@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4038 74 79 1 SMALL USER_CHARGES @ATOM 1 S1 2.2180 -0.0886 1.5079 S.3 1 noname -0.0524 2 S2 2.8479 -0.5985 -0.4000 S.3 1 noname -0.0524 3 C1 0.5829 0.4014 1.1989 C.2 1 noname -0.0241 4 C2 1.6939 -1.8235 -0.8189 C.2 1 noname -0.0241 5 N1 -0.4871 -0.3375 1.5570 N.3 1 noname 0.0093 6 C3 0.1758 1.5114 0.4480 C.2 1 noname 0.0274 7 N2 0.7748 -1.6545 -1.7899 N.3 1 noname 0.0093 8 C4 1.4908 -3.0404 -0.1579 C.2 1 noname 0.0274 9 C5 -1.5912 0.2345 1.0410 C.2 1 noname -0.0312 10 C6 -0.4461 -1.5404 2.3190 C.3 1 noname -0.0510 11 C7 -1.2121 1.3875 0.3500 C.2 1 noname 0.0036 12 C8 0.9968 2.5195 -0.1089 C.2 1 noname 0.1001 13 C9 -0.0781 -2.6994 -1.7518 C.2 1 noname -0.0312 14 C10 0.7628 -0.5254 -2.6598 C.3 1 noname -0.0510 15 C11 0.3577 -3.5884 -0.7638 C.2 1 noname 0.0036 16 C12 2.2548 -3.5784 0.9021 C.2 1 noname 0.1001 17 C13 -2.9392 -0.1754 1.1031 C.2 1 noname 0.0212 18 C14 -2.1752 2.1806 -0.3018 C.2 1 noname -0.0371 19 O1 0.4707 3.4196 -0.8039 O.2 1 noname -0.2738 20 N3 2.3427 2.5086 0.0911 N.3 1 noname -0.1377 21 C15 -1.2562 -2.9653 -2.4818 C.2 1 noname 0.0212 22 C16 -0.3392 -4.7843 -0.5088 C.2 1 noname -0.0371 23 O2 1.9128 -4.6713 1.4111 O.2 1 noname -0.2738 24 N4 3.3637 -2.9333 1.3522 N.3 1 noname -0.1377 25 O3 -3.2443 -1.3203 1.7821 O.3 1 noname -0.2686 26 C17 -3.9033 0.6226 0.4441 C.2 1 noname -0.0129 27 C18 -3.5252 1.7886 -0.2498 C.2 1 noname -0.0404 28 C19 3.2517 3.3997 -0.3868 C.2 1 noname -0.0222 29 O4 -1.7662 -2.0873 -3.3827 O.3 1 noname -0.2686 30 C20 -1.9532 -4.1643 -2.2337 C.2 1 noname -0.0129 31 C21 -1.4963 -5.0703 -1.2567 C.2 1 noname -0.0404 32 C22 4.1877 -3.3233 2.3602 C.2 1 noname -0.0222 33 C23 -4.5754 -1.8343 1.8692 C.3 1 noname 0.0424 34 C24 3.0116 4.7887 -0.4827 C.2 1 noname -0.0361 35 C25 4.5177 2.8997 -0.7517 C.2 1 noname -0.0361 36 C26 -2.6183 -1.0542 -2.8796 C.3 1 noname 0.0424 37 C27 5.5646 -3.0672 2.2103 C.2 1 noname -0.0361 38 C28 3.7276 -3.9182 3.5563 C.2 1 noname -0.0361 39 C29 4.0115 5.6548 -0.9577 C.2 1 noname -0.0544 40 C30 5.5186 3.7648 -1.2256 C.2 1 noname -0.0544 41 C31 6.4726 -3.4222 3.2234 C.2 1 noname -0.0544 42 C32 4.6345 -4.2732 4.5693 C.2 1 noname -0.0544 43 C33 5.2645 5.1428 -1.3316 C.2 1 noname -0.0620 44 C34 6.0075 -4.0281 4.4025 C.2 1 noname -0.0620 45 H1 -0.8422 -2.3654 1.7260 H 1 noname 0.0436 46 H2 -1.0552 -1.4244 3.2171 H 1 noname 0.0436 47 H3 0.5717 -1.7874 2.6241 H 1 noname 0.0436 48 H4 1.7447 -0.4134 -3.1227 H 1 noname 0.0436 49 H5 0.5358 0.3765 -2.0928 H 1 noname 0.0436 50 H6 0.0297 -0.6283 -3.4568 H 1 noname 0.0436 51 H7 -1.9093 3.0246 -0.8097 H 1 noname 0.0629 52 H8 2.7007 1.7656 0.5951 H 1 noname 0.1374 53 H9 -0.0253 -5.4372 0.2082 H 1 noname 0.0629 54 H10 3.6227 -2.1312 0.8772 H 1 noname 0.1374 55 H11 -4.8874 0.3566 0.4652 H 1 noname 0.0650 56 H12 -4.2343 2.3517 -0.7187 H 1 noname 0.0623 57 H13 -2.8053 -4.3722 -2.7546 H 1 noname 0.0650 58 H14 -2.0124 -5.9332 -1.0827 H 1 noname 0.0623 59 H15 -4.5594 -2.7542 2.4532 H 1 noname 0.0535 60 H16 -5.2284 -1.1142 2.3652 H 1 noname 0.0535 61 H17 -4.9614 -2.0552 0.8732 H 1 noname 0.0535 62 H18 2.1106 5.1758 -0.1997 H 1 noname 0.0639 63 H19 4.7136 1.9008 -0.6756 H 1 noname 0.0639 64 H20 -2.9403 -0.4281 -3.7116 H 1 noname 0.0535 65 H21 -3.4983 -1.4872 -2.4006 H 1 noname 0.0535 66 H22 -2.0823 -0.4341 -2.1596 H 1 noname 0.0535 67 H23 5.9126 -2.6232 1.3593 H 1 noname 0.0639 68 H24 2.7315 -4.0901 3.6953 H 1 noname 0.0639 69 H25 3.8275 6.6559 -1.0276 H 1 noname 0.0623 70 H26 6.4306 3.3928 -1.4916 H 1 noname 0.0623 71 H27 7.4686 -3.2391 3.1024 H 1 noname 0.0623 72 H28 4.2945 -4.7071 5.4294 H 1 noname 0.0623 73 H29 5.9914 5.7709 -1.6746 H 1 noname 0.0622 74 H30 6.6655 -4.2851 5.1385 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 45 1 19 10 46 1 20 10 47 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 48 1 27 14 49 1 28 14 50 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 51 1 36 20 28 1 37 20 52 1 38 21 29 1 39 21 30 2 40 22 31 2 41 22 53 1 42 24 32 1 43 24 54 1 44 25 33 1 45 26 27 1 46 26 55 1 47 27 56 1 48 28 34 2 49 28 35 1 50 29 36 1 51 30 31 1 52 30 57 1 53 31 58 1 54 32 37 2 55 32 38 1 56 33 59 1 57 33 60 1 58 33 61 1 59 34 39 1 60 34 62 1 61 35 40 2 62 35 63 1 63 36 64 1 64 36 65 1 65 36 66 1 66 37 41 1 67 37 67 1 68 38 42 2 69 38 68 1 70 39 43 2 71 39 69 1 72 40 43 1 73 40 70 1 74 41 44 2 75 41 71 1 76 42 44 1 77 42 72 1 78 43 73 1 79 44 74 1 @SUBSTRUCTURE 1 noname 1