@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447162 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4101 -0.0896 -5.4780 Cl 1 noname -0.0845 2 C1 3.4990 -0.6025 -3.8689 C.2 1 noname -0.0122 3 C2 3.2460 -1.9465 -3.5399 C.2 1 noname -0.0242 4 C3 3.8240 0.3124 -2.8509 C.2 1 noname -0.0242 5 C4 3.3200 -2.3705 -2.2018 C.2 1 noname -0.0405 6 C5 3.8960 -0.1154 -1.5148 C.2 1 noname -0.0405 7 C6 3.6499 -1.4624 -1.1717 C.2 1 noname -0.0414 8 C7 3.7268 -1.8914 0.2483 C.3 1 noname 0.0579 9 N1 2.4948 -2.6204 0.6154 N.3 1 noname -0.3034 10 C8 4.9548 -2.6864 0.5184 C.2 1 noname -0.0381 11 C9 2.3627 -2.7534 2.0714 C.3 1 noname 0.0078 12 C10 5.0698 -4.0304 0.1104 C.2 1 noname -0.0446 13 C11 6.0308 -2.1033 1.2165 C.2 1 noname -0.0446 14 C12 1.9317 -1.5653 2.9335 C.3 1 noname -0.0362 15 C13 0.9686 -2.7313 2.7005 C.3 1 noname -0.0362 16 C14 6.2338 -4.7683 0.3845 C.2 1 noname -0.0377 17 C15 7.1948 -2.8403 1.4895 C.2 1 noname -0.0377 18 C16 7.3208 -4.1873 1.0785 C.2 1 noname -0.0370 19 C17 8.4998 -4.9343 1.3556 C.2 1 noname 0.0098 20 C18 8.7887 -6.2552 1.0186 C.2 1 noname 0.0275 21 C19 9.6448 -4.5212 2.0327 C.2 1 noname -0.0749 22 N2 10.0117 -6.5832 1.4667 N.2 1 noname -0.2991 23 N3 10.5047 -5.5471 2.0637 N.3 1 noname -0.0314 24 H1 3.0049 -2.6225 -4.2668 H 1 noname 0.0638 25 H2 4.0090 1.2925 -3.0738 H 1 noname 0.0638 26 H3 3.1239 -3.3455 -1.9787 H 1 noname 0.0626 27 H4 4.1339 0.5595 -0.7877 H 1 noname 0.0626 28 H5 3.7548 -0.9903 0.8684 H 1 noname 0.0567 29 H6 1.7127 -2.0373 0.3084 H 1 noname 0.1234 30 H7 3.0967 -3.4654 2.4525 H 1 noname 0.0465 31 H8 4.2987 -4.4823 -0.3795 H 1 noname 0.0626 32 H9 5.9698 -1.1332 1.5275 H 1 noname 0.0626 33 H10 2.3807 -1.4163 3.9156 H 1 noname 0.0283 34 H11 1.7387 -0.5972 2.4715 H 1 noname 0.0283 35 H12 0.7306 -3.4133 3.5166 H 1 noname 0.0283 36 H13 0.0865 -2.5913 2.0755 H 1 noname 0.0283 37 H14 6.2738 -5.7383 0.0715 H 1 noname 0.0629 38 H15 7.9508 -2.3772 1.9946 H 1 noname 0.0629 39 H16 8.1726 -6.8882 0.5077 H 1 noname 0.0863 40 H17 9.8107 -3.6011 2.4387 H 1 noname 0.0813 41 H18 11.3817 -5.5181 2.4798 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 2 9 5 26 1 10 6 7 1 11 6 27 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 28 1 16 9 11 1 17 9 29 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 30 1 23 12 16 1 24 12 31 1 25 13 17 2 26 13 32 1 27 14 15 1 28 14 33 1 29 14 34 1 30 15 35 1 31 15 36 1 32 16 18 2 33 16 37 1 34 17 18 1 35 17 38 1 36 18 19 1 37 19 20 1 38 19 21 2 39 20 22 2 40 20 39 1 41 21 23 1 42 21 40 1 43 22 23 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1