@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447642 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 7.9777 -14.3916 2.3001 O.2 1 noname -0.2737 2 C1 6.8717 -13.8426 2.0792 C.2 1 noname 0.1051 3 N1 5.8247 -14.5655 1.5253 N.3 1 noname -0.1242 4 C2 6.7347 -12.4776 2.4222 C.2 1 noname 0.0543 5 C3 4.6028 -13.9285 1.2553 C.2 1 noname 0.0015 6 C4 6.0637 -15.9754 1.2513 C.3 1 noname 0.0225 7 C5 7.7966 -11.7366 2.9862 C.2 1 noname 0.0136 8 C6 5.5057 -11.8566 2.1842 C.2 1 noname 0.0066 9 C7 4.4237 -12.5535 1.5973 C.2 1 noname -0.0302 10 C8 3.5138 -14.5894 0.6344 C.2 1 noname -0.0224 11 C9 7.1116 -16.2133 0.1474 C.3 1 noname -0.0366 12 C10 6.5236 -16.8063 2.4723 C.3 1 noname -0.0366 13 C11 8.9405 -11.4056 2.2383 C.2 1 noname 0.0437 14 C12 7.7635 -11.2916 4.3202 C.2 1 noname 0.0437 15 C13 3.1807 -11.9175 1.3374 C.2 1 noname 0.0112 16 C14 2.3098 -13.9184 0.3955 C.2 1 noname 0.0259 17 C15 7.7845 -17.5312 0.5334 C.3 1 noname -0.0517 18 C16 7.8385 -17.4772 2.0604 C.3 1 noname -0.0517 19 N2 9.9414 -10.6866 2.7993 N.2 1 noname -0.1867 20 N3 8.7955 -10.5766 4.8292 N.2 1 noname -0.1867 21 N4 2.1867 -12.6254 0.7535 N.2 1 noname -0.2779 22 C17 2.8317 -10.5165 1.6354 C.3 1 noname 0.0360 23 N5 1.2748 -14.5374 -0.1884 N.3 1 noname -0.1187 24 C18 9.8843 -10.2666 4.0873 C.2 1 noname 0.1274 25 O2 10.8842 -9.5416 4.6553 O.3 1 noname -0.2089 26 C19 12.0251 -9.1766 3.8764 C.3 1 noname 0.0456 27 H1 5.1757 -16.4943 0.9104 H 1 noname 0.0476 28 H2 5.4096 -10.8736 2.4343 H 1 noname 0.0638 29 H3 3.5727 -15.5573 0.3334 H 1 noname 0.0673 30 H4 6.6365 -16.2923 -0.8304 H 1 noname 0.0283 31 H5 7.8595 -15.4214 0.1255 H 1 noname 0.0283 32 H6 6.6686 -16.1973 3.3643 H 1 noname 0.0283 33 H7 5.7806 -17.5752 2.6864 H 1 noname 0.0283 34 H8 9.0264 -11.7035 1.2654 H 1 noname 0.0848 35 H9 6.9635 -11.5046 4.9172 H 1 noname 0.0848 36 H10 8.7814 -17.6112 0.1015 H 1 noname 0.0267 37 H11 7.1645 -18.3702 0.2145 H 1 noname 0.0267 38 H12 7.9245 -18.4761 2.4884 H 1 noname 0.0267 39 H13 8.6824 -16.8622 2.3754 H 1 noname 0.0267 40 H14 1.9747 -10.5025 2.3094 H 1 noname 0.0296 41 H15 2.5537 -10.0185 0.7065 H 1 noname 0.0296 42 H16 3.6387 -9.9535 2.0964 H 1 noname 0.0296 43 H17 1.3478 -15.4673 -0.4544 H 1 noname 0.1257 44 H18 0.4518 -14.0504 -0.3464 H 1 noname 0.1257 45 H19 12.7150 -8.6116 4.5024 H 1 noname 0.0536 46 H20 12.5320 -10.0695 3.5065 H 1 noname 0.0536 47 H21 11.7201 -8.5545 3.0325 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 27 1 13 7 13 2 14 7 14 1 15 8 9 1 16 8 28 1 17 9 15 1 18 10 16 2 19 10 29 1 20 11 17 1 21 11 30 1 22 11 31 1 23 12 18 1 24 12 32 1 25 12 33 1 26 13 19 1 27 13 34 1 28 14 20 2 29 14 35 1 30 15 21 2 31 15 22 1 32 16 23 1 33 16 21 1 34 17 18 1 35 17 36 1 36 17 37 1 37 18 38 1 38 18 39 1 39 19 24 2 40 20 24 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 24 25 1 47 25 26 1 48 26 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1