@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444367 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.2907 -0.4385 0.7017 Cl 1 noname -0.0717 2 C1 22.7196 -1.3525 0.6617 C.2 1 noname 0.0246 3 C2 22.7036 -2.7545 0.4697 C.2 1 noname 0.0239 4 C3 23.9446 -0.6774 0.8148 C.2 1 noname -0.0073 5 N1 21.5085 -3.3964 0.3348 N.3 1 noname -0.1269 6 C4 23.9306 -3.4574 0.4718 C.2 1 noname 0.0154 7 C5 25.1536 -1.3873 0.7858 C.2 1 noname -0.0097 8 C6 21.2095 -4.4234 -0.5131 C.2 1 noname 0.1234 9 C7 25.1646 -2.7864 0.6178 C.2 1 noname -0.0026 10 O1 22.1045 -4.8824 -1.2621 O.2 1 noname -0.2701 11 C8 19.8994 -4.9714 -0.5871 C.2 1 noname 0.1147 12 C9 26.3856 -3.4934 0.5859 C.2 1 noname 0.0138 13 C10 18.8104 -4.4903 0.2039 C.2 1 noname 0.1282 14 C11 19.6224 -6.0334 -1.4691 C.2 1 noname 0.0444 15 O2 27.4266 -2.9253 0.1799 O.2 1 noname -0.2958 16 N2 26.4455 -4.7934 0.9640 N.3 1 noname -0.0727 17 O3 18.9333 -3.5553 1.0250 O.2 1 noname -0.2690 18 N3 17.5693 -5.0403 0.0919 N.3 1 noname -0.1036 19 C12 18.3273 -6.5923 -1.5610 C.2 1 noname 0.0279 20 C13 27.6345 -5.5813 0.9450 C.3 1 noname 0.0407 21 C14 17.2993 -6.0663 -0.7550 C.2 1 noname 0.0704 22 C15 17.9922 -7.6553 -2.4150 C.2 1 noname 0.0389 23 C16 27.8805 -6.1333 2.2980 C.2 1 noname -0.0472 24 C17 27.4985 -6.7003 -0.1109 C.3 1 noname -0.0207 25 N4 16.0492 -6.5813 -0.8199 N.2 1 noname -0.1689 26 N5 16.7242 -8.1313 -2.4340 N.2 1 noname -0.1957 27 C18 26.9425 -6.9883 2.9161 C.2 1 noname -0.0522 28 C19 29.0655 -5.8093 2.9941 C.2 1 noname -0.0522 29 C20 27.2494 -6.1393 -1.5219 C.3 1 noname -0.0058 30 C21 15.7471 -7.6092 -1.6489 C.2 1 noname 0.1242 31 C22 27.1854 -7.5132 4.1972 C.2 1 noname -0.0592 32 C23 29.3085 -6.3302 4.2761 C.2 1 noname -0.0592 33 N6 28.3044 -5.1992 -1.9018 N.3 1 noname -0.3303 34 O4 14.4740 -8.0852 -1.6608 O.3 1 noname -0.2091 35 C24 28.3694 -7.1852 4.8772 C.2 1 noname -0.0613 36 C25 14.1440 -9.2112 -2.4748 C.3 1 noname 0.0456 37 H1 23.9656 0.3356 0.9458 H 1 noname 0.0639 38 H2 20.7755 -3.0394 0.8588 H 1 noname 0.1375 39 H3 23.9185 -4.4714 0.3578 H 1 noname 0.0648 40 H4 26.0306 -0.8733 0.8958 H 1 noname 0.0631 41 H5 20.3663 -6.4143 -2.0570 H 1 noname 0.0640 42 H6 25.6265 -5.2183 1.2580 H 1 noname 0.1320 43 H7 16.8522 -4.6873 0.6400 H 1 noname 0.1390 44 H8 28.4925 -4.9713 0.6520 H 1 noname 0.0520 45 H9 18.6972 -8.0763 -3.0220 H 1 noname 0.0848 46 H10 28.4175 -7.2873 -0.1309 H 1 noname 0.0299 47 H11 26.6674 -7.3593 0.1440 H 1 noname 0.0299 48 H12 26.0774 -7.2302 2.4332 H 1 noname 0.0626 49 H13 29.7545 -5.1902 2.5671 H 1 noname 0.0626 50 H14 27.2344 -6.9642 -2.2338 H 1 noname 0.0426 51 H15 26.2853 -5.6302 -1.5518 H 1 noname 0.0426 52 H16 26.5024 -8.1332 4.6332 H 1 noname 0.0622 53 H17 30.1684 -6.0892 4.7702 H 1 noname 0.0622 54 H18 28.0753 -4.8592 -2.8378 H 1 noname 0.1184 55 H19 28.2233 -4.3961 -1.2708 H 1 noname 0.1184 56 H20 28.5474 -7.5661 5.8073 H 1 noname 0.0622 57 H21 13.0879 -9.4452 -2.3427 H 1 noname 0.0536 58 H22 14.3289 -8.9852 -3.5258 H 1 noname 0.0536 59 H23 14.7389 -10.0772 -2.1778 H 1 noname 0.0536 @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 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 9 1 13 7 40 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 41 1 25 16 20 1 26 16 42 1 27 18 21 1 28 18 43 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 44 1 34 21 25 1 35 22 26 2 36 22 45 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 46 1 41 24 47 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 48 1 46 28 32 2 47 28 49 1 48 29 33 1 49 29 50 1 50 29 51 1 51 30 34 1 52 31 35 2 53 31 52 1 54 32 35 1 55 32 53 1 56 33 54 1 57 33 55 1 58 34 36 1 59 35 56 1 60 36 57 1 61 36 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1