@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445152 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.5009 -1.0713 8.5027 S.3 1 noname -0.1313 2 C1 3.9509 -1.5092 7.6577 C.2 1 noname 0.1164 3 C2 1.6378 -1.8112 7.1997 C.2 1 noname 0.0981 4 N1 3.7598 -2.1532 6.4967 N.2 1 noname -0.1714 5 N2 5.2029 -1.2542 8.0908 N.3 1 noname -0.0936 6 C3 2.4628 -2.3392 6.2117 C.2 1 noname 0.0847 7 C4 5.5189 -0.6221 9.2428 C.2 1 noname 0.1372 8 C5 2.0167 -2.9872 5.0477 C.2 1 noname 0.1218 9 O1 4.6558 -0.1921 10.0409 O.2 1 noname -0.2752 10 C6 6.9319 -0.4371 9.5699 C.3 1 noname 0.0099 11 O2 0.7886 -3.1281 4.8367 O.2 1 noname -0.2648 12 N3 2.9377 -3.4331 4.1577 N.3 1 noname -0.1312 13 C7 2.6277 -4.0481 2.9937 C.2 1 noname -0.0323 14 C8 2.3746 -3.3021 1.8208 C.2 1 noname -0.0096 15 C9 2.5706 -5.4541 2.9558 C.2 1 noname -0.0391 16 N4 2.4476 -1.9440 1.8148 N.3 1 noname -0.1276 17 C10 2.0506 -3.9750 0.6257 C.2 1 noname -0.0610 18 C11 2.2506 -6.1181 1.7598 C.2 1 noname -0.0847 19 C12 1.2695 -1.1439 1.7078 C.3 1 noname 0.0031 20 C13 3.7076 -1.2739 1.8488 C.3 1 noname 0.0031 21 C14 1.9875 -5.3780 0.5958 C.2 1 noname -0.0641 22 C15 1.2235 -0.1168 2.8509 C.3 1 noname -0.0400 23 C16 3.7336 -0.2548 2.9989 C.3 1 noname -0.0400 24 C17 2.5285 0.6921 2.8949 C.3 1 noname -0.0508 25 H1 0.6188 -1.8502 7.1627 H 1 noname 0.0765 26 H2 5.9349 -1.5532 7.5308 H 1 noname 0.1394 27 H3 7.0308 0.0789 10.5260 H 1 noname 0.0324 28 H4 7.4208 -1.4090 9.6370 H 1 noname 0.0324 29 H5 7.4118 0.1559 8.7919 H 1 noname 0.0324 30 H6 3.8747 -3.2961 4.3678 H 1 noname 0.1375 31 H7 2.7586 -5.9971 3.7998 H 1 noname 0.0639 32 H8 1.8645 -3.4430 -0.2251 H 1 noname 0.0639 33 H9 2.2085 -7.1371 1.7378 H 1 noname 0.0623 34 H10 1.2885 -0.6108 0.7558 H 1 noname 0.0434 35 H11 0.3625 -1.7519 1.7468 H 1 noname 0.0434 36 H12 4.5356 -1.9749 1.9798 H 1 noname 0.0434 37 H13 3.8495 -0.7438 0.9068 H 1 noname 0.0434 38 H14 1.7524 -5.8600 -0.2731 H 1 noname 0.0623 39 H15 1.0864 -0.6358 3.7999 H 1 noname 0.0280 40 H16 0.3824 0.5601 2.6949 H 1 noname 0.0280 41 H17 4.6555 0.3251 2.9480 H 1 noname 0.0280 42 H18 3.6995 -0.7808 3.9530 H 1 noname 0.0280 43 H19 2.5144 1.3592 3.7580 H 1 noname 0.0267 44 H20 2.6144 1.2882 1.9849 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 25 1 7 4 6 1 8 5 7 1 9 5 26 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 11 2 14 8 12 1 15 10 27 1 16 10 28 1 17 10 29 1 18 12 13 1 19 12 30 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 31 1 26 16 19 1 27 16 20 1 28 17 21 2 29 17 32 1 30 18 21 1 31 18 33 1 32 19 22 1 33 19 34 1 34 19 35 1 35 20 23 1 36 20 36 1 37 20 37 1 38 21 38 1 39 22 24 1 40 22 39 1 41 22 40 1 42 23 24 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1