@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447168 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 25.2618 -14.0606 5.6259 Cl 1 noname -0.0845 2 C1 25.9848 -14.5256 4.1689 C.2 1 noname -0.0122 3 C2 27.1558 -13.8845 3.7239 C.2 1 noname -0.0242 4 C3 25.4178 -15.5535 3.3939 C.2 1 noname -0.0242 5 C4 27.7548 -14.2734 2.5139 C.2 1 noname -0.0405 6 C5 26.0207 -15.9385 2.1849 C.2 1 noname -0.0405 7 C6 27.1997 -15.3094 1.7310 C.2 1 noname -0.0414 8 C7 27.8207 -15.7344 0.4500 C.3 1 noname 0.0580 9 N1 28.0426 -14.5513 -0.4069 N.3 1 noname -0.3021 10 C8 29.0716 -16.5044 0.6790 C.2 1 noname -0.0428 11 C9 28.2866 -14.9093 -1.8149 C.3 1 noname 0.0215 12 C10 29.0696 -17.9063 0.5531 C.2 1 noname -0.0462 13 C11 30.2836 -15.8623 1.0061 C.2 1 noname -0.0462 14 C12 28.5505 -13.6862 -2.5908 C.2 1 noname -0.0488 15 C13 30.2436 -18.6493 0.7631 C.2 1 noname -0.0433 16 C14 31.4566 -16.6053 1.2151 C.2 1 noname -0.0433 17 C15 27.6915 -13.2901 -3.6368 C.2 1 noname -0.0532 18 C16 29.6795 -12.8961 -2.2908 C.2 1 noname -0.0532 19 C17 31.4626 -18.0153 1.1002 C.2 1 noname -0.0396 20 C18 27.9554 -12.1181 -4.3678 C.2 1 noname -0.0595 21 C19 29.9425 -11.7240 -3.0207 C.2 1 noname -0.0595 22 C20 32.6556 -18.7713 1.3162 C.2 1 noname -0.0209 23 C21 29.0804 -11.3350 -4.0598 C.2 1 noname -0.0613 24 C22 32.6095 -20.0612 1.8973 C.2 1 noname -0.0139 25 C23 33.9236 -18.2562 0.9563 C.2 1 noname -0.0139 26 C24 33.7945 -20.7852 2.1003 C.2 1 noname 0.0010 27 C25 35.0825 -19.0162 1.1784 C.2 1 noname 0.0010 28 N2 34.9825 -20.2452 1.7384 N.2 1 noname -0.2543 29 H1 27.5768 -13.1334 4.2730 H 1 noname 0.0638 30 H2 24.5667 -16.0265 3.7030 H 1 noname 0.0638 31 H3 28.5978 -13.7934 2.2000 H 1 noname 0.0626 32 H4 25.5987 -16.6875 1.6340 H 1 noname 0.0626 33 H5 27.1076 -16.3774 -0.0749 H 1 noname 0.0567 34 H6 27.1776 -14.0073 -0.3938 H 1 noname 0.1234 35 H7 29.1515 -15.5692 -1.8928 H 1 noname 0.0479 36 H8 27.4115 -15.4342 -2.2058 H 1 noname 0.0479 37 H9 28.2065 -18.3943 0.3081 H 1 noname 0.0626 38 H10 30.3156 -14.8463 1.0871 H 1 noname 0.0626 39 H11 30.1995 -19.6633 0.6542 H 1 noname 0.0629 40 H12 32.3096 -16.1023 1.4632 H 1 noname 0.0629 41 H13 26.8714 -13.8521 -3.8668 H 1 noname 0.0626 42 H14 30.3085 -13.1731 -1.5357 H 1 noname 0.0626 43 H15 27.3284 -11.8360 -5.1218 H 1 noname 0.0622 44 H16 30.7604 -11.1560 -2.7957 H 1 noname 0.0622 45 H17 29.2704 -10.4839 -4.5897 H 1 noname 0.0622 46 H18 31.7225 -20.4762 2.1863 H 1 noname 0.0645 47 H19 34.0145 -17.3362 0.5233 H 1 noname 0.0645 48 H20 33.7615 -21.7132 2.5224 H 1 noname 0.0839 49 H21 35.9965 -18.6471 0.9174 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 5 31 1 10 6 7 1 11 6 32 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 33 1 16 9 11 1 17 9 34 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 35 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 16 2 26 13 38 1 27 14 17 2 28 14 18 1 29 15 19 2 30 15 39 1 31 16 19 1 32 16 40 1 33 17 20 1 34 17 41 1 35 18 21 2 36 18 42 1 37 19 22 1 38 20 23 2 39 20 43 1 40 21 23 1 41 21 44 1 42 22 24 2 43 22 25 1 44 23 45 1 45 24 26 1 46 24 46 1 47 25 27 2 48 25 47 1 49 26 28 2 50 26 48 1 51 27 28 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1