 H9 13.9632 -13.6931 -13.4234 H 1 noname 0.2213 65 H10 12.1453 -7.5526 -6.8667 H 1 noname 0.2195 66 H11 9.2965 -8.9310 -7.2843 H 1 noname 0.0372 67 H12 10.6091 -10.1101 -6.6126 H 1 noname 0.0372 68 H13 11.5228 -8.3519 -5.3119 H 1 noname 0.0520 69 H14 10.2102 -7.1728 -5.9835 H 1 noname 0.0520 70 H15 10.6479 -6.7248 -2.4872 H 1 noname 0.2196 71 H16 8.2647 -9.1686 -2.8435 H 1 noname 0.0697 72 H17 9.6125 -9.5912 -1.3123 H 1 noname 0.2111 73 H18 6.2858 -8.2900 -1.4187 H 1 noname 0.0583 74 H19 7.5457 -7.6779 -0.1529 H 1 noname 0.0583 75 H20 6.7307 -7.6205 -3.9217 H 1 noname 0.0238 76 H21 6.2044 -6.1286 -3.1059 H 1 noname 0.0238 77 H22 7.6864 -6.1286 -4.0919 H 1 noname 0.0238 78 H23 8.7653 -5.8657 -0.6498 H 1 noname 0.0238 79 H24 9.7490 -6.0169 -2.1254 H 1 noname 0.0238 80 H25 8.2969 -4.9875 -2.1254 H 1 noname 0.0238 81 H26 6.0158 -8.1656 1.7242 H 1 noname 0.2283 82 H27 4.2135 -9.7751 2.4211 H 1 noname 0.2283 83 H28 0.9271 -8.4247 2.1047 H 1 noname 0.0605 84 H29 2.1869 -7.8125 3.3705 H 1 noname 0.0605 85 H30 0.0558 -6.1435 1.9779 H 1 noname 0.0657 86 H31 0.0055 -7.7696 4.5244 H 1 noname 0.0671 87 H32 -0.2340 -4.0806 3.4317 H 1 noname 0.0853 88 H33 0.3552 -5.7744 5.9611 H 1 noname 0.0674 89 H34 -1.5121 -5.1553 6.3203 H 1 noname 0.2107 90 H35 0.0235 -1.8530 3.8843 H 1 noname 0.1016 91 H36 -1.2003 -9.3471 4.1567 H 1 noname 0.2283 92 H37 -0.4939 -8.5195 0.9477 H 1 noname 0.2283 93 H38 4.5065 -5.3218 7.2395 H 1 noname 0.1062 94 H39 5.0844 -0.6515 7.0788 H 1 noname 0.1258 95 H40 3.4266 -0.0927 7.0788 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 9 12 2 12 12 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 17 19 1 19 19 20 1 20 19 21 1 21 21 22 1 22 21 23 1 23 21 24 1 24 22 25 1 25 25 26 1 26 26 27 2 27 26 28 1 28 26 29 1 29 28 30 1 30 30 31 2 31 30 32 1 32 30 33 1 33 32 34 1 34 35 34 1 35 35 36 1 36 35 37 1 37 36 38 1 38 37 39 1 39 37 40 1 40 38 41 1 41 38 40 1 42 39 42 1 43 40 43 1 44 41 44 1 45 41 45 1 46 42 46 2 47 42 47 1 48 42 48 1 49 44 49 2 50 44 50 1 51 45 51 2 52 49 52 1 53 50 53 2 54 50 51 1 55 52 54 2 56 53 55 1 57 53 54 1 58 3 56 1 59 3 57 1 60 5 58 1 61 6 59 1 62 6 60 1 63 8 61 1 64 8 62 1 65 8 63 1 66 11 64 1 67 13 65 1 68 14 66 1 69 14 67 1 70 15 68 1 71 15 69 1 72 18 70 1 73 19 71 1 74 20 72 1 75 22 73 1 76 22 74 1 77 23 75 1 78 23 76 1 79 23 77 1 80 24 78 1 81 24 79 1 82 24 80 1 83 29 81 1 84 33 82 1 85 34 83 1 86 34 84 1 87 35 85 1 88 37 86 1 89 38 87 1 90 40 88 1 91 43 89 1 92 45 90 1 93 47 91 1 94 48 92 1 95 52 93 1 96 55 94 1 97 55 95 1 @SUBSTRUCTURE 1 noname 1