@MOLECULE 50401152 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -6.5370 -2.5217 3.4584 S 1 noname -0.1079 2 O1 -6.5219 -3.8629 2.6046 O.2 1 noname -0.1967 3 O2 -5.0502 -1.9841 3.6274 O.2 1 noname -0.1967 4 N1 -7.4930 -1.3293 2.6435 N.3 1 noname 0.0036 5 C1 -7.2164 -2.8383 5.0176 C.2 1 noname 0.0577 6 C2 -8.8388 -1.8541 2.4184 C.3 1 noname 0.0274 7 C3 -7.3006 -1.8545 6.0311 C.2 1 noname 0.0688 8 C4 -7.7396 -4.1158 5.3895 C.2 1 noname 0.0449 9 C5 -9.6833 -0.8008 1.6985 C.3 1 noname -0.0461 10 C6 -8.7566 -3.1168 1.5583 C.3 1 noname -0.0461 11 C7 -9.4851 -2.1941 3.7629 C.3 1 noname -0.0461 12 N2 -7.8339 -2.1184 7.2696 N.2 1 noname -0.2270 13 C8 -8.2976 -4.4362 6.6792 C.2 1 noname 0.0192 14 C9 -8.3214 -3.3585 7.6270 C.2 1 noname 0.0376 15 C10 -8.8060 -5.7452 7.0052 C.2 1 noname 0.0192 16 C11 -8.2148 -6.9149 6.4064 C.2 1 noname 0.0313 17 C12 -9.9163 -5.8979 7.9208 C.2 1 noname -0.0170 18 C13 -8.8086 -8.1434 6.7317 C.2 1 noname 0.0305 19 C14 -10.4697 -7.1545 8.2517 C.2 1 noname -0.0545 20 N3 -8.5091 -9.3672 6.2792 N.2 1 noname -0.1612 21 N4 -9.8581 -8.1993 7.5996 N.3 1 noname -0.0982 22 C15 -9.4015 -10.1613 6.8936 C.2 1 noname 0.1000 23 N5 -10.2148 -9.4325 7.6969 N.2 1 noname -0.3521 24 N6 -9.4773 -11.4897 6.7346 N.3 1 noname -0.0711 25 H1 -7.2809 -0.3953 2.3227 H 1 noname 0.1448 26 H2 -6.9366 -0.8434 5.8488 H 1 noname 0.0856 27 H3 -7.7110 -4.9023 4.6353 H 1 noname 0.0647 28 H4 -10.1863 -0.1734 2.4343 H 1 noname 0.0249 29 H5 -9.0382 -0.1826 1.0742 H 1 noname 0.0249 30 H6 -10.4270 -1.2960 1.0742 H 1 noname 0.0249 31 H7 -8.6995 -3.9932 2.2040 H 1 noname 0.0249 32 H8 -9.6439 -3.1863 0.9291 H 1 noname 0.0249 33 H9 -7.8677 -3.0706 0.9291 H 1 noname 0.0249 34 H10 -9.5396 -3.2768 3.8764 H 1 noname 0.0249 35 H11 -8.8859 -1.7739 4.5707 H 1 noname 0.0249 36 H12 -10.4901 -1.7739 3.7996 H 1 noname 0.0249 37 H13 -8.7163 -3.4839 8.6352 H 1 noname 0.0845 38 H14 -7.3559 -6.8723 5.7366 H 1 noname 0.0666 39 H15 -10.3601 -5.0182 8.3869 H 1 noname 0.0643 40 H16 -11.2949 -7.3045 8.9479 H 1 noname 0.0814 41 H17 -10.3792 -11.9404 6.6747 H 1 noname 0.1274 42 H18 -8.6326 -12.0401 6.6747 H 1 noname 0.1274 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 12 14 2 14 13 15 1 15 13 14 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 24 1 26 22 23 2 27 4 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 11 36 1 39 14 37 1 40 16 38 1 41 17 39 1 42 19 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1