@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4040 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 2.1275 -0.2657 1.5953 S.3 1 noname -0.0525 2 S2 2.3494 -0.0476 3.6394 S.3 1 noname -0.0525 3 C1 0.5504 0.4003 1.3214 C.2 1 noname -0.0247 4 C2 3.1794 1.4693 3.7615 C.2 1 noname -0.0247 5 N1 -0.5936 -0.2496 1.6155 N.3 1 noname 0.0091 6 C3 0.2683 1.6653 0.7915 C.2 1 noname 0.0268 7 N2 4.4974 1.6074 3.5175 N.3 1 noname 0.0091 8 C4 2.6103 2.7014 4.0985 C.2 1 noname 0.0268 9 C5 -1.6306 0.5394 1.2715 C.2 1 noname -0.0324 10 C6 -0.6776 -1.5465 2.1975 C.3 1 noname -0.0510 11 C7 -1.1257 1.7344 0.7516 C.2 1 noname 0.0032 12 C8 1.1963 2.6684 0.4246 C.2 1 noname 0.1000 13 C9 4.8313 2.9015 3.7046 C.2 1 noname -0.0324 14 C10 5.3284 0.5184 3.1246 C.3 1 noname -0.0510 15 C11 3.6773 3.6025 4.0716 C.2 1 noname 0.0032 16 C12 1.2482 2.9735 4.3646 C.2 1 noname 0.1000 17 C13 -3.0197 0.3284 1.3785 C.2 1 noname 0.0198 18 C14 -1.9967 2.7554 0.3226 C.2 1 noname -0.0376 19 O1 0.7722 3.7505 -0.0433 O.2 1 noname -0.2738 20 N3 2.5322 2.4735 0.5946 N.3 1 noname -0.1377 21 C15 6.0653 3.5736 3.5726 C.2 1 noname 0.0198 22 C16 3.7242 4.9886 4.3187 C.2 1 noname -0.0376 23 O2 0.9032 4.1435 4.6516 O.2 1 noname -0.2738 24 N4 0.3172 1.9825 4.2966 N.3 1 noname -0.1377 25 O3 -3.5378 -0.8084 1.8936 O.3 1 noname -0.2773 26 C17 -3.8938 1.3445 0.9466 C.2 1 noname -0.0142 27 C18 -3.3858 2.5505 0.4217 C.2 1 noname -0.0408 28 C19 3.5342 3.3625 0.3667 C.2 1 noname -0.0222 29 O4 7.1982 2.9356 3.2087 O.3 1 noname -0.2773 30 C20 6.1142 4.9597 3.8207 C.2 1 noname -0.0142 31 C21 4.9521 5.6627 4.1917 C.2 1 noname -0.0408 32 C22 -1.0308 2.0986 4.4427 C.2 1 noname -0.0222 33 C23 4.7781 2.8416 -0.0432 C.2 1 noname -0.0361 34 C24 3.4181 4.7506 0.5977 C.2 1 noname -0.0361 35 C25 -1.7709 3.2207 4.0097 C.2 1 noname -0.0361 36 C26 -1.7219 0.9926 4.9757 C.2 1 noname -0.0361 37 C27 5.8781 3.6926 -0.2451 C.2 1 noname -0.0544 38 C28 4.5160 5.6037 0.3928 C.2 1 noname -0.0544 39 C29 -3.1710 3.2438 4.1318 C.2 1 noname -0.0544 40 C30 -3.1220 1.0117 5.0948 C.2 1 noname -0.0544 41 C31 5.7460 5.0747 -0.0310 C.2 1 noname -0.0620 42 C32 -3.8471 2.1398 4.6759 C.2 1 noname -0.0620 43 H1 -1.2217 -2.2145 1.5276 H 1 noname 0.0436 44 H2 -1.2017 -1.4854 3.1516 H 1 noname 0.0436 45 H3 0.3112 -1.9705 2.3756 H 1 noname 0.0436 46 H4 4.9673 0.1105 2.1796 H 1 noname 0.0436 47 H5 5.2913 -0.2624 3.8856 H 1 noname 0.0436 48 H6 6.3653 0.8175 2.9926 H 1 noname 0.0436 49 H7 -1.6398 3.6335 -0.0512 H 1 noname 0.0629 50 H8 2.8071 1.6005 0.9047 H 1 noname 0.1374 51 H9 2.8861 5.5067 4.5827 H 1 noname 0.0629 52 H10 0.6471 1.0885 4.1357 H 1 noname 0.1374 53 H11 -2.8749 -1.4624 2.1917 H 1 noname 0.2182 54 H12 -4.9029 1.2105 1.0187 H 1 noname 0.0650 55 H13 -4.0299 3.2806 0.1168 H 1 noname 0.0623 56 H14 7.9881 3.5117 3.1428 H 1 noname 0.2182 57 H15 6.9972 5.4617 3.7258 H 1 noname 0.0650 58 H16 5.0000 6.6668 4.3638 H 1 noname 0.0623 59 H17 4.8870 1.8376 -0.1912 H 1 noname 0.0639 60 H18 2.5380 5.1457 0.9308 H 1 noname 0.0639 61 H19 -1.2970 4.0198 3.5868 H 1 noname 0.0639 62 H20 -1.2059 0.1627 5.2718 H 1 noname 0.0639 63 H21 6.7740 3.3057 -0.5430 H 1 noname 0.0623 64 H22 4.4230 6.6048 0.5639 H 1 noname 0.0623 65 H23 -3.6970 4.0588 3.8149 H 1 noname 0.0623 66 H24 -3.6130 0.2048 5.4799 H 1 noname 0.0623 67 H25 6.5450 5.6928 -0.1749 H 1 noname 0.0622 68 H26 -4.8641 2.1519 4.7559 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 1 33 17 26 2 34 18 27 2 35 18 49 1 36 20 28 1 37 20 50 1 38 21 29 1 39 21 30 2 40 22 31 2 41 22 51 1 42 24 32 1 43 24 52 1 44 25 53 1 45 26 27 1 46 26 54 1 47 27 55 1 48 28 33 2 49 28 34 1 50 29 56 1 51 30 31 1 52 30 57 1 53 31 58 1 54 32 35 2 55 32 36 1 56 33 37 1 57 33 59 1 58 34 38 2 59 34 60 1 60 35 39 1 61 35 61 1 62 36 40 2 63 36 62 1 64 37 41 2 65 37 63 1 66 38 41 1 67 38 64 1 68 39 42 2 69 39 65 1 70 40 42 1 71 40 66 1 72 41 67 1 73 42 68 1 @SUBSTRUCTURE 1 noname 1