@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444384 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.8111 -6.0715 4.5946 Cl 1 noname -0.0681 2 C1 7.4780 -4.4706 5.0567 C.2 1 noname 0.0498 3 C2 6.3920 -3.7166 4.5398 C.2 1 noname 0.0370 4 C3 8.3540 -3.8786 5.9856 C.2 1 noname 0.0030 5 C4 5.4611 -4.2355 3.6159 C.2 1 noname 0.0471 6 C5 6.2250 -2.3796 4.9628 C.2 1 noname 0.0453 7 C6 8.1669 -2.5506 6.3987 C.2 1 noname 0.0197 8 O1 5.2501 -3.6005 2.5560 O.2 1 noname -0.2900 9 N1 4.8101 -5.3954 3.8979 N.3 1 noname 0.0387 10 C7 7.1009 -1.7776 5.8917 C.2 1 noname 0.0126 11 C8 3.8931 -6.0333 3.1210 C.2 1 noname 0.0192 12 C9 6.9149 -0.4626 6.2927 C.2 1 noname 0.0880 13 C10 3.8600 -7.4512 3.1510 C.2 1 noname 0.1042 14 C11 2.9431 -5.3693 2.3271 C.2 1 noname 0.0189 15 O2 7.6418 0.0413 7.1397 O.2 1 noname -0.2585 16 O3 5.9349 0.2723 5.7558 O.3 1 noname -0.2099 17 O4 4.6649 -8.0941 3.8590 O.2 1 noname -0.2702 18 N2 2.9500 -8.1391 2.4051 N.3 1 noname -0.1041 19 C12 2.0081 -6.1031 1.5622 C.2 1 noname 0.0284 20 C13 5.7549 1.6323 6.1538 C.3 1 noname 0.0457 21 C14 2.0340 -7.5120 1.6182 C.2 1 noname 0.0700 22 C15 1.0361 -5.5101 0.7413 C.2 1 noname 0.0386 23 N3 1.1490 -8.2389 0.8963 N.2 1 noname -0.1687 24 N4 0.1781 -6.2920 0.0424 N.2 1 noname -0.1954 25 C16 0.2211 -7.6469 0.1074 C.2 1 noname 0.1237 26 O5 -0.6399 -8.4308 -0.5934 O.3 1 noname -0.2091 27 C17 -1.6298 -7.8248 -1.4283 C.3 1 noname 0.0456 28 H1 9.1408 -4.4065 6.3676 H 1 noname 0.0638 29 H2 5.4470 -1.8306 4.5888 H 1 noname 0.0639 30 H3 8.8188 -2.1466 7.0727 H 1 noname 0.0631 31 H4 5.0700 -5.8503 4.7139 H 1 noname 0.1376 32 H5 2.9220 -4.3483 2.3041 H 1 noname 0.0649 33 H6 2.9549 -9.1070 2.4402 H 1 noname 0.1390 34 H7 4.9139 2.0563 5.6059 H 1 noname 0.0536 35 H8 5.5458 1.6843 7.2238 H 1 noname 0.0536 36 H9 6.6537 2.2083 5.9319 H 1 noname 0.0536 37 H10 0.9691 -4.4941 0.6644 H 1 noname 0.0848 38 H11 -1.1519 -7.2218 -2.2022 H 1 noname 0.0536 39 H12 -2.2908 -7.1948 -0.8323 H 1 noname 0.0536 40 H13 -2.2198 -8.6077 -1.9032 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 28 1 8 5 8 2 9 5 9 1 10 6 10 2 11 6 29 1 12 7 10 1 13 7 30 1 14 9 11 1 15 9 31 1 16 10 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 32 1 25 16 20 1 26 18 21 1 27 18 33 1 28 19 22 1 29 19 21 2 30 20 34 1 31 20 35 1 32 20 36 1 33 21 23 1 34 22 24 2 35 22 37 1 36 23 25 2 37 24 25 1 38 25 26 1 39 26 27 1 40 27 38 1 41 27 39 1 42 27 40 1 @SUBSTRUCTURE 1 noname 1