@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443629 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 24.7504 -6.1936 1.4338 Cl 1 noname -0.0673 2 C1 24.4543 -7.8096 1.0249 C.2 1 noname 0.0429 3 C2 25.4513 -8.8036 1.1409 C.2 1 noname 0.0572 4 C3 23.1712 -8.1566 0.5579 C.2 1 noname 0.0035 5 S1 27.0613 -8.4456 1.7020 S 1 noname -0.0878 6 C4 25.1452 -10.1316 0.7850 C.2 1 noname 0.0495 7 C5 22.8801 -9.4846 0.2070 C.2 1 noname 0.0079 8 O1 27.6522 -7.2985 0.7730 O.2 1 noname -0.1936 9 O2 27.8492 -9.8055 1.9541 O.2 1 noname -0.1936 10 N1 26.9012 -7.7715 3.2381 N.3 1 noname 0.0809 11 C6 23.8621 -10.4835 0.3160 C.2 1 noname 0.0250 12 C7 27.9402 -7.2944 3.9572 C.2 1 noname -0.0102 13 O3 23.5041 -11.7505 -0.0448 O.3 1 noname -0.2755 14 C8 29.2672 -7.3354 3.4912 C.2 1 noname -0.0361 15 C9 27.6791 -6.7314 5.2173 C.2 1 noname -0.0361 16 C10 24.4130 -12.8525 0.0111 C.3 1 noname 0.0423 17 C11 30.3112 -6.8153 4.2743 C.2 1 noname -0.0271 18 C12 28.7261 -6.2113 5.9983 C.2 1 noname -0.0271 19 C13 30.0681 -6.2382 5.5454 C.2 1 noname -0.0417 20 C14 31.1561 -5.7122 6.3094 C.2 1 noname 0.0472 21 N2 32.4231 -5.7741 5.7955 N.2 1 noname -0.2232 22 C15 31.0090 -5.1161 7.5945 C.2 1 noname 0.0074 23 C16 33.4940 -5.2931 6.4686 C.2 1 noname 0.1126 24 N3 32.0910 -4.6341 8.2656 N.2 1 noname -0.2161 25 N4 34.8000 -5.2410 6.1786 N.3 1 noname -0.0004 26 C17 33.3219 -4.7200 7.7126 C.2 1 noname 0.0564 27 N5 35.4540 -4.6770 7.1527 N.2 1 noname -0.3243 28 C18 34.5869 -4.3349 8.1287 C.2 1 noname 0.0604 29 C19 34.9259 -3.6799 9.3918 C.3 1 noname 0.0539 30 H1 22.4411 -7.4475 0.4700 H 1 noname 0.0639 31 H2 25.8662 -10.8466 0.8671 H 1 noname 0.0667 32 H3 21.9480 -9.7245 -0.1309 H 1 noname 0.0650 33 H4 26.0112 -7.7114 3.6151 H 1 noname 0.1506 34 H5 29.4831 -7.7424 2.5812 H 1 noname 0.0639 35 H6 26.7231 -6.6943 5.5723 H 1 noname 0.0639 36 H7 23.8969 -13.7525 -0.3248 H 1 noname 0.0535 37 H8 25.2680 -12.6724 -0.6428 H 1 noname 0.0535 38 H9 24.7590 -13.0065 1.0351 H 1 noname 0.0535 39 H10 31.2601 -6.8623 3.9004 H 1 noname 0.0630 40 H11 28.4851 -5.8112 6.9034 H 1 noname 0.0630 41 H12 30.0959 -5.0351 8.0386 H 1 noname 0.0862 42 H13 35.1989 -5.5750 5.3606 H 1 noname 0.1772 43 H14 36.0009 -3.5038 9.4378 H 1 noname 0.0297 44 H15 34.4018 -2.7258 9.4608 H 1 noname 0.0297 45 H16 34.6298 -4.3168 10.2258 H 1 noname 0.0297 @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 30 1 8 5 8 2 9 5 9 2 10 5 10 1 11 6 11 2 12 6 31 1 13 7 11 1 14 7 32 1 15 10 12 1 16 10 33 1 17 11 13 1 18 12 14 2 19 12 15 1 20 13 16 1 21 14 17 1 22 14 34 1 23 15 18 2 24 15 35 1 25 16 36 1 26 16 37 1 27 16 38 1 28 17 19 2 29 17 39 1 30 18 19 1 31 18 40 1 32 19 20 1 33 20 21 2 34 20 22 1 35 21 23 1 36 22 24 2 37 22 41 1 38 23 25 1 39 23 26 2 40 24 26 1 41 25 27 1 42 25 42 1 43 26 28 1 44 27 28 2 45 28 29 1 46 29 43 1 47 29 44 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1