@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446241 42 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.4311 -16.2337 -4.5944 Cl 1 noname -0.0803 2 C1 14.2791 -15.0347 -4.2823 C.2 1 noname 0.0088 3 C2 13.2421 -14.7977 -5.2012 C.2 1 noname 0.0170 4 C3 14.3560 -14.2697 -3.1023 C.2 1 noname -0.0004 5 C4 12.2881 -13.8017 -4.9402 C.2 1 noname 0.0209 6 C5 13.4030 -13.2617 -2.8242 C.2 1 noname 0.0004 7 O1 11.2880 -13.5696 -5.8191 O.3 1 noname -0.2838 8 C6 12.3690 -13.0406 -3.7622 C.2 1 noname 0.0100 9 C7 13.4830 -12.4917 -1.6372 C.2 1 noname 0.0836 10 N1 12.5620 -11.5247 -1.3662 N.2 1 noname -0.2138 11 N2 14.4809 -12.6886 -0.7352 N.2 1 noname -0.2237 12 C8 12.5469 -10.7266 -0.2612 C.2 1 noname 0.0952 13 C9 14.5308 -11.9356 0.3837 C.2 1 noname 0.0991 14 N3 11.5369 -9.7956 -0.1452 N.3 1 noname -0.0760 15 C10 13.5899 -10.9446 0.6637 C.2 1 noname 0.0318 16 C11 15.4308 -11.9446 1.4327 C.2 1 noname 0.0961 17 C12 11.3839 -8.8616 0.9327 C.3 1 noname 0.0282 18 C13 10.5119 -9.6756 -1.1461 C.3 1 noname 0.0282 19 O2 13.8908 -10.3546 1.8497 O.3 1 noname -0.3453 20 C14 15.0087 -10.9595 2.3197 C.2 1 noname 0.1152 21 C15 16.5737 -12.7095 1.7047 C.2 1 noname 0.0040 22 C16 11.3949 -7.4306 0.3728 C.3 1 noname 0.0599 23 C17 10.5169 -8.2486 -1.7161 C.3 1 noname 0.0599 24 N4 15.6967 -10.7215 3.4637 N.2 1 noname -0.1953 25 C18 17.2756 -12.4475 2.8977 C.2 1 noname -0.0165 26 O3 10.4068 -7.3105 -0.6481 O.3 1 noname -0.3786 27 C19 16.8126 -11.4394 3.7698 C.2 1 noname 0.0141 28 H1 13.1761 -15.3466 -6.0602 H 1 noname 0.0665 29 H2 15.1140 -14.4486 -2.4403 H 1 noname 0.0645 30 H3 11.2980 -14.1456 -6.6121 H 1 noname 0.2181 31 H4 11.6640 -12.3206 -3.5952 H 1 noname 0.0657 32 H5 12.1548 -8.9275 1.6918 H 1 noname 0.0459 33 H6 10.4229 -9.0385 1.4178 H 1 noname 0.0459 34 H7 9.5429 -9.8635 -0.6821 H 1 noname 0.0459 35 H8 10.6279 -10.3725 -1.9760 H 1 noname 0.0459 36 H9 16.8896 -13.4334 1.0588 H 1 noname 0.0631 37 H10 11.1768 -6.7236 1.1728 H 1 noname 0.0580 38 H11 12.3798 -7.2096 -0.0421 H 1 noname 0.0580 39 H12 11.4458 -8.0766 -2.2620 H 1 noname 0.0580 40 H13 9.6728 -8.1246 -2.3960 H 1 noname 0.0580 41 H14 18.1125 -12.9834 3.1298 H 1 noname 0.0639 42 H15 17.3175 -11.2444 4.6348 H 1 noname 0.0840 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 7 30 1 13 8 31 1 14 9 10 2 15 9 11 1 16 10 12 1 17 11 13 2 18 12 14 1 19 12 15 2 20 13 16 1 21 13 15 1 22 14 17 1 23 14 18 1 24 15 19 1 25 16 20 2 26 16 21 1 27 17 22 1 28 17 32 1 29 17 33 1 30 18 23 1 31 18 34 1 32 18 35 1 33 19 20 1 34 20 24 1 35 21 25 2 36 21 36 1 37 22 26 1 38 22 37 1 39 22 38 1 40 23 26 1 41 23 39 1 42 23 40 1 43 24 27 2 44 25 27 1 45 25 41 1 46 27 42 1 @SUBSTRUCTURE 1 noname 1