@MOLECULE DB02410 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 0.2493 -0.0041 0.6279 S.3 1 noname -0.1717 2 C1 1.4838 -0.3660 -0.5786 C.2 1 noname 0.1905 3 C2 -1.1408 0.4817 -0.3566 C.2 1 noname 0.0903 4 N1 0.7724 -0.0609 -1.6986 N.2 1 noname 0.0050 5 C3 2.7879 -0.8238 -0.4307 C.2 1 noname 0.1918 6 C4 -0.5329 0.3554 -1.6138 C.2 1 noname 0.1927 7 C5 -2.4919 0.8857 0.0215 C.3 1 noname 0.0122 8 C6 1.4024 -0.1367 -2.9760 C.3 1 noname 0.1833 9 O1 3.4409 -0.5304 0.5939 O.2 1 noname -0.2655 10 C7 3.3948 -1.6475 -1.4722 C.3 1 noname 0.0058 11 C8 -1.2845 0.6652 -2.8266 C.3 1 noname 0.0892 12 C9 -2.4225 2.1293 0.9100 C.3 1 noname 0.0675 13 C10 2.0351 1.1377 -3.3696 C.2 1 noname 0.0072 14 O2 -3.7366 2.5222 1.2777 O.3 1 noname -0.1473 15 C11 1.6109 1.8632 -4.5077 C.2 1 noname 0.0626 16 C12 3.0618 1.7452 -2.5977 C.2 1 noname 0.0350 17 P1 -3.6668 3.7739 2.1721 P 1 noname 0.0663 18 N2 2.1760 3.0717 -4.8120 N.2 1 noname -0.2426 19 N3 0.6480 1.3629 -5.2939 N.3 1 noname -0.1112 20 N4 3.5875 2.9681 -2.9265 N.2 1 noname -0.2660 21 O3 -4.9993 4.1724 2.5450 O.2 1 noname -0.1858 22 O4 -2.9856 4.9192 1.4001 O.3 1 noname -0.0281 23 O5 -2.8529 3.4542 3.4398 O.3 1 noname -0.1576 24 C13 3.1540 3.6379 -4.0348 C.2 1 noname 0.0606 25 P2 -2.9158 6.1709 2.2945 P 1 noname 0.0622 26 C14 3.7223 4.9359 -4.3866 C.3 1 noname 0.0663 27 O6 -2.2788 7.2417 1.5726 O.2 1 noname -0.1871 28 O7 -2.1020 5.8512 3.5622 O.3 1 noname -0.1585 29 O8 -4.3409 6.5970 2.6932 O.3 1 noname -0.1585 30 H1 -2.9899 1.1707 -0.9053 H 1 noname 0.0350 31 H2 -2.8903 0.0709 0.6260 H 1 noname 0.0350 32 H3 2.2057 -0.8645 -2.8617 H 1 noname 0.0973 33 H4 0.5972 -0.3210 -3.6872 H 1 noname 0.0973 34 H5 3.2539 -2.7010 -1.2305 H 1 noname 0.0316 35 H6 2.9229 -1.4283 -2.4300 H 1 noname 0.0316 36 H7 4.4608 -1.4283 -1.5338 H 1 noname 0.0316 37 H8 -1.5864 -0.2620 -3.3137 H 1 noname 0.0337 38 H9 -2.1706 1.2444 -2.5669 H 1 noname 0.0337 39 H10 -0.6576 1.2444 -3.5046 H 1 noname 0.0337 40 H11 -1.9306 1.8512 1.8422 H 1 noname 0.0580 41 H12 -2.0302 2.9510 0.3109 H 1 noname 0.0580 42 H13 3.4642 1.2509 -1.7135 H 1 noname 0.0846 43 H14 -0.1182 1.9506 -5.5902 H 1 noname 0.1258 44 H15 0.6884 0.3982 -5.5902 H 1 noname 0.1258 45 H16 -2.7853 2.5024 3.5452 H 1 noname 0.2283 46 H17 3.9631 5.4858 -3.4768 H 1 noname 0.0312 47 H18 4.6293 4.7885 -4.9728 H 1 noname 0.0312 48 H19 2.9988 5.5025 -4.9728 H 1 noname 0.0312 49 H20 -2.0344 4.8994 3.6675 H 1 noname 0.2283 50 H21 -4.4125 6.6184 3.6503 H 1 noname 0.2283 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 6 1 9 5 9 2 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 17 14 1 18 15 18 1 19 15 19 1 20 16 20 2 21 17 21 2 22 17 22 1 23 17 23 1 24 18 24 2 25 20 24 1 26 22 25 1 27 24 26 1 28 25 27 2 29 25 28 1 30 25 29 1 31 7 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 10 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 11 39 1 41 12 40 1 42 12 41 1 43 16 42 1 44 19 43 1 45 19 44 1 46 23 45 1 47 26 46 1 48 26 47 1 49 26 48 1 50 28 49 1 51 29 50 1 @SUBSTRUCTURE 1 noname 1