@MOLECULE DB06920 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4143 11.4754 -2.2175 Cl 1 noname -0.0853 2 C1 1.4699 10.1774 -2.4336 C.2 1 noname -0.0122 3 C2 2.7239 10.3875 -2.9953 C.2 1 noname -0.0192 4 C3 1.0858 8.8978 -2.0498 C.2 1 noname -0.0192 5 C4 3.5937 9.3180 -3.1734 C.2 1 noname -0.0243 6 C5 1.9557 7.8284 -2.2278 C.2 1 noname -0.0243 7 C6 3.2096 8.0384 -2.7896 C.2 1 noname -0.0172 8 N1 4.0482 7.0074 -2.9612 N.3 1 noname -0.1357 9 C7 3.6779 5.7739 -2.5913 C.2 1 noname 0.0460 10 O1 2.5502 5.5850 -2.0861 O.2 1 noname -0.2722 11 N2 4.5164 4.7429 -2.7629 N.3 1 noname -0.0383 12 C8 4.6115 3.5231 -1.9505 C.3 1 noname 0.0948 13 C9 5.5311 4.5884 -3.7951 C.3 1 noname 0.0344 14 C10 3.9952 3.7050 -0.5625 C.2 1 noname 0.1398 15 C11 6.1118 3.2545 -1.8617 C.3 1 noname -0.0008 16 C12 6.6533 3.7194 -3.2123 C.3 1 noname 0.0725 17 O2 3.9892 4.8215 -0.0004 O.2 1 noname -0.2694 18 N3 3.4234 2.5512 0.0743 N.3 1 noname -0.1234 19 O3 7.8115 4.5155 -3.0093 O.3 1 noname -0.3799 20 C13 2.5659 2.5761 1.1466 C.2 1 noname 0.0297 21 C14 8.8501 3.7112 -2.4699 C.3 1 noname 0.0360 22 C15 1.8634 1.3573 1.4347 C.2 1 noname 0.0521 23 C16 2.3128 3.7884 1.8796 C.2 1 noname -0.0131 24 F1 2.1678 0.2490 0.8253 F 1 noname -0.1577 25 C17 0.8228 1.3974 2.4080 C.2 1 noname 0.0268 26 C18 1.2901 3.8169 2.8520 C.2 1 noname -0.0276 27 C19 0.5087 2.6394 3.1040 C.2 1 noname -0.0046 28 N4 -0.5337 2.7032 4.0622 N.3 1 noname -0.1258 29 C20 -0.6903 1.6571 4.9818 C.2 1 noname 0.0978 30 C21 -1.3839 3.8284 4.1297 C.2 1 noname -0.0184 31 O4 0.0574 0.6591 4.8956 O.2 1 noname -0.2769 32 C22 -1.6748 1.6946 6.0121 C.2 1 noname 0.0441 33 C23 -2.3825 3.9560 5.1412 C.2 1 noname -0.0354 34 C24 -2.4897 2.8678 6.0596 C.2 1 noname -0.0217 35 H1 3.0251 11.3909 -3.2963 H 1 noname 0.0638 36 H2 0.1025 8.7331 -1.6093 H 1 noname 0.0638 37 H3 4.5770 9.4828 -3.6139 H 1 noname 0.0639 38 H4 1.6545 6.8250 -1.9269 H 1 noname 0.0639 39 H5 4.9593 7.1601 -3.3694 H 1 noname 0.1385 40 H6 4.0502 2.7170 -2.4231 H 1 noname 0.0570 41 H7 5.0606 4.0332 -4.6065 H 1 noname 0.0463 42 H8 5.9354 5.5839 -3.9786 H 1 noname 0.0463 43 H9 6.5241 3.9073 -1.0923 H 1 noname 0.0315 44 H10 6.2558 2.1760 -1.7959 H 1 noname 0.0315 45 H11 6.9926 2.9141 -3.8638 H 1 noname 0.0617 46 H12 3.6474 1.6274 -0.2671 H 1 noname 0.1372 47 H13 8.8073 3.7444 -1.3813 H 1 noname 0.0529 48 H14 8.7253 2.6823 -2.8072 H 1 noname 0.0529 49 H15 9.8151 4.0896 -2.8072 H 1 noname 0.0529 50 H16 2.8986 4.6894 1.6975 H 1 noname 0.0641 51 H17 0.2696 0.4822 2.6191 H 1 noname 0.0670 52 H18 1.1055 4.7391 3.4029 H 1 noname 0.0640 53 H19 -1.2668 4.6154 3.3847 H 1 noname 0.0760 54 H20 -1.7972 0.8756 6.7209 H 1 noname 0.0675 55 H21 -3.0257 4.8334 5.2084 H 1 noname 0.0633 56 H22 -3.2409 2.9370 6.8464 H 1 noname 0.0624 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 22 25 1 27 23 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 28 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 30 33 2 36 32 34 2 37 33 34 1 38 3 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 8 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 18 46 1 50 21 47 1 51 21 48 1 52 21 49 1 53 23 50 1 54 25 51 1 55 26 52 1 56 30 53 1 57 32 54 1 58 33 55 1 59 34 56 1 @SUBSTRUCTURE 1 noname 1