@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447172 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.7174 -7.4760 -4.9497 Cl 1 noname -0.0845 2 C1 19.7213 -8.2140 -3.4267 C.2 1 noname -0.0122 3 C2 19.7933 -7.4290 -2.2617 C.2 1 noname -0.0242 4 C3 19.6523 -9.6159 -3.3197 C.2 1 noname -0.0242 5 C4 19.7972 -8.0429 -0.9977 C.2 1 noname -0.0405 6 C5 19.6572 -10.2258 -2.0547 C.2 1 noname -0.0405 7 C6 19.7322 -9.4468 -0.8797 C.2 1 noname -0.0414 8 C7 19.7262 -10.0867 0.4622 C.3 1 noname 0.0579 9 N1 18.4882 -10.8766 0.6533 N.3 1 noname -0.3039 10 C8 20.9531 -10.9036 0.6663 C.2 1 noname -0.0428 11 C9 17.2482 -10.0826 0.7453 C.3 1 noname 0.0020 12 C10 20.9200 -12.3105 0.7684 C.2 1 noname -0.0462 13 C11 22.2030 -10.2596 0.7703 C.2 1 noname -0.0462 14 C12 16.0621 -11.0525 0.6594 C.3 1 noname -0.0500 15 C13 17.1751 -9.3036 2.0683 C.3 1 noname -0.0500 16 C14 22.1009 -13.0465 0.9624 C.2 1 noname -0.0433 17 C15 23.3829 -10.9955 0.9634 C.2 1 noname -0.0433 18 C16 23.3589 -12.4065 1.0645 C.2 1 noname -0.0396 19 C17 24.5588 -13.1564 1.2615 C.2 1 noname -0.0209 20 C18 25.7857 -12.7373 0.6936 C.2 1 noname -0.0139 21 C19 24.5607 -14.3423 2.0335 C.2 1 noname -0.0139 22 C20 26.9516 -13.4903 0.9036 C.2 1 noname 0.0010 23 C21 25.7517 -15.0623 2.2175 C.2 1 noname 0.0010 24 N2 26.8986 -14.6182 1.6516 N.2 1 noname -0.2543 25 H1 19.8432 -6.4109 -2.3237 H 1 noname 0.0638 26 H2 19.5982 -10.1978 -4.1576 H 1 noname 0.0638 27 H3 19.8482 -7.4628 -0.1597 H 1 noname 0.0626 28 H4 19.6052 -11.2428 -1.9887 H 1 noname 0.0626 29 H5 19.7411 -9.3197 1.2382 H 1 noname 0.0567 30 H6 18.3961 -11.4806 -0.1656 H 1 noname 0.1234 31 H7 17.1761 -9.3826 -0.0875 H 1 noname 0.0459 32 H8 20.0340 -12.8095 0.6964 H 1 noname 0.0626 33 H9 22.2559 -9.2416 0.7054 H 1 noname 0.0626 34 H10 15.1261 -10.4945 0.7034 H 1 noname 0.0246 35 H11 16.1061 -11.5995 -0.2825 H 1 noname 0.0246 36 H12 16.1001 -11.7594 1.4884 H 1 noname 0.0246 37 H13 16.1891 -8.8476 2.1713 H 1 noname 0.0246 38 H14 17.3471 -9.9805 2.9063 H 1 noname 0.0246 39 H15 17.9250 -8.5136 2.0814 H 1 noname 0.0246 40 H16 22.0319 -14.0634 1.0174 H 1 noname 0.0629 41 H17 24.2638 -10.4855 1.0434 H 1 noname 0.0629 42 H18 25.8397 -11.8963 0.1186 H 1 noname 0.0645 43 H19 23.7057 -14.6833 2.4765 H 1 noname 0.0645 44 H20 27.8355 -13.1913 0.4926 H 1 noname 0.0839 45 H21 25.7536 -15.9152 2.7756 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 2 9 5 27 1 10 6 7 1 11 6 28 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 29 1 16 9 11 1 17 9 30 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 31 1 23 12 16 1 24 12 32 1 25 13 17 2 26 13 33 1 27 14 34 1 28 14 35 1 29 14 36 1 30 15 37 1 31 15 38 1 32 15 39 1 33 16 18 2 34 16 40 1 35 17 18 1 36 17 41 1 37 18 19 1 38 19 20 2 39 19 21 1 40 20 22 1 41 20 42 1 42 21 23 2 43 21 43 1 44 22 24 2 45 22 44 1 46 23 24 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1