@MOLECULE 91971355 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.2006 8.4415 1.6005 Cl 1 noname -0.0651 2 F1 -0.9947 7.4846 -1.1551 F 1 noname -0.1574 3 O1 4.1237 3.8175 1.1866 O.3 1 noname -0.3942 4 O2 1.1419 3.5296 2.2102 O.2 1 noname -0.2928 5 N1 1.6972 2.5126 0.2447 N.3 1 noname 0.0155 6 N2 -0.1981 -1.1042 3.2867 N.2 1 noname -0.2158 7 N3 -1.4129 -2.1365 5.0631 N.3 1 noname 0.0433 8 N4 -0.6464 -3.3971 3.2724 N.2 1 noname -0.2287 9 N5 -3.2985 -1.4232 6.2804 N.3 1 noname -0.0141 10 N6 -4.3823 -0.7364 6.0870 N.2 1 noname -0.3245 11 C1 2.2038 3.7988 -0.3005 C.3 1 noname 0.0700 12 C2 1.4738 5.0734 0.1453 C.2 1 noname -0.0293 13 C3 3.7484 3.9030 -0.1802 C.3 1 noname 0.0638 14 C4 1.1739 2.4737 1.5420 C.2 1 noname 0.0444 15 C5 1.7454 1.3563 -0.5422 C.2 1 noname -0.0795 16 C6 0.7502 0.0839 1.3458 C.2 1 noname 0.0202 17 C7 0.6260 5.7848 -0.7856 C.2 1 noname 0.0100 18 C8 1.5256 5.5265 1.5294 C.2 1 noname -0.0453 19 C9 0.6816 1.2878 2.1227 C.2 1 noname 0.0514 20 C10 1.2704 0.1202 -0.0115 C.2 1 noname -0.0262 21 C11 0.2707 -1.1331 1.9855 C.2 1 noname 0.0300 22 C12 -0.2140 6.8544 -0.3269 C.2 1 noname 0.0540 23 C13 0.6891 6.5792 1.9936 C.2 1 noname -0.0118 24 C14 -0.1779 7.2153 1.0560 C.2 1 noname 0.0363 25 C15 0.2282 -2.3890 1.3000 C.2 1 noname -0.0124 26 C16 -0.6909 -2.2050 3.9289 C.2 1 noname 0.0902 27 C17 -0.2052 -3.5364 1.9922 C.2 1 noname 0.0138 28 C18 -2.5659 -1.4126 5.1710 C.2 1 noname -0.0385 29 C19 -3.2126 -0.6123 4.2377 C.2 1 noname -0.0037 30 C20 -2.9519 -2.0784 7.4798 C.3 1 noname -0.0319 31 C21 -4.3960 -0.2266 4.8583 C.2 1 noname 0.0127 32 H1 2.0972 3.7435 -1.3912 H 1 noname 0.0551 33 H2 4.0811 4.8570 -0.5893 H 1 noname 0.0583 34 H3 4.2120 3.0880 -0.7360 H 1 noname 0.0583 35 H4 2.1184 1.3971 -1.4906 H 1 noname 0.0756 36 H5 0.6250 5.5254 -1.7720 H 1 noname 0.0657 37 H6 2.1742 5.0801 2.1779 H 1 noname 0.0626 38 H7 0.2895 1.2856 3.0643 H 1 noname 0.0682 39 H8 1.2953 -0.7280 -0.5774 H 1 noname 0.0640 40 H9 0.7086 6.8714 2.9706 H 1 noname 0.0639 41 H10 5.0985 3.8833 1.2625 H 1 noname 0.2101 42 H11 0.5085 -2.4522 0.3213 H 1 noname 0.0661 43 H12 -0.1888 -4.4524 1.5437 H 1 noname 0.0841 44 H13 -1.5595 -3.0313 5.4076 H 1 noname 0.1386 45 H14 -2.8905 -0.3625 3.3027 H 1 noname 0.0670 46 H15 -3.7146 -2.8181 7.7232 H 1 noname 0.0454 47 H16 -2.8836 -1.3481 8.2861 H 1 noname 0.0454 48 H17 -1.9897 -2.5755 7.3573 H 1 noname 0.0454 49 H18 -5.1369 0.3417 4.4477 H 1 noname 0.0857 @BOND 1 1 24 1 2 2 22 1 3 3 13 1 4 3 41 1 5 4 14 2 6 5 11 1 7 5 14 1 8 5 15 1 9 6 21 2 10 6 26 1 11 7 26 1 12 7 28 1 13 7 44 1 14 8 26 2 15 8 27 1 16 9 10 1 17 9 28 1 18 9 30 1 19 10 31 2 20 11 12 1 21 11 13 1 22 11 32 1 23 12 17 2 24 12 18 1 25 13 33 1 26 13 34 1 27 14 19 1 28 15 20 2 29 15 35 1 30 16 19 2 31 16 20 1 32 16 21 1 33 17 22 1 34 17 36 1 35 18 23 2 36 18 37 1 37 19 38 1 38 20 39 1 39 21 25 1 40 22 24 2 41 23 24 1 42 23 40 1 43 25 27 2 44 25 42 1 45 27 43 1 46 28 29 2 47 29 31 1 48 29 45 1 49 30 46 1 50 30 47 1 51 30 48 1 52 31 49 1 @SUBSTRUCTURE 1 noname 1