@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440137 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.2606 -8.3725 -3.6955 Cl 1 noname -0.0822 2 C1 15.5535 -9.6105 -2.7855 C.2 1 noname 0.0014 3 C2 16.3605 -10.4995 -2.0524 C.2 1 noname -0.0176 4 C3 14.1544 -9.7524 -2.7494 C.2 1 noname -0.0176 5 C4 15.7704 -11.5265 -1.2953 C.2 1 noname -0.0175 6 C5 13.5684 -10.7794 -1.9904 C.2 1 noname -0.0175 7 C6 14.3674 -11.6934 -1.2683 C.2 1 noname -0.0239 8 C7 13.8053 -12.7184 -0.4712 C.2 1 noname 0.0650 9 N1 14.3093 -13.0364 0.7357 N.2 1 noname -0.2860 10 C8 12.7043 -13.5544 -0.6892 C.2 1 noname 0.0559 11 N2 13.6153 -13.9723 1.3088 N.3 1 noname 0.0099 12 C9 11.8752 -13.7103 -1.8221 C.2 1 noname 0.0628 13 C10 12.6122 -14.3093 0.4748 C.2 1 noname -0.0148 14 C11 13.9012 -14.4993 2.5448 C.2 1 noname -0.0150 15 O1 12.1222 -13.0753 -2.8731 O.2 1 noname -0.2863 16 N3 10.8352 -14.5843 -1.7761 N.3 1 noname 0.0534 17 C12 13.1132 -15.5143 3.1399 C.2 1 noname -0.0456 18 C13 15.0222 -14.0272 3.2669 C.2 1 noname -0.0456 19 C14 9.9701 -14.8742 -2.7761 C.2 1 noname 0.0249 20 C15 13.4341 -16.0362 4.4050 C.2 1 noname -0.0592 21 C16 15.3472 -14.5462 4.5320 C.2 1 noname -0.0592 22 S1 8.7381 -16.0352 -2.4110 S.2 1 noname -0.1033 23 N4 10.0390 -14.3122 -4.0061 N.3 1 noname -0.1705 24 C17 14.5521 -15.5521 5.1020 C.2 1 noname -0.0806 25 C18 9.1790 -14.6162 -5.0001 C.2 1 noname -0.0346 26 C19 7.9739 -13.9031 -5.1390 C.2 1 noname -0.0283 27 C20 9.4960 -15.6311 -5.9210 C.2 1 noname -0.0283 28 C21 7.0869 -14.2131 -6.1840 C.2 1 noname -0.0235 29 C22 8.6069 -15.9391 -6.9640 C.2 1 noname -0.0235 30 C23 7.3968 -15.2361 -7.1050 C.2 1 noname -0.0026 31 O2 6.5848 -15.5940 -8.1439 O.3 1 noname -0.2781 32 C24 5.3277 -14.9590 -8.3909 C.3 1 noname 0.0423 33 H1 17.3774 -10.4044 -2.0614 H 1 noname 0.0638 34 H2 13.5544 -9.1074 -3.2674 H 1 noname 0.0638 35 H3 16.3744 -12.1584 -0.7663 H 1 noname 0.0630 36 H4 12.5503 -10.8444 -1.9583 H 1 noname 0.0630 37 H5 11.9122 -15.0323 0.6468 H 1 noname 0.0822 38 H6 10.6941 -15.0543 -0.9411 H 1 noname 0.1393 39 H7 12.2951 -15.8842 2.6559 H 1 noname 0.0643 40 H8 15.6142 -13.2962 2.8699 H 1 noname 0.0643 41 H9 12.8541 -16.7682 4.8170 H 1 noname 0.0623 42 H10 16.1602 -14.1921 5.0360 H 1 noname 0.0623 43 H11 10.7430 -13.6692 -4.1850 H 1 noname 0.1360 44 H12 14.7851 -15.9311 6.0201 H 1 noname 0.0622 45 H13 7.7389 -13.1601 -4.4790 H 1 noname 0.0640 46 H14 10.3710 -16.1501 -5.8310 H 1 noname 0.0640 47 H15 6.2158 -13.6890 -6.2689 H 1 noname 0.0650 48 H16 8.8418 -16.6801 -7.6250 H 1 noname 0.0650 49 H17 4.8687 -15.4170 -9.2669 H 1 noname 0.0535 50 H18 4.6627 -15.0889 -7.5359 H 1 noname 0.0535 51 H19 5.4737 -13.8949 -8.5849 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 2 7 4 34 1 8 5 7 2 9 5 35 1 10 6 7 1 11 6 36 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 1 17 10 13 2 18 11 14 1 19 11 13 1 20 12 15 2 21 12 16 1 22 13 37 1 23 14 17 2 24 14 18 1 25 16 19 1 26 16 38 1 27 17 20 1 28 17 39 1 29 18 21 2 30 18 40 1 31 19 22 2 32 19 23 1 33 20 24 2 34 20 41 1 35 21 24 1 36 21 42 1 37 23 25 1 38 23 43 1 39 24 44 1 40 25 26 2 41 25 27 1 42 26 28 1 43 26 45 1 44 27 29 2 45 27 46 1 46 28 30 2 47 28 47 1 48 29 30 1 49 29 48 1 50 30 31 1 51 31 32 1 52 32 49 1 53 32 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1