@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4087 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.8473 -2.4861 -4.3536 Cl 1 noname -0.0728 2 C1 10.6013 -2.5321 -3.2006 C.2 1 noname 0.0204 3 C2 9.2443 -2.2590 -3.5075 C.2 1 noname 0.0184 4 C3 10.9593 -2.8620 -1.8776 C.2 1 noname -0.0108 5 Cl2 8.7023 -1.8550 -5.0654 Cl 1 noname -0.0732 6 C4 8.2784 -2.3180 -2.4845 C.2 1 noname -0.0171 7 C5 9.9913 -2.9319 -0.8566 C.2 1 noname -0.0367 8 C6 8.6493 -2.6469 -1.1706 C.2 1 noname -0.0413 9 C7 10.3942 -3.2769 0.5273 C.3 1 noname 0.0363 10 N1 11.0572 -4.5658 0.6174 N.3 1 noname -0.1270 11 C8 12.4290 -4.5777 0.7704 C.2 1 noname 0.0917 12 C9 10.3482 -5.7647 0.5554 C.2 1 noname -0.0092 13 O1 13.0590 -3.4937 0.8245 O.2 1 noname -0.2751 14 C10 13.1570 -5.7896 0.8474 C.2 1 noname -0.0022 15 C11 11.0311 -7.0166 0.6215 C.2 1 noname -0.0173 16 C12 8.9372 -5.7736 0.4355 C.2 1 noname 0.0067 17 C13 12.4590 -7.0245 0.7675 C.2 1 noname 0.0049 18 C14 14.5628 -5.7746 0.9985 C.2 1 noname 0.0284 19 C15 10.2720 -8.2135 0.5455 C.2 1 noname -0.0007 20 C16 8.2042 -6.9655 0.3675 C.2 1 noname 0.0331 21 C17 13.2209 -8.2204 0.8435 C.2 1 noname 0.0043 22 C18 15.2888 -6.9705 1.0725 C.2 1 noname 0.0380 23 C19 8.8771 -8.1934 0.4196 C.2 1 noname 0.0273 24 O2 6.8572 -6.8975 0.2546 O.3 1 noname -0.2749 25 C20 14.6158 -8.1974 0.9936 C.2 1 noname 0.0469 26 O3 16.6307 -6.9395 1.2206 O.3 1 noname -0.2748 27 O4 8.2110 -9.3693 0.3576 O.3 1 noname -0.2761 28 O5 15.3147 -9.3533 1.0646 O.3 1 noname -0.2731 29 H1 11.9352 -3.0559 -1.6476 H 1 noname 0.0642 30 H2 7.2964 -2.1209 -2.6845 H 1 noname 0.0638 31 H3 7.9353 -2.6808 -0.4426 H 1 noname 0.0626 32 H4 9.5352 -3.2608 1.2003 H 1 noname 0.0490 33 H5 11.0391 -2.4658 0.8724 H 1 noname 0.0490 34 H6 8.4142 -4.9016 0.4015 H 1 noname 0.0668 35 H7 15.0688 -4.8886 1.0576 H 1 noname 0.0659 36 H8 10.7220 -9.1264 0.5836 H 1 noname 0.0658 37 H9 12.7728 -9.1334 0.7905 H 1 noname 0.0657 38 H10 6.3952 -7.7574 0.2126 H 1 noname 0.2183 39 H11 17.0426 -7.8294 1.2646 H 1 noname 0.2183 40 H12 7.2400 -9.2983 0.2747 H 1 noname 0.2183 41 H13 14.7687 -10.1652 0.9996 H 1 noname 0.2183 @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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 16 1 22 14 17 2 23 14 18 1 24 15 19 1 25 15 17 1 26 16 20 2 27 16 34 1 28 17 21 1 29 18 22 2 30 18 35 1 31 19 23 2 32 19 36 1 33 20 24 1 34 20 23 1 35 21 25 2 36 21 37 1 37 22 26 1 38 22 25 1 39 23 27 1 40 24 38 1 41 25 28 1 42 26 39 1 43 27 40 1 44 28 41 1 @SUBSTRUCTURE 1 noname 1