@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443130 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 36.0872 -0.5203 -4.7766 O.2 1 noname -0.2593 2 C1 37.3182 -0.6702 -4.9546 C.2 1 noname 0.1185 3 N1 38.0902 -1.3522 -4.0715 N.3 1 noname -0.1265 4 C2 37.9002 -0.1222 -6.1026 C.2 1 noname 0.0167 5 C3 37.6101 -1.9471 -2.9514 C.2 1 noname -0.0129 6 N2 39.2012 -0.1971 -6.4415 N.2 1 noname -0.1876 7 N3 37.2291 0.5618 -7.0425 N.3 1 noname 0.0350 8 C4 37.2981 -1.2071 -1.7883 C.2 1 noname -0.0168 9 C5 37.4231 -3.3421 -2.9574 C.2 1 noname -0.0314 10 C6 39.3351 0.4528 -7.6095 C.2 1 noname 0.0621 11 C7 38.0911 0.9358 -7.9925 C.2 1 noname 0.0075 12 C8 37.5010 0.1569 -1.7213 C.2 1 noname -0.0421 13 C9 36.7690 -1.8690 -0.6623 C.2 1 noname -0.0400 14 C10 36.9000 -3.9951 -1.8283 C.2 1 noname -0.0517 15 C11 37.8051 1.6169 -9.0555 C.1 1 noname 0.0796 16 C12 36.4750 0.9840 -1.9743 C.2 1 noname -0.0648 17 C13 38.8150 0.6330 -1.3312 C.3 1 noname -0.0275 18 C14 36.5580 -3.2610 -0.6762 C.2 1 noname -0.0515 19 N4 37.5450 2.2220 -9.9964 N.1 1 noname -0.1742 20 C15 36.5569 2.4190 -1.8572 C.3 1 noname -0.0344 21 C16 39.0170 2.1410 -1.5512 C.3 1 noname -0.0489 22 C17 35.9679 -3.9290 0.4998 C.3 1 noname -0.0185 23 C18 37.7789 2.8901 -1.0541 C.3 1 noname -0.0495 24 C19 34.4348 -3.7569 0.5258 C.3 1 noname 0.0375 25 C20 33.8697 -4.3979 1.6799 C.2 1 noname 0.1349 26 O2 33.2397 -3.7559 2.5049 O.2 1 noname -0.2558 27 O3 34.0307 -5.6939 1.8679 O.3 1 noname -0.2188 28 H1 39.0332 -1.4491 -4.2744 H 1 noname 0.1375 29 H2 36.2771 0.7488 -7.0315 H 1 noname 0.1552 30 H3 37.6540 -3.8850 -3.7913 H 1 noname 0.0639 31 H4 40.2091 0.5709 -8.1254 H 1 noname 0.0868 32 H5 36.5349 -1.3340 0.1767 H 1 noname 0.0632 33 H6 36.7560 -5.0050 -1.8513 H 1 noname 0.0626 34 H7 35.6009 0.6050 -2.2562 H 1 noname 0.0578 35 H8 38.9649 0.4130 -0.2722 H 1 noname 0.0316 36 H9 39.5850 0.1110 -1.9052 H 1 noname 0.0316 37 H10 36.5929 2.8491 -2.8592 H 1 noname 0.0310 38 H11 35.6578 2.7801 -1.3552 H 1 noname 0.0310 39 H12 39.8970 2.4771 -1.0011 H 1 noname 0.0270 40 H13 39.1619 2.3421 -2.6142 H 1 noname 0.0270 41 H14 36.2008 -4.9960 0.4798 H 1 noname 0.0321 42 H15 36.3949 -3.5059 1.4118 H 1 noname 0.0321 43 H16 37.9149 3.9641 -1.1881 H 1 noname 0.0270 44 H17 37.6269 2.6781 0.0058 H 1 noname 0.0270 45 H18 34.1818 -2.6949 0.5419 H 1 noname 0.0376 46 H19 34.0007 -4.2089 -0.3681 H 1 noname 0.0376 47 H20 33.6406 -6.0198 2.7050 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 29 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 30 1 17 10 11 2 18 10 31 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 32 1 24 14 18 1 25 14 33 1 26 15 19 3 27 16 20 1 28 16 34 1 29 17 21 1 30 17 35 1 31 17 36 1 32 18 22 1 33 20 23 1 34 20 37 1 35 20 38 1 36 21 23 1 37 21 39 1 38 21 40 1 39 22 24 1 40 22 41 1 41 22 42 1 42 23 43 1 43 23 44 1 44 24 25 1 45 24 45 1 46 24 46 1 47 25 26 2 48 25 27 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1