@MOLECULE DB03070 68 72 1 SMALL USER_CHARGES @ATOM 1 Se1 12.0784 3.3804 7.8635 Se 1 noname -0.1531 2 C1 10.7274 2.3879 8.7463 C.2 1 noname 0.0963 3 C2 12.9465 3.2379 9.5553 C.2 1 noname 0.0847 4 N1 10.9054 2.3178 10.0757 N.2 1 noname -0.1804 5 C3 9.6667 1.6653 8.0002 C.3 1 noname 0.1381 6 C4 12.1023 2.7378 10.5247 C.2 1 noname 0.0757 7 O1 9.2677 2.2695 6.7638 O.3 1 noname -0.3596 8 C5 8.3968 1.1456 8.7086 C.3 1 noname 0.1153 9 C6 12.4536 2.6739 11.8370 C.2 1 noname 0.0332 10 C7 8.1690 1.4499 6.3671 C.3 1 noname 0.1115 11 O2 8.5797 -0.2272 9.0640 O.3 1 noname -0.3870 12 C8 7.3189 1.3003 7.6306 C.3 1 noname 0.1114 13 O3 11.6066 2.1857 12.7240 O.3 1 noname -0.2537 14 N2 13.6010 3.0856 12.2106 N.2 1 noname -0.2263 15 C9 7.4084 2.0991 5.2181 C.3 1 noname 0.0914 16 O4 6.4444 0.1766 7.5567 O.3 1 noname -0.3874 17 O5 6.3381 1.2432 4.8402 O.3 1 noname -0.1456 18 P1 5.6081 1.8873 3.5938 P 1 noname 0.0671 19 O6 4.4860 1.0140 3.2289 O.2 1 noname -0.1856 20 O7 5.1030 3.3541 3.9804 O.3 1 noname -0.0270 21 O8 6.6441 1.9578 2.3932 O.3 1 noname -0.1575 22 P2 4.3831 4.0966 2.7697 P 1 noname 0.0671 23 O9 3.9491 5.4298 3.2030 O.2 1 noname -0.1856 24 O10 3.1410 3.2016 2.3545 O.3 1 noname -0.1456 25 O11 5.4061 4.2285 1.5634 O.3 1 noname -0.1575 26 C10 2.5304 3.7544 1.2036 C.3 1 noname 0.0915 27 C11 1.3382 2.8870 0.8254 C.3 1 noname 0.1130 28 O12 0.4268 2.7979 1.9161 O.3 1 noname -0.3483 29 C12 0.6067 3.5453 -0.3411 C.3 1 noname 0.1127 30 C13 -0.7982 2.4648 1.2708 C.3 1 noname 0.1590 31 O13 0.9067 2.8443 -1.5425 O.3 1 noname -0.3873 32 C14 -0.8567 3.4372 0.0786 C.3 1 noname 0.1258 33 N3 -1.8695 2.4641 2.2292 N.3 1 noname 0.0257 34 O14 -1.7080 2.9378 -0.9425 O.3 1 noname -0.3857 35 C15 -1.9073 1.6774 3.3151 C.2 1 noname 0.1238 36 C16 -2.9989 3.2229 2.2499 C.2 1 noname -0.0362 37 N4 -1.0284 0.7220 3.7719 N.2 1 noname -0.2441 38 C17 -3.0737 2.0023 4.0084 C.2 1 noname 0.0254 39 N5 -3.7443 2.9479 3.3362 N.2 1 noname -0.2172 40 C18 -1.2924 0.0769 4.9477 C.2 1 noname 0.0503 41 C19 -3.3436 1.3424 5.2215 C.2 1 noname 0.0729 42 N6 -2.4324 0.4039 5.6402 N.2 1 noname -0.2575 43 N7 -4.4423 1.6178 5.9374 N.3 1 noname -0.1031 44 H1 13.9327 3.4440 9.9713 H 1 noname 0.0764 45 H2 10.3079 0.8144 7.7704 H 1 noname 0.0709 46 H3 8.1470 1.6109 9.6621 H 1 noname 0.0660 47 H4 8.5398 0.4941 5.9968 H 1 noname 0.0656 48 H5 8.5909 -0.3114 10.0202 H 1 noname 0.2107 49 H6 6.5856 2.0862 7.8112 H 1 noname 0.0657 50 H7 11.9282 2.3711 13.6093 H 1 noname 0.2199 51 H8 13.6414 3.1001 13.2197 H 1 noname 0.1899 52 H9 6.9412 3.0098 5.5930 H 1 noname 0.0605 53 H10 8.0720 2.1426 4.3545 H 1 noname 0.0605 54 H11 6.2193 -0.1126 8.4440 H 1 noname 0.2106 55 H12 6.8793 1.0678 2.1208 H 1 noname 0.2283 56 H13 5.6610 3.3531 1.2628 H 1 noname 0.2283 57 H14 2.1570 4.7322 1.5078 H 1 noname 0.0605 58 H15 3.2728 3.6776 0.4092 H 1 noname 0.0605 59 H16 1.6580 1.8673 0.6107 H 1 noname 0.0657 60 H17 0.9053 4.5593 -0.6071 H 1 noname 0.0657 61 H18 -0.8740 1.4278 0.9436 H 1 noname 0.0853 62 H19 0.8662 1.8990 -1.3801 H 1 noname 0.2106 63 H20 -1.3312 4.4026 0.2546 H 1 noname 0.0674 64 H21 -1.6960 1.9779 -0.9281 H 1 noname 0.2107 65 H22 -3.2718 3.9577 1.4925 H 1 noname 0.1016 66 H23 -0.6080 -0.6828 5.3254 H 1 noname 0.1062 67 H24 -4.6437 2.5700 6.2072 H 1 noname 0.1258 68 H25 -5.0690 0.8731 6.2072 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 5 2 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 10 12 1 17 12 16 1 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 18 21 1 23 20 22 1 24 22 23 2 25 22 24 1 26 22 25 1 27 24 26 1 28 27 26 1 29 27 28 1 30 27 29 1 31 28 30 1 32 29 31 1 33 29 32 1 34 30 33 1 35 30 32 1 36 32 34 1 37 33 35 1 38 33 36 1 39 35 37 2 40 35 38 1 41 36 39 2 42 37 40 1 43 38 41 2 44 38 39 1 45 40 42 2 46 41 43 1 47 41 42 1 48 3 44 1 49 5 45 1 50 8 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 15 52 1 57 15 53 1 58 16 54 1 59 21 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 29 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 34 64 1 69 36 65 1 70 40 66 1 71 43 67 1 72 43 68 1 @SUBSTRUCTURE 1 noname 1