@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444100 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 32.3164 -3.2611 5.9991 O.2 1 noname -0.2931 2 C1 31.6194 -2.2801 6.3522 C.2 1 noname 0.0258 3 N1 31.9984 -1.5740 7.4432 N.3 1 noname -0.0737 4 C2 30.4574 -1.9380 5.6212 C.2 1 noname 0.0383 5 C3 33.1423 -1.8760 8.2302 C.3 1 noname 0.0087 6 C4 29.9204 -0.6190 5.6373 C.2 1 noname 0.0574 7 C5 29.8033 -2.9340 4.8513 C.2 1 noname 0.0453 8 C6 33.3763 -0.7149 9.2083 C.3 1 noname -0.0496 9 C7 32.9473 -3.1799 9.0223 C.3 1 noname -0.0496 10 O2 30.5073 0.3750 6.3443 O.3 1 noname -0.2756 11 C8 28.7563 -0.2999 4.9073 C.2 1 noname 0.0483 12 C9 28.6473 -2.5969 4.1323 C.2 1 noname 0.0526 13 C10 28.1363 -1.3108 4.1614 C.2 1 noname 0.0668 14 N2 27.8633 -3.3479 3.3504 N.2 1 noname -0.1777 15 O3 27.0313 -1.2778 3.3914 O.3 1 noname -0.3381 16 C11 26.8773 -2.5378 2.9014 C.2 1 noname 0.1231 17 C12 25.8322 -2.9538 2.0435 C.2 1 noname 0.0080 18 C13 24.8132 -2.0827 1.5985 C.2 1 noname 0.0684 19 C14 25.7762 -4.2927 1.5975 C.2 1 noname 0.0166 20 N3 23.8392 -2.5436 0.7806 N.2 1 noname -0.2529 21 N4 24.7362 -0.7867 1.9416 N.3 1 noname -0.1095 22 C15 24.7521 -4.7627 0.7436 C.2 1 noname -0.0273 23 C16 23.7761 -3.8246 0.3487 C.2 1 noname 0.0296 24 C17 24.7041 -6.1146 0.3087 C.2 1 noname 0.0130 25 C18 25.5771 -7.1545 0.6157 C.2 1 noname 0.0297 26 C19 23.7681 -6.7205 -0.5232 C.2 1 noname -0.0662 27 N5 25.1720 -8.2794 0.0047 N.2 1 noname -0.2932 28 N6 24.0970 -8.0164 -0.6701 N.3 1 noname -0.0213 29 C20 23.3940 -8.9854 -1.4401 C.3 1 noname -0.0220 30 C21 21.9560 -9.1784 -0.9260 C.3 1 noname -0.0199 31 C22 23.3609 -8.6034 -2.9320 C.3 1 noname -0.0199 32 C23 21.2249 -10.2123 -1.7950 C.3 1 noname -0.0030 33 C24 22.5769 -9.6613 -3.7229 C.3 1 noname -0.0030 34 N7 21.2069 -9.7783 -3.1999 N.3 1 noname -0.3165 35 H1 31.4684 -0.7990 7.6852 H 1 noname 0.1316 36 H2 34.0203 -1.9689 7.5893 H 1 noname 0.0463 37 H3 30.1583 -3.8909 4.8153 H 1 noname 0.0655 38 H4 34.2612 -0.9178 9.8123 H 1 noname 0.0246 39 H5 33.5312 0.2080 8.6493 H 1 noname 0.0246 40 H6 32.5132 -0.5988 9.8643 H 1 noname 0.0246 41 H7 33.8172 -3.3568 9.6553 H 1 noname 0.0246 42 H8 32.0572 -3.1048 9.6473 H 1 noname 0.0246 43 H9 32.8342 -4.0198 8.3373 H 1 noname 0.0246 44 H10 30.0663 1.2480 6.2704 H 1 noname 0.2182 45 H11 28.3713 0.6450 4.9184 H 1 noname 0.0678 46 H12 26.5021 -4.9416 1.9056 H 1 noname 0.0638 47 H13 24.0081 -0.2457 1.6016 H 1 noname 0.1258 48 H14 25.4001 -0.3917 2.5266 H 1 noname 0.1258 49 H15 23.0080 -4.0935 -0.2672 H 1 noname 0.0846 50 H16 26.4010 -7.0865 1.2127 H 1 noname 0.0863 51 H17 22.9621 -6.2665 -0.9541 H 1 noname 0.0816 52 H18 23.9139 -9.9413 -1.3500 H 1 noname 0.0527 53 H19 21.4139 -8.2323 -0.9700 H 1 noname 0.0299 54 H20 21.9819 -9.5263 0.1069 H 1 noname 0.0299 55 H21 22.8759 -7.6343 -3.0569 H 1 noname 0.0299 56 H22 24.3809 -8.5463 -3.3149 H 1 noname 0.0299 57 H23 21.7229 -11.1803 -1.7109 H 1 noname 0.0428 58 H24 20.1989 -10.3133 -1.4419 H 1 noname 0.0428 59 H25 22.5329 -9.3623 -4.7699 H 1 noname 0.0428 60 H26 23.0849 -10.6243 -3.6519 H 1 noname 0.0428 61 H27 20.7449 -10.5162 -3.7349 H 1 noname 0.1222 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 36 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 37 1 15 8 38 1 16 8 39 1 17 8 40 1 18 9 41 1 19 9 42 1 20 9 43 1 21 10 44 1 22 11 13 2 23 11 45 1 24 12 14 1 25 12 13 1 26 13 15 1 27 14 16 2 28 15 16 1 29 16 17 1 30 17 18 2 31 17 19 1 32 18 20 1 33 18 21 1 34 19 22 2 35 19 46 1 36 20 23 2 37 21 47 1 38 21 48 1 39 22 24 1 40 22 23 1 41 23 49 1 42 24 25 1 43 24 26 2 44 25 27 2 45 25 50 1 46 26 28 1 47 26 51 1 48 27 28 1 49 28 29 1 50 29 30 1 51 29 31 1 52 29 52 1 53 30 32 1 54 30 53 1 55 30 54 1 56 31 33 1 57 31 55 1 58 31 56 1 59 32 34 1 60 32 57 1 61 32 58 1 62 33 34 1 63 33 59 1 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1