@MOLECULE DB01149 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.3944 9.7031 -4.1898 Cl 1 noname -0.0838 2 C1 -5.8467 8.1357 -4.6192 C.2 1 noname -0.0164 3 C2 -5.1070 7.0041 -4.1569 C.2 1 noname -0.0345 4 C3 -6.9821 7.9004 -5.4570 C.2 1 noname -0.0579 5 C4 -5.4974 5.6648 -4.5393 C.2 1 noname -0.0241 6 C5 -7.4017 6.5920 -5.8546 C.2 1 noname -0.0546 7 N1 -4.7752 4.5634 -4.1022 N.3 1 noname -0.1323 8 C6 -6.6503 5.4744 -5.3986 C.2 1 noname -0.0635 9 C7 -3.3383 4.5248 -4.3396 C.3 1 noname 0.0159 10 C8 -5.4569 3.4501 -3.4458 C.3 1 noname 0.0159 11 C9 -2.7926 3.0971 -4.5708 C.3 1 noname 0.0115 12 C10 -5.1711 2.1334 -4.2202 C.3 1 noname 0.0115 13 N2 -3.8757 2.1274 -4.9774 N.3 1 noname -0.3006 14 C11 -3.4315 0.7214 -4.8617 C.3 1 noname -0.0004 15 C12 -2.4561 0.3799 -5.9930 C.3 1 noname -0.0250 16 C13 -1.7761 -0.9903 -5.9422 C.3 1 noname 0.0309 17 N3 -0.4232 -1.0892 -6.4341 N.3 1 noname 0.0778 18 N4 0.1025 -2.2532 -6.6127 N.2 1 noname -0.2490 19 C14 0.5164 -0.1472 -6.7271 C.2 1 noname 0.0443 20 C15 1.3686 -2.1072 -7.0321 C.2 1 noname 0.0028 21 O1 0.3673 1.0920 -6.6597 O.2 1 noname -0.2728 22 N5 1.6341 -0.7949 -7.1023 N.3 1 noname 0.0605 23 C16 2.2950 -3.1882 -7.3554 C.3 1 noname -0.0008 24 C17 2.8534 -0.2056 -7.4950 C.3 1 noname 0.0375 25 C18 1.7154 -4.0341 -8.4909 C.3 1 noname -0.0587 26 C19 2.8446 0.0252 -9.0074 C.3 1 noname 0.0671 27 O2 4.0726 0.6187 -9.4028 O.3 1 noname -0.2742 28 C20 4.0648 0.8224 -10.7373 C.2 1 noname -0.0007 29 C21 5.1674 1.3967 -11.3592 C.2 1 noname -0.0310 30 C22 2.9543 0.4578 -11.4896 C.2 1 noname -0.0310 31 C23 5.1594 1.6064 -12.7332 C.2 1 noname -0.0524 32 C24 2.9463 0.6675 -12.8636 C.2 1 noname -0.0524 33 C25 4.0488 1.2418 -13.4855 C.2 1 noname -0.0728 34 H1 -4.2432 7.1628 -3.5113 H 1 noname 0.0654 35 H2 -7.5546 8.7585 -5.8091 H 1 noname 0.0638 36 H3 -8.2750 6.4497 -6.4911 H 1 noname 0.0623 37 H4 -6.9570 4.4750 -5.7070 H 1 noname 0.0639 38 H5 -3.1948 5.0761 -5.2689 H 1 noname 0.0448 39 H6 -2.8933 4.8910 -3.4144 H 1 noname 0.0448 40 H7 -4.9982 3.3636 -2.4608 H 1 noname 0.0448 41 H8 -6.5221 3.6640 -3.5341 H 1 noname 0.0448 42 H9 -2.1149 3.1568 -5.4224 H 1 noname 0.0444 43 H10 -2.4266 2.7437 -3.6068 H 1 noname 0.0444 44 H11 -5.0624 1.3518 -3.4682 H 1 noname 0.0444 45 H12 -5.9449 2.0514 -4.9835 H 1 noname 0.0444 46 H13 -2.8761 0.6578 -3.9260 H 1 noname 0.0431 47 H14 -4.3230 0.1117 -5.0088 H 1 noname 0.0431 48 H15 -3.0647 0.3608 -6.8970 H 1 noname 0.0293 49 H16 -1.6454 1.1022 -5.8969 H 1 noname 0.0293 50 H17 -1.6864 -1.2462 -4.8865 H 1 noname 0.0457 51 H18 -2.3428 -1.6358 -6.6133 H 1 noname 0.0457 52 H19 3.1979 -2.7069 -7.7313 H 1 noname 0.0340 53 H20 2.3426 -3.8180 -6.4670 H 1 noname 0.0340 54 H21 2.8755 0.7668 -7.0030 H 1 noname 0.0465 55 H22 3.6187 -0.9482 -7.2690 H 1 noname 0.0465 56 H23 1.8361 -5.0913 -8.2545 H 1 noname 0.0235 57 H24 0.6559 -3.8069 -8.6089 H 1 noname 0.0235 58 H25 2.2413 -3.8069 -9.4182 H 1 noname 0.0235 59 H26 2.8211 -0.9481 -9.4974 H 1 noname 0.0585 60 H27 2.0778 0.7668 -9.2313 H 1 noname 0.0585 61 H28 6.0382 1.6825 -10.7693 H 1 noname 0.0650 62 H29 2.0897 0.0075 -11.0019 H 1 noname 0.0650 63 H30 6.0240 2.0567 -13.2209 H 1 noname 0.0623 64 H31 2.0754 0.3816 -13.4535 H 1 noname 0.0623 65 H32 4.0426 1.4062 -14.5630 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 22 1 26 22 24 1 27 23 25 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 26 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 32 64 1 68 33 65 1 @SUBSTRUCTURE 1 noname 1