@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4178 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1402 1.4410 0.4501 Cl 1 noname -0.0766 2 C1 4.7031 1.8930 2.0301 C.2 1 noname 0.0158 3 C2 3.4351 1.6001 2.6041 C.2 1 noname 0.0269 4 C3 5.6690 2.5931 2.7781 C.2 1 noname -0.0208 5 C4 2.4541 0.8932 1.8602 C.2 1 noname 0.0579 6 C5 3.1651 2.0231 3.9351 C.2 1 noname 0.0158 7 C6 5.3920 3.0061 4.0881 C.2 1 noname -0.0362 8 C7 2.4011 -0.5256 1.8503 C.2 1 noname 0.1043 9 C8 1.5081 1.6052 1.1103 C.2 1 noname 0.0084 10 Cl2 1.6902 1.7292 4.7271 Cl 1 noname -0.0766 11 C9 4.1460 2.7231 4.6631 C.2 1 noname -0.0208 12 O1 3.2450 -1.1655 2.5203 O.2 1 noname -0.2741 13 N1 1.4381 -1.1945 1.1163 N.3 1 noname -0.1269 14 C10 0.5241 0.9263 0.3644 C.2 1 noname -0.0202 15 C11 0.4981 -0.4924 0.3714 C.2 1 noname 0.0051 16 C12 1.4180 -2.6334 1.1294 C.3 1 noname -0.0003 17 C13 -0.4318 1.6363 -0.3855 C.2 1 noname 0.0105 18 C14 -0.4998 -1.1423 -0.3894 C.2 1 noname -0.0086 19 N2 -1.3688 0.9624 -1.0934 N.2 1 noname -0.2660 20 C15 -1.4328 -0.3913 -1.1213 C.2 1 noname 0.0304 21 N3 -2.3788 -1.0353 -1.8312 N.3 1 noname -0.1085 22 C16 -3.3978 -0.3703 -2.5611 C.3 1 noname 0.0026 23 C17 -4.3179 -1.3951 -3.2460 C.3 1 noname -0.0273 24 C18 -5.0899 -2.2611 -2.2320 C.3 1 noname -0.0004 25 N4 -4.1969 -3.0520 -1.3570 N.3 1 noname -0.2986 26 C19 -3.5670 -4.1729 -2.0869 C.3 1 noname 0.0219 27 C20 -4.9520 -3.5769 -0.2010 C.3 1 noname 0.0219 28 C21 -2.6251 -4.9408 -1.1489 C.3 1 noname 0.0595 29 C22 -4.0041 -4.3428 0.7329 C.3 1 noname 0.0595 30 O2 -3.3471 -5.3737 0.0009 O.3 1 noname -0.3786 31 H1 6.5829 2.8081 2.3751 H 1 noname 0.0638 32 H2 6.0979 3.5131 4.6231 H 1 noname 0.0623 33 H3 1.5321 2.6272 1.1053 H 1 noname 0.0638 34 H4 3.9630 3.0322 5.6201 H 1 noname 0.0638 35 H5 1.5499 -3.0113 0.1145 H 1 noname 0.0403 36 H6 0.4600 -2.9833 1.5194 H 1 noname 0.0403 37 H7 2.2049 -3.0663 1.7484 H 1 noname 0.0403 38 H8 -0.4309 2.6573 -0.4014 H 1 noname 0.0846 39 H9 -0.5558 -2.1603 -0.4113 H 1 noname 0.0673 40 H10 -2.3839 -2.0042 -1.8202 H 1 noname 0.1296 41 H11 -3.9908 0.2507 -1.8871 H 1 noname 0.0433 42 H12 -2.9449 0.2637 -3.3250 H 1 noname 0.0433 43 H13 -5.0439 -0.8501 -3.8499 H 1 noname 0.0293 44 H14 -3.7299 -2.0271 -3.9099 H 1 noname 0.0293 45 H15 -5.6919 -1.5891 -1.6180 H 1 noname 0.0431 46 H16 -5.7639 -2.9280 -2.7720 H 1 noname 0.0431 47 H17 -4.3330 -4.8548 -2.4629 H 1 noname 0.0454 48 H18 -2.9821 -3.7989 -2.9259 H 1 noname 0.0454 49 H19 -5.3970 -2.7509 0.3559 H 1 noname 0.0454 50 H20 -5.7440 -4.2468 -0.5400 H 1 noname 0.0454 51 H21 -2.2182 -5.8077 -1.6689 H 1 noname 0.0579 52 H22 -1.8052 -4.2887 -0.8419 H 1 noname 0.0579 53 H23 -3.2621 -3.6548 1.1439 H 1 noname 0.0579 54 H24 -4.5741 -4.7847 1.5509 H 1 noname 0.0579 @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 31 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 32 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 33 1 18 11 34 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 35 1 25 16 36 1 26 16 37 1 27 17 19 2 28 17 38 1 29 18 20 2 30 18 39 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 40 1 35 22 23 1 36 22 41 1 37 22 42 1 38 23 24 1 39 23 43 1 40 23 44 1 41 24 25 1 42 24 45 1 43 24 46 1 44 25 26 1 45 25 27 1 46 26 28 1 47 26 47 1 48 26 48 1 49 27 29 1 50 27 49 1 51 27 50 1 52 28 30 1 53 28 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 @SUBSTRUCTURE 1 noname 1