@MOLECULE DB07420 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 -4.0413 1.0330 4.0338 S 1 noname 0.0336 2 O1 -3.8486 1.7448 5.4425 O.2 1 noname -0.1563 3 O2 -5.4817 0.3625 3.9714 O.2 1 noname -0.1563 4 O3 -3.8992 2.1787 2.7996 O.3 1 noname -0.1420 5 C1 -2.7801 -0.2342 3.8243 C.3 1 noname 0.1986 6 P1 -1.2915 0.4753 3.7690 P 1 noname 0.0251 7 C2 -3.0319 -0.9936 2.5202 C.3 1 noname -0.0178 8 O4 -1.0545 1.1901 4.9964 O.2 1 noname -0.2243 9 O5 -1.2345 1.4572 2.5840 O.3 1 noname -0.1897 10 O6 -0.2125 -0.6088 3.5898 O.3 1 noname -0.1897 11 C3 -1.9599 -2.0707 2.3421 C.3 1 noname -0.0468 12 C4 -2.2117 -2.8301 1.0380 C.3 1 noname 0.0074 13 C5 -1.1887 -3.8579 0.8681 C.2 1 noname -0.0465 14 C6 -1.3941 -5.1341 1.3791 C.2 1 noname -0.0279 15 C7 -0.0094 -3.5602 0.1952 C.2 1 noname -0.0714 16 C8 -0.4203 -6.1126 1.2174 C.2 1 noname 0.0019 17 C9 0.9644 -4.5387 0.0334 C.2 1 noname -0.0521 18 O7 -0.6197 -7.3521 1.7137 O.3 1 noname -0.2047 19 C10 0.7590 -5.8149 0.5445 C.2 1 noname -0.0322 20 C11 -0.1488 -7.4119 2.9775 C.2 1 noname 0.0034 21 C12 -0.2435 -8.5961 3.6991 C.2 1 noname -0.0242 22 C13 0.4308 -6.2893 3.5571 C.2 1 noname -0.0242 23 C14 0.2414 -8.6578 5.0004 C.2 1 noname -0.0507 24 C15 0.9157 -6.3509 4.8583 C.2 1 noname -0.0507 25 C16 0.8210 -7.5351 5.5799 C.2 1 noname -0.0682 26 H1 -3.8021 1.7302 1.9563 H 1 noname 0.2384 27 H2 -2.7643 -1.0264 4.5728 H 1 noname 0.0681 28 H3 -3.9832 -1.5128 2.6370 H 1 noname 0.0292 29 H4 -2.8973 -0.2785 1.7086 H 1 noname 0.0292 30 H5 -1.1949 0.9639 1.7613 H 1 noname 0.2260 31 H6 0.0860 -0.9087 4.4515 H 1 noname 0.2260 32 H7 -1.0086 -1.5515 2.2253 H 1 noname 0.0271 33 H8 -2.0945 -2.7858 3.1537 H 1 noname 0.0271 34 H9 -3.1568 -3.3626 1.1443 H 1 noname 0.0316 35 H10 -2.0710 -2.1283 0.2159 H 1 noname 0.0316 36 H11 -2.3189 -5.3676 1.9068 H 1 noname 0.0653 37 H12 0.1516 -2.5594 -0.2055 H 1 noname 0.0625 38 H13 1.8892 -4.3052 -0.4942 H 1 noname 0.0623 39 H14 1.5227 -6.5822 0.4177 H 1 noname 0.0650 40 H15 -0.6980 -9.4765 3.2446 H 1 noname 0.0650 41 H16 0.5051 -5.3607 2.9912 H 1 noname 0.0650 42 H17 0.1672 -9.5864 5.5662 H 1 noname 0.0623 43 H18 1.3702 -5.4706 5.3128 H 1 noname 0.0623 44 H19 1.2013 -7.5835 6.6003 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 5 1 1 5 5 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 11 12 1 12 12 13 1 13 13 14 2 14 13 15 1 15 14 16 1 16 15 17 2 17 16 18 1 18 16 19 2 19 17 19 1 20 18 20 1 21 20 21 2 22 20 22 1 23 21 23 1 24 22 24 2 25 23 25 2 26 24 25 1 27 4 26 1 28 5 27 1 29 7 28 1 30 7 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 14 36 1 38 15 37 1 39 17 38 1 40 19 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 25 44 1 @SUBSTRUCTURE 1 noname 1