@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443499 52 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.3084 -12.8889 -4.4892 Cl 1 noname -0.0591 2 C1 13.7543 -13.8139 -3.1831 C.2 1 noname 0.0479 3 C2 14.4773 -13.8708 -1.9670 C.2 1 noname 0.0524 4 C3 12.5432 -14.5329 -3.3050 C.2 1 noname 0.0195 5 O1 15.6583 -13.1957 -1.8160 O.3 1 noname -0.1896 6 C4 13.9532 -14.6748 -0.9399 C.2 1 noname 0.0608 7 N1 12.0751 -15.2868 -2.2730 N.2 1 noname -0.2147 8 C5 15.9292 -12.3666 -0.7599 C.2 1 noname 0.0198 9 N2 14.3932 -14.9538 0.2891 N.3 1 noname -0.0041 10 C6 12.7631 -15.3638 -1.1089 C.2 1 noname 0.0863 11 C7 17.2612 -12.2826 -0.3188 C.2 1 noname -0.0079 12 C8 14.9482 -11.5766 -0.1228 C.2 1 noname -0.0079 13 C9 13.5071 -15.7867 0.8691 C.2 1 noname -0.0080 14 N3 12.4951 -16.0447 0.0131 N.2 1 noname -0.1813 15 C10 17.6092 -11.4375 0.7491 C.2 1 noname -0.0056 16 C11 15.2951 -10.7305 0.9431 C.2 1 noname -0.0056 17 C12 13.6441 -16.3037 2.1682 C.2 1 noname 0.0313 18 C13 16.6321 -10.6455 1.3942 C.2 1 noname -0.0176 19 C14 12.8140 -17.1687 2.8813 C.2 1 noname 0.0389 20 C15 14.6951 -16.0407 3.0353 C.2 1 noname -0.0493 21 C16 16.9881 -9.7884 2.4603 C.2 1 noname 0.0096 22 N4 13.3690 -17.3877 4.0864 N.2 1 noname -0.3207 23 C17 11.5459 -17.7877 2.4784 C.3 1 noname 0.0458 24 N5 14.4770 -16.7216 4.1704 N.3 1 noname -0.0282 25 O2 18.0321 -10.0013 3.1193 O.2 1 noname -0.2964 26 N6 16.2220 -8.7193 2.7823 N.3 1 noname -0.0760 27 C18 15.3170 -16.7356 5.3114 C.3 1 noname -0.0372 28 C19 16.5450 -7.8312 3.8404 C.3 1 noname 0.0143 29 C20 15.4809 -6.7732 4.1534 C.3 1 noname -0.0372 30 C21 16.4209 -8.3642 5.2725 C.3 1 noname -0.0372 31 C22 15.4789 -7.2082 5.6215 C.3 1 noname -0.0503 32 H1 12.0051 -14.4948 -4.1730 H 1 noname 0.0857 33 H2 15.2092 -14.6177 0.6911 H 1 noname 0.1545 34 H3 17.9822 -12.8406 -0.7768 H 1 noname 0.0650 35 H4 13.9791 -11.6136 -0.4378 H 1 noname 0.0650 36 H5 18.5842 -11.3985 1.0502 H 1 noname 0.0631 37 H6 14.5620 -10.1755 1.3872 H 1 noname 0.0631 38 H7 15.4981 -15.4386 2.8443 H 1 noname 0.0816 39 H8 11.2479 -17.4887 1.4764 H 1 noname 0.0296 40 H9 11.6549 -18.8717 2.5044 H 1 noname 0.0296 41 H10 10.7669 -17.4927 3.1804 H 1 noname 0.0296 42 H11 15.4219 -8.5483 2.2633 H 1 noname 0.1316 43 H12 16.2000 -16.1135 5.1595 H 1 noname 0.0453 44 H13 14.7620 -16.3595 6.1725 H 1 noname 0.0453 45 H14 15.6340 -17.7596 5.5115 H 1 noname 0.0453 46 H15 17.5180 -7.3862 3.6254 H 1 noname 0.0469 47 H16 14.5229 -6.9182 3.6524 H 1 noname 0.0282 48 H17 15.7869 -5.7401 3.9795 H 1 noname 0.0282 49 H18 15.9619 -9.3502 5.3535 H 1 noname 0.0282 50 H19 17.3539 -8.3912 5.8365 H 1 noname 0.0282 51 H20 14.5068 -7.5031 6.0176 H 1 noname 0.0268 52 H21 15.9068 -6.4751 6.3066 H 1 noname 0.0268 @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 32 1 8 5 8 1 9 6 9 1 10 6 10 2 11 7 10 1 12 8 11 2 13 8 12 1 14 9 13 1 15 9 33 1 16 10 14 1 17 11 15 1 18 11 34 1 19 12 16 2 20 12 35 1 21 13 17 1 22 13 14 2 23 15 18 2 24 15 36 1 25 16 18 1 26 16 37 1 27 17 19 1 28 17 20 2 29 18 21 1 30 19 22 2 31 19 23 1 32 20 24 1 33 20 38 1 34 21 25 2 35 21 26 1 36 22 24 1 37 23 39 1 38 23 40 1 39 23 41 1 40 24 27 1 41 26 28 1 42 26 42 1 43 27 43 1 44 27 44 1 45 27 45 1 46 28 29 1 47 28 30 1 48 28 46 1 49 29 31 1 50 29 47 1 51 29 48 1 52 30 31 1 53 30 49 1 54 30 50 1 55 31 51 1 56 31 52 1 @SUBSTRUCTURE 1 noname 1