@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446094 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.8887 -11.5293 -9.7987 Cl 1 noname -0.0729 2 C1 7.9837 -10.0953 -9.6997 C.2 1 noname 0.0198 3 C2 7.8207 -9.2003 -10.7866 C.2 1 noname 0.0182 4 C3 7.3747 -9.8023 -8.4627 C.2 1 noname -0.0127 5 Cl2 8.5167 -9.4503 -12.3155 Cl 1 noname -0.0732 6 C4 7.0427 -8.0383 -10.6146 C.2 1 noname -0.0176 7 C5 6.6097 -8.6313 -8.2877 C.2 1 noname -0.0395 8 C6 6.4426 -7.7563 -9.3776 C.2 1 noname -0.0432 9 C7 5.9806 -8.3352 -6.9817 C.3 1 noname 0.0468 10 C8 6.9756 -8.0642 -5.9316 C.2 1 noname 0.1312 11 O1 7.0005 -8.8261 -4.9386 O.2 1 noname -0.2746 12 N1 7.8065 -7.0002 -6.0856 N.3 1 noname -0.1349 13 C9 8.7984 -6.5471 -5.2675 C.2 1 noname 0.0082 14 C10 9.1834 -7.1211 -4.0326 C.2 1 noname -0.0116 15 C11 9.4914 -5.4061 -5.7205 C.2 1 noname -0.0116 16 C12 10.2313 -6.5640 -3.2795 C.2 1 noname 0.0213 17 C13 10.5383 -4.8481 -4.9675 C.2 1 noname 0.0213 18 C14 10.9143 -5.4260 -3.7435 C.2 1 noname 0.0180 19 S1 12.2112 -4.7530 -2.8045 S 1 noname -0.0967 20 O2 13.0781 -5.9659 -2.2524 O.2 1 noname -0.1952 21 O3 12.8281 -3.4930 -3.5544 O.2 1 noname -0.1952 22 N2 11.4521 -4.1269 -1.4375 N.3 1 noname 0.0936 23 C15 12.1261 -3.6139 -0.3845 C.2 1 noname 0.0441 24 C16 13.5180 -3.4148 -0.3734 C.2 1 noname 0.0295 25 C17 11.4270 -3.2498 0.7774 C.2 1 noname 0.0295 26 N3 14.1279 -2.8988 0.7225 N.2 1 noname -0.2175 27 N4 12.0850 -2.7388 1.8455 N.2 1 noname -0.2175 28 C18 13.4269 -2.5598 1.8295 C.2 1 noname 0.0386 29 H1 7.4826 -10.4432 -7.6736 H 1 noname 0.0641 30 H2 6.9066 -7.3862 -11.3895 H 1 noname 0.0638 31 H3 5.8856 -6.9082 -9.2725 H 1 noname 0.0626 32 H4 5.3306 -7.4622 -7.0596 H 1 noname 0.0411 33 H5 5.3636 -9.1862 -6.6886 H 1 noname 0.0411 34 H6 7.6725 -6.4921 -6.9015 H 1 noname 0.1371 35 H7 8.7124 -7.9470 -3.6695 H 1 noname 0.0639 36 H8 9.2353 -4.9751 -6.6094 H 1 noname 0.0639 37 H9 10.4993 -6.9879 -2.3905 H 1 noname 0.0639 38 H10 11.0283 -4.0231 -5.3134 H 1 noname 0.0639 39 H11 10.4851 -4.1599 -1.3974 H 1 noname 0.1507 40 H12 14.0819 -3.6558 -1.1884 H 1 noname 0.0857 41 H13 10.4150 -3.3718 0.8245 H 1 noname 0.0857 42 H14 13.9048 -2.1737 2.6446 H 1 noname 0.1061 @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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 34 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 2 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 40 1 40 25 27 2 41 25 41 1 42 26 28 2 43 27 28 1 44 28 42 1 @SUBSTRUCTURE 1 noname 1