@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4170 38 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1672 1.6016 0.5336 Cl 1 noname -0.0766 2 C1 4.7262 2.1397 2.0856 C.2 1 noname 0.0158 3 C2 3.4672 1.8527 2.6826 C.2 1 noname 0.0269 4 C3 5.6790 2.9047 2.7857 C.2 1 noname -0.0208 5 C4 2.4992 1.0818 1.9877 C.2 1 noname 0.0579 6 C5 3.1931 2.3478 3.9876 C.2 1 noname 0.0158 7 C6 5.3980 3.3877 4.0707 C.2 1 noname -0.0362 8 C7 2.4601 -0.3340 2.0838 C.2 1 noname 0.1043 9 C8 1.5501 1.7249 1.1828 C.2 1 noname 0.0085 10 Cl2 1.7281 2.0678 4.8036 Cl 1 noname -0.0766 11 C9 4.1610 3.1118 4.6687 C.2 1 noname -0.0208 12 O1 3.3081 -0.9129 2.8028 O.2 1 noname -0.2741 13 N1 1.5071 -1.0669 1.3989 N.3 1 noname -0.1269 14 C10 0.5781 0.9809 0.4849 C.2 1 noname -0.0196 15 C11 0.5621 -0.4319 0.5990 C.2 1 noname 0.0054 16 C12 1.5031 -2.5009 1.5209 C.3 1 noname -0.0003 17 C13 -0.3778 1.6209 -0.3220 C.2 1 noname 0.0107 18 C14 -0.4278 -1.1468 -0.1138 C.2 1 noname -0.0075 19 N2 -1.2998 0.8810 -0.9799 N.2 1 noname -0.2649 20 C15 -1.3729 -0.4738 -0.9157 C.2 1 noname 0.0314 21 N3 -2.3499 -1.1227 -1.6257 N.3 1 noname -0.1029 22 C16 -3.2689 -0.3607 -2.4136 C.3 1 noname -0.0073 23 C17 -2.4819 -2.5476 -1.6046 C.3 1 noname -0.0073 24 H1 6.5860 3.1167 2.3667 H 1 noname 0.0638 25 H2 6.0939 3.9407 4.5707 H 1 noname 0.0623 26 H3 1.5631 2.7439 1.1019 H 1 noname 0.0638 27 H4 3.9740 3.4728 5.6057 H 1 noname 0.0638 28 H5 1.6451 -2.9538 0.5380 H 1 noname 0.0403 29 H6 0.5481 -2.8308 1.9329 H 1 noname 0.0403 30 H7 2.2920 -2.8768 2.1740 H 1 noname 0.0403 31 H8 -0.3869 2.6380 -0.4189 H 1 noname 0.0846 32 H9 -0.4629 -2.1628 -0.0498 H 1 noname 0.0673 33 H10 -3.9869 -1.0006 -2.9255 H 1 noname 0.0398 34 H11 -3.8199 0.3292 -1.7726 H 1 noname 0.0398 35 H12 -2.7229 0.2112 -3.1655 H 1 noname 0.0398 36 H13 -3.3129 -2.8816 -2.2266 H 1 noname 0.0398 37 H14 -1.5680 -3.0096 -1.9816 H 1 noname 0.0398 38 H15 -2.6640 -2.8876 -0.5836 H 1 noname 0.0398 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 24 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 25 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 26 1 18 11 27 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 28 1 25 16 29 1 26 16 30 1 27 17 19 2 28 17 31 1 29 18 20 2 30 18 32 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 23 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 @SUBSTRUCTURE 1 noname 1