@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443176 44 48 1 SMALL USER_CHARGES @ATOM 1 S1 29.5778 -14.5342 2.6806 S.3 1 noname -0.1493 2 C1 28.2478 -13.6082 2.0517 C.2 1 noname 0.1125 3 C2 29.9608 -14.9021 1.0368 C.2 1 noname 0.0499 4 N1 28.1258 -13.5941 0.7138 N.2 1 noname -0.1899 5 N2 27.3598 -12.9321 2.8087 N.3 1 noname -0.0921 6 C3 29.0848 -14.3181 0.1259 C.2 1 noname 0.0405 7 C4 31.0277 -15.7010 0.5968 C.2 1 noname 0.0130 8 C5 27.3728 -12.8711 4.1577 C.2 1 noname 0.1408 9 C6 29.2537 -14.5170 -1.2499 C.2 1 noname -0.0007 10 C7 31.2316 -15.9260 -0.7910 C.2 1 noname -0.0148 11 O1 28.2337 -13.4410 4.8637 O.2 1 noname -0.2727 12 C8 26.3258 -12.1021 4.8297 C.3 1 noname 0.0406 13 C9 30.3226 -15.3169 -1.6968 C.2 1 noname -0.0174 14 C10 32.3006 -16.7319 -1.2909 C.2 1 noname 0.0152 15 C11 25.4288 -12.7980 5.8637 C.3 1 noname -0.0043 16 C12 24.8408 -12.3220 4.5308 C.3 1 noname -0.0339 17 N3 32.4315 -16.8949 -2.6388 N.2 1 noname -0.2474 18 C13 33.2505 -17.3868 -0.4719 C.2 1 noname -0.0190 19 C14 25.0477 -12.1550 7.1267 C.2 1 noname -0.0532 20 C15 33.3974 -17.6338 -3.2387 C.2 1 noname -0.0016 21 C16 34.2664 -18.1628 -1.0538 C.2 1 noname -0.0398 22 C17 23.6968 -12.1149 7.5217 C.2 1 noname -0.0561 23 C18 26.0326 -11.5859 7.9567 C.2 1 noname -0.0561 24 C19 34.3463 -18.2927 -2.4467 C.2 1 noname -0.0323 25 C20 23.3327 -11.5029 8.7337 C.2 1 noname -0.0603 26 C21 25.6686 -10.9729 9.1677 C.2 1 noname -0.0603 27 C22 24.3186 -10.9299 9.5557 C.2 1 noname -0.0615 28 H1 26.6548 -12.4551 2.3468 H 1 noname 0.1394 29 H2 31.6436 -16.1090 1.2988 H 1 noname 0.0645 30 H3 28.6117 -14.0890 -1.9178 H 1 noname 0.0646 31 H4 26.7017 -11.0981 5.0267 H 1 noname 0.0404 32 H5 30.4295 -15.4519 -2.7037 H 1 noname 0.0630 33 H6 25.5107 -13.8729 6.0347 H 1 noname 0.0360 34 H7 24.1698 -11.4630 4.4919 H 1 noname 0.0281 35 H8 24.5268 -13.0540 3.7859 H 1 noname 0.0281 36 H9 33.2184 -17.3118 0.5440 H 1 noname 0.0645 37 H10 33.4304 -17.7077 -4.2546 H 1 noname 0.0839 38 H11 34.9483 -18.6347 -0.4598 H 1 noname 0.0623 39 H12 22.9777 -12.5308 6.9288 H 1 noname 0.0625 40 H13 27.0146 -11.6159 7.6798 H 1 noname 0.0625 41 H14 35.0812 -18.8546 -2.8756 H 1 noname 0.0638 42 H15 22.3527 -11.4749 9.0168 H 1 noname 0.0622 43 H16 26.3845 -10.5579 9.7647 H 1 noname 0.0622 44 H17 24.0536 -10.4849 10.4357 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 28 1 10 6 9 1 11 7 10 2 12 7 29 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 30 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 31 1 22 13 32 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 33 1 28 16 34 1 29 16 35 1 30 17 20 1 31 18 21 2 32 18 36 1 33 19 22 2 34 19 23 1 35 20 24 2 36 20 37 1 37 21 24 1 38 21 38 1 39 22 25 1 40 22 39 1 41 23 26 2 42 23 40 1 43 24 41 1 44 25 27 2 45 25 42 1 46 26 27 1 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1