@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444939 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8027 -4.3817 -2.3644 Cl 1 noname -0.0845 2 C1 3.0946 -5.8416 -1.5624 C.2 1 noname -0.0114 3 C2 2.6216 -6.0385 -0.2534 C.2 1 noname -0.0229 4 C3 3.8106 -6.8686 -2.2004 C.2 1 noname -0.0229 5 C4 2.8645 -7.2535 0.4096 C.2 1 noname -0.0370 6 C5 4.0505 -8.0815 -1.5333 C.2 1 noname -0.0370 7 C6 3.5825 -8.3014 -0.2143 C.2 1 noname -0.0368 8 C7 3.8284 -9.5364 0.4617 C.2 1 noname -0.0302 9 C8 4.0594 -9.5743 1.8577 C.2 1 noname -0.0088 10 C9 3.8514 -10.7623 -0.2442 C.2 1 noname -0.0318 11 C10 4.3033 -10.7853 2.5468 C.2 1 noname 0.0535 12 C11 4.1003 -11.9762 0.4138 C.2 1 noname -0.0035 13 C12 4.3293 -11.9892 1.7978 C.2 1 noname 0.0467 14 C13 4.5413 -10.8633 3.9438 C.2 1 noname 0.0330 15 N1 4.5833 -13.1682 2.4148 N.2 1 noname -0.1886 16 C14 4.5182 -9.7612 4.7739 C.2 1 noname 0.0909 17 C15 4.8092 -12.1172 4.5328 C.2 1 noname 0.0570 18 C16 4.8262 -13.2841 3.7449 C.2 1 noname 0.0562 19 O1 3.5932 -8.9652 4.7519 O.2 1 noname -0.2586 20 O2 5.4682 -9.5712 5.6729 O.3 1 noname -0.2183 21 C17 5.0852 -14.5581 4.2909 C.2 1 noname 0.0433 22 O3 5.3062 -14.7020 5.5159 O.2 1 noname -0.2847 23 N2 5.0822 -15.6390 3.4769 N.3 1 noname -0.0593 24 C18 5.3151 -16.9800 3.9070 C.3 1 noname 0.1045 25 C19 6.4191 -17.5209 3.1540 C.2 1 noname 0.1484 26 C20 4.0501 -17.8349 3.6691 C.3 1 noname -0.0023 27 O4 7.4010 -17.9469 3.7461 O.2 1 noname -0.2478 28 O5 6.3470 -17.5439 1.8231 O.3 1 noname -0.2044 29 C21 2.8900 -17.3589 4.4521 C.2 1 noname -0.0660 30 C22 7.4440 -18.0558 1.0651 C.3 1 noname 0.0454 31 C23 2.9140 -17.4108 5.8602 C.2 1 noname -0.0475 32 C24 1.7480 -16.8448 3.8042 C.2 1 noname -0.0475 33 C25 1.8170 -16.9528 6.6102 C.2 1 noname -0.0312 34 C26 0.6499 -16.3858 4.5532 C.2 1 noname -0.0312 35 C27 0.6839 -16.4398 5.9572 C.2 1 noname -0.0019 36 O6 -0.3670 -16.0007 6.6833 O.3 1 noname -0.2861 37 H1 2.0975 -5.3025 0.2246 H 1 noname 0.0638 38 H2 4.1635 -6.7415 -3.1503 H 1 noname 0.0638 39 H3 2.4975 -7.3694 1.3556 H 1 noname 0.0629 40 H4 4.5845 -8.8035 -2.0192 H 1 noname 0.0629 41 H5 4.0663 -8.6973 2.3808 H 1 noname 0.0636 42 H6 3.6783 -10.7843 -1.2501 H 1 noname 0.0629 43 H7 4.1153 -12.8472 -0.1161 H 1 noname 0.0645 44 H8 4.9862 -12.1792 5.5379 H 1 noname 0.0655 45 H9 5.3301 -8.7742 6.2249 H 1 noname 0.2216 46 H10 4.8991 -15.4900 2.5360 H 1 noname 0.1323 47 H11 5.5721 -17.0179 4.9680 H 1 noname 0.0581 48 H12 4.2590 -18.8689 3.9521 H 1 noname 0.0337 49 H13 3.8150 -17.8209 2.6021 H 1 noname 0.0337 50 H14 8.3449 -17.4758 1.2732 H 1 noname 0.0536 51 H15 7.6189 -19.1018 1.3202 H 1 noname 0.0536 52 H16 7.2099 -17.9818 0.0032 H 1 noname 0.0536 53 H17 3.7339 -17.7808 6.3442 H 1 noname 0.0626 54 H18 1.7149 -16.7988 2.7852 H 1 noname 0.0626 55 H19 1.8459 -16.9917 7.6292 H 1 noname 0.0650 56 H20 -0.1710 -16.0138 4.0743 H 1 noname 0.0650 57 H21 -1.1161 -15.6567 6.1533 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 2 7 4 38 1 8 5 7 2 9 5 39 1 10 6 7 1 11 6 40 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 9 41 1 17 10 12 2 18 10 42 1 19 11 13 1 20 11 14 2 21 12 13 1 22 12 43 1 23 13 15 2 24 14 16 1 25 14 17 1 26 15 18 1 27 16 19 2 28 16 20 1 29 17 18 2 30 17 44 1 31 18 21 1 32 20 45 1 33 21 22 2 34 21 23 1 35 23 24 1 36 23 46 1 37 24 25 1 38 24 26 1 39 24 47 1 40 25 27 2 41 25 28 1 42 26 29 1 43 26 48 1 44 26 49 1 45 28 30 1 46 29 31 2 47 29 32 1 48 30 50 1 49 30 51 1 50 30 52 1 51 31 33 1 52 31 53 1 53 32 34 2 54 32 54 1 55 33 35 2 56 33 55 1 57 34 35 1 58 34 56 1 59 35 36 1 60 36 57 1 @SUBSTRUCTURE 1 noname 1