@MOLECULE DB03300 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 -6.7300 11.5078 -6.7403 S.3 1 noname -0.1248 2 C1 -6.2411 10.2107 -5.7561 C.2 1 noname -0.0024 3 C2 -5.0961 10.3533 -5.0660 C.2 1 noname -0.0009 4 C3 -7.0990 9.0261 -5.7259 C.3 1 noname 0.0835 5 S2 -4.1789 11.7771 -5.2122 S.3 1 noname -0.1222 6 C4 -4.6496 9.2811 -4.1949 C.3 1 noname 0.1155 7 N1 -7.5108 8.6764 -7.0507 N.3 1 noname -0.1075 8 C5 -6.4334 7.8343 -4.9155 C.3 1 noname 0.1345 9 O1 -5.0072 8.0004 -4.7575 O.3 1 noname -0.3499 10 C6 -3.1432 9.3315 -4.0609 C.3 1 noname 0.0935 11 C7 -7.5909 7.4094 -7.5252 C.2 1 noname -0.0033 12 N2 -6.6040 6.5428 -5.5200 N.3 1 noname -0.0923 13 O2 -2.7175 8.2083 -3.2915 O.3 1 noname -0.1454 14 C8 -7.1396 6.3032 -6.7472 C.2 1 noname -0.0164 15 C9 -8.1441 7.1208 -8.7875 C.2 1 noname 0.0632 16 P1 -1.1961 8.4362 -2.8942 P 1 noname 0.0672 17 N3 -7.2398 5.0226 -7.2099 N.2 1 noname -0.2209 18 O3 -8.5582 8.0408 -9.5254 O.2 1 noname -0.2816 19 N4 -8.2205 5.8167 -9.1926 N.3 1 noname 0.0460 20 O4 -0.7609 7.2913 -2.0844 O.2 1 noname -0.1856 21 O5 -0.3694 8.5959 -4.2588 O.3 1 noname -0.0270 22 O6 -1.1485 9.7558 -2.0179 O.3 1 noname -0.1575 23 C10 -7.7833 4.7637 -8.4374 C.2 1 noname -0.0811 24 P2 1.2259 8.5446 -4.2568 P 1 noname 0.0671 25 N5 -7.8852 3.5067 -8.8904 N.3 1 noname -0.1237 26 O7 1.6418 8.1993 -5.6269 O.2 1 noname -0.1856 27 O8 1.9680 9.9177 -3.9139 O.3 1 noname -0.1456 28 O9 1.7471 7.3896 -3.3043 O.3 1 noname -0.1575 29 C11 1.3243 10.7976 -2.9972 C.3 1 noname 0.0915 30 C12 2.1558 12.0529 -2.7612 C.3 1 noname 0.1127 31 O10 1.5207 12.9099 -1.8300 O.3 1 noname -0.3508 32 C13 2.3817 12.9027 -4.0044 C.3 1 noname 0.1124 33 C14 2.3558 14.0650 -1.8918 C.3 1 noname 0.1514 34 O11 3.4643 12.3842 -4.7589 O.3 1 noname -0.3873 35 C15 2.7850 14.2084 -3.3636 C.3 1 noname 0.1230 36 N6 1.6128 15.1921 -1.4588 N.3 1 noname 0.0554 37 O12 4.1686 14.4228 -3.4241 O.3 1 noname -0.3860 38 C16 2.0518 15.8715 -0.3428 C.2 1 noname 0.1025 39 C17 0.4742 15.5745 -2.1683 C.2 1 noname -0.0516 40 O13 3.0667 15.5092 0.2906 O.2 1 noname -0.2487 41 N7 1.3127 16.9724 0.0388 N.2 1 noname -0.1587 42 C18 -0.2977 16.7118 -1.8066 C.2 1 noname -0.0083 43 C19 0.1726 17.3962 -0.6587 C.2 1 noname -0.0358 44 N8 -0.4903 18.4781 -0.2278 N.3 1 noname -0.1313 45 H1 -7.1106 12.5177 -5.9803 H 1 noname 0.1076 46 H2 -8.0396 9.3280 -5.2650 H 1 noname 0.0567 47 H3 -3.8836 12.2356 -4.0101 H 1 noname 0.1076 48 H4 -5.1648 9.3970 -3.2414 H 1 noname 0.0686 49 H5 -7.7696 9.3924 -7.7144 H 1 noname 0.1292 50 H6 -6.8961 7.7822 -3.9300 H 1 noname 0.0801 51 H7 -2.7129 9.1957 -5.0531 H 1 noname 0.0608 52 H8 -2.8876 10.2124 -3.4719 H 1 noname 0.0608 53 H9 -6.3151 5.7101 -5.0269 H 1 noname 0.1324 54 H10 -8.6217 5.6206 -10.0986 H 1 noname 0.1400 55 H11 -1.1569 9.5221 -1.0868 H 1 noname 0.2283 56 H12 -8.7954 3.1036 -9.0610 H 1 noname 0.1268 57 H13 -7.0517 2.9623 -9.0610 H 1 noname 0.1268 58 H14 1.6286 7.6521 -2.3885 H 1 noname 0.2283 59 H15 0.4023 11.1013 -3.4930 H 1 noname 0.0605 60 H16 1.2821 10.2485 -2.0566 H 1 noname 0.0605 61 H17 3.1018 11.7088 -2.3433 H 1 noname 0.0657 62 H18 1.5706 12.9428 -4.7314 H 1 noname 0.0657 63 H19 3.1837 13.9817 -1.1877 H 1 noname 0.0816 64 H20 4.1431 12.0592 -4.1629 H 1 noname 0.2106 65 H21 2.3991 15.0732 -3.9034 H 1 noname 0.0671 66 H22 4.5231 14.4778 -2.5336 H 1 noname 0.2107 67 H23 0.1804 14.9699 -3.0263 H 1 noname 0.0759 68 H24 -1.1779 17.0326 -2.3637 H 1 noname 0.0666 69 H25 0.0057 19.3428 -0.0655 H 1 noname 0.1257 70 H26 -1.4859 18.4289 -0.0655 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 8 9 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 14 1 17 13 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 2 22 16 21 1 23 16 22 1 24 17 23 2 25 19 23 1 26 21 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 24 28 1 31 27 29 1 32 30 29 1 33 30 31 1 34 30 32 1 35 31 33 1 36 32 34 1 37 32 35 1 38 33 36 1 39 33 35 1 40 35 37 1 41 36 38 1 42 36 39 1 43 38 40 2 44 38 41 1 45 39 42 2 46 41 43 2 47 42 43 1 48 43 44 1 49 1 45 1 50 4 46 1 51 5 47 1 52 6 48 1 53 7 49 1 54 8 50 1 55 10 51 1 56 10 52 1 57 12 53 1 58 19 54 1 59 22 55 1 60 25 56 1 61 25 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 32 62 1 67 33 63 1 68 34 64 1 69 35 65 1 70 37 66 1 71 39 67 1 72 42 68 1 73 44 69 1 74 44 70 1 @SUBSTRUCTURE 1 noname 1