@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443989 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.4966 -3.3720 -7.5534 Cl 1 noname -0.0642 2 C1 11.0735 -4.9649 -7.6114 C.2 1 noname 0.0349 3 C2 10.8395 -5.8038 -8.7243 C.2 1 noname 0.0270 4 C3 11.8045 -5.4548 -6.5114 C.2 1 noname -0.0097 5 F1 10.1605 -5.3998 -9.7642 F 1 noname -0.1617 6 C4 11.3415 -7.1167 -8.7233 C.2 1 noname -0.0008 7 C5 12.3234 -6.7627 -6.5153 C.2 1 noname -0.0240 8 C6 12.0764 -7.5957 -7.6262 C.2 1 noname -0.0392 9 N1 12.9983 -7.1797 -5.4113 N.3 1 noname 0.0049 10 C7 14.1403 -7.9236 -5.3852 C.2 1 noname 0.0442 11 N2 14.7502 -8.3006 -6.5381 N.2 1 noname -0.2405 12 C8 14.7112 -8.3105 -4.1532 C.2 1 noname -0.0127 13 C9 15.8791 -9.0445 -6.5631 C.2 1 noname 0.0481 14 C10 15.8841 -9.1035 -4.2042 C.2 1 noname 0.0543 15 C11 14.1771 -7.9595 -2.8962 C.2 1 noname 0.0174 16 N3 16.4300 -9.4425 -5.3951 N.2 1 noname -0.2501 17 C12 16.4830 -9.5574 -3.0182 C.2 1 noname 0.0349 18 C13 14.7911 -8.3964 -1.7092 C.2 1 noname 0.0245 19 C14 15.9320 -9.2274 -1.7632 C.2 1 noname 0.0519 20 N4 14.2361 -8.0134 -0.5342 N.3 1 noname -0.1248 21 O1 16.4399 -9.6823 -0.5781 O.3 1 noname -0.2606 22 C15 14.8720 -7.2844 0.4118 C.2 1 noname 0.0451 23 C16 17.5068 -10.6312 -0.4781 C.3 1 noname 0.0898 24 O2 14.2350 -6.9513 1.4338 O.2 1 noname -0.2727 25 N5 16.2009 -6.8653 0.2748 N.3 1 noname -0.0447 26 C17 17.1158 -12.0251 -0.9860 C.3 1 noname 0.0736 27 C18 17.8628 -10.8651 0.9968 C.3 1 noname -0.0003 28 C19 16.6369 -5.4723 0.1349 C.3 1 noname 0.0346 29 C20 17.2809 -7.1843 1.2148 C.3 1 noname 0.0346 30 O3 17.8077 -12.9151 -0.1240 O.3 1 noname -0.3785 31 C21 17.7747 -12.3821 1.1919 C.3 1 noname 0.0494 32 C22 17.9378 -5.8513 0.8459 C.3 1 noname 0.0805 33 O4 18.3327 -5.0152 1.9249 O.3 1 noname -0.3903 34 H1 11.9704 -4.8538 -5.7014 H 1 noname 0.0656 35 H2 11.1724 -7.7307 -9.5212 H 1 noname 0.0654 36 H3 12.4233 -8.5546 -7.6392 H 1 noname 0.0640 37 H4 12.6453 -6.8906 -4.5563 H 1 noname 0.1357 38 H5 16.3040 -9.3055 -7.4530 H 1 noname 0.1062 39 H6 13.3411 -7.3764 -2.8392 H 1 noname 0.0648 40 H7 17.3200 -10.1373 -3.0741 H 1 noname 0.0673 41 H8 13.3000 -8.2153 -0.3861 H 1 noname 0.1386 42 H9 18.3948 -10.2742 -1.0020 H 1 noname 0.0633 43 H10 16.0397 -12.1751 -0.8829 H 1 noname 0.0593 44 H11 17.4187 -12.1761 -2.0229 H 1 noname 0.0593 45 H12 17.1598 -10.3591 1.6599 H 1 noname 0.0317 46 H13 18.8767 -10.5161 1.1939 H 1 noname 0.0317 47 H14 16.0328 -4.7503 0.6869 H 1 noname 0.0463 48 H15 16.7348 -5.1112 -0.8890 H 1 noname 0.0463 49 H16 17.8658 -8.0752 0.9879 H 1 noname 0.0463 50 H17 16.9698 -7.2462 2.2588 H 1 noname 0.0463 51 H18 16.8267 -12.6410 1.6649 H 1 noname 0.0567 52 H19 18.6076 -12.7580 1.7859 H 1 noname 0.0567 53 H20 18.7917 -5.9552 0.1739 H 1 noname 0.0627 54 H21 19.0796 -5.3662 2.4529 H 1 noname 0.2105 @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 34 1 8 6 8 2 9 6 35 1 10 7 9 1 11 7 8 1 12 8 36 1 13 9 10 1 14 9 37 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 38 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 39 1 26 17 19 1 27 17 40 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 41 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 42 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 43 1 43 26 44 1 44 27 31 1 45 27 45 1 46 27 46 1 47 28 32 1 48 28 47 1 49 28 48 1 50 29 32 1 51 29 49 1 52 29 50 1 53 30 31 1 54 31 51 1 55 31 52 1 56 32 33 1 57 32 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1