@MOLECULE 91827109 58 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.0910 3.3979 -3.6917 Cl 1 noname -0.0836 2 O1 -1.8996 -0.7640 -1.2615 O.2 1 noname -0.2938 3 O2 2.0011 -0.4303 0.2920 O.3 1 noname -0.2634 4 N1 -0.2715 -4.7292 2.2104 N.3 1 noname -0.3028 5 N2 -0.7435 -1.2570 0.5973 N.3 1 noname -0.0738 6 N3 2.7225 3.3180 -2.5713 N.3 1 noname -0.1414 7 C1 0.3793 -6.3138 4.0999 C.3 1 noname -0.0248 8 C2 0.8156 -5.4747 2.8760 C.3 1 noname 0.0014 9 C3 -1.5438 -2.3381 0.9963 C.3 1 noname 0.0168 10 C4 -1.1061 -3.8411 3.1002 C.3 1 noname -0.0003 11 C5 -0.0415 -4.4338 0.7616 C.3 1 noname -0.0003 12 C6 -1.3924 -2.4355 2.5433 C.3 1 noname -0.0244 13 C7 -1.2134 -3.6228 0.1630 C.3 1 noname -0.0244 14 C8 1.5276 -7.2750 4.5298 C.3 1 noname -0.0454 15 C9 -0.9437 -7.0536 3.7284 C.3 1 noname -0.0310 16 C10 1.0783 -8.5618 5.3036 C.3 1 noname -0.0347 17 C11 -1.2940 -8.1108 4.6403 C.2 1 noname -0.0883 18 C12 -0.3698 -8.8149 5.3148 C.2 1 noname -0.0883 19 C13 -0.8813 -0.5455 -0.5600 C.2 1 noname 0.0174 20 C14 0.0909 0.3900 -1.0177 C.2 1 noname -0.0097 21 C15 1.4450 0.4712 -0.5855 C.2 1 noname 0.0394 22 C16 -0.3128 1.3240 -2.0025 C.2 1 noname 0.0199 23 C17 2.3156 1.4420 -1.1572 C.2 1 noname -0.0173 24 C18 0.5364 2.3145 -2.5441 C.2 1 noname -0.0240 25 C19 1.8774 2.3798 -2.1107 C.2 1 noname 0.0214 26 C20 2.0699 0.0834 1.6465 C.3 1 noname 0.0713 27 C21 2.6561 -0.9023 2.5008 C.2 1 noname -0.0778 28 C22 1.9692 -1.3789 3.5352 C.2 1 noname -0.0886 29 H1 0.1948 -5.6196 4.9259 H 1 noname 0.0319 30 H2 1.3106 -6.1203 2.1506 H 1 noname 0.0433 31 H3 1.5764 -4.7708 3.2135 H 1 noname 0.0433 32 H4 -2.5683 -2.1197 0.6952 H 1 noname 0.0470 33 H5 -2.0478 -4.3394 3.3304 H 1 noname 0.0431 34 H6 -0.6419 -3.7788 4.0844 H 1 noname 0.0431 35 H7 0.0704 -5.3692 0.2133 H 1 noname 0.0431 36 H8 0.8692 -3.8385 0.6959 H 1 noname 0.0431 37 H9 -2.2836 -2.0296 3.0219 H 1 noname 0.0295 38 H10 -0.5134 -1.8394 2.7889 H 1 noname 0.0295 39 H11 -2.0995 -4.2548 0.1031 H 1 noname 0.0295 40 H12 -0.9949 -3.3540 -0.8705 H 1 noname 0.0295 41 H13 2.1082 -7.5624 3.6532 H 1 noname 0.0273 42 H14 2.2417 -6.7239 5.1417 H 1 noname 0.0273 43 H15 -1.7603 -6.3334 3.6761 H 1 noname 0.0313 44 H16 -0.8750 -7.5088 2.7404 H 1 noname 0.0313 45 H17 1.4472 -8.5170 6.3283 H 1 noname 0.0309 46 H18 1.5946 -9.4420 4.9205 H 1 noname 0.0309 47 H19 -0.0117 -1.0353 1.1655 H 1 noname 0.1316 48 H20 -2.2628 -8.3094 4.7356 H 1 noname 0.0572 49 H21 -0.6885 -9.5605 5.8885 H 1 noname 0.0572 50 H22 -1.2739 1.3285 -2.3761 H 1 noname 0.0647 51 H23 3.2883 1.4740 -0.8680 H 1 noname 0.0667 52 H24 1.0650 0.3174 1.9978 H 1 noname 0.0617 53 H25 2.6798 0.9866 1.6620 H 1 noname 0.0617 54 H26 3.5883 3.2094 -2.1475 H 1 noname 0.1243 55 H27 2.3707 4.1986 -2.3668 H 1 noname 0.1243 56 H28 3.5731 -1.2298 2.3223 H 1 noname 0.0593 57 H29 2.3750 -2.0613 4.1266 H 1 noname 0.0535 58 H30 1.0522 -1.0514 3.7136 H 1 noname 0.0535 @BOND 1 1 24 1 2 2 19 2 3 3 21 1 4 3 26 1 5 4 8 1 6 4 10 1 7 4 11 1 8 5 9 1 9 5 19 1 10 5 47 1 11 6 25 1 12 6 54 1 13 6 55 1 14 7 8 1 15 7 14 1 16 7 15 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 12 1 21 9 13 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 35 1 28 11 36 1 29 12 37 1 30 12 38 1 31 13 39 1 32 13 40 1 33 14 16 1 34 14 41 1 35 14 42 1 36 15 17 1 37 15 43 1 38 15 44 1 39 16 18 1 40 16 45 1 41 16 46 1 42 17 18 2 43 17 48 1 44 18 49 1 45 19 20 1 46 20 21 1 47 20 22 2 48 21 23 2 49 22 24 1 50 22 50 1 51 23 25 1 52 23 51 1 53 24 25 2 54 26 27 1 55 26 52 1 56 26 53 1 57 27 28 2 58 27 56 1 59 28 57 1 60 28 58 1 @SUBSTRUCTURE 1 noname 1