@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442759 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 12.1247 -11.1474 5.2091 O.2 1 noname -0.2821 2 C1 12.7996 -11.1634 4.1542 C.2 1 noname 0.0565 3 N1 13.2206 -12.3343 3.6313 N.3 1 noname -0.0638 4 C2 13.1286 -9.9694 3.4993 C.2 1 noname 0.1116 5 C3 12.9246 -13.6072 4.1933 C.3 1 noname 0.0168 6 N2 13.8645 -9.8733 2.3804 N.2 1 noname -0.1089 7 C4 12.7576 -8.6844 3.8653 C.2 1 noname 0.0848 8 C5 11.4316 -13.9602 4.0573 C.3 1 noname -0.0244 9 C6 13.7535 -14.6791 3.4663 C.3 1 noname -0.0244 10 O2 13.9665 -8.6163 2.0404 O.3 1 noname -0.2854 11 C7 13.2985 -7.8244 2.9154 C.2 1 noname 0.1207 12 C8 11.0455 -14.1221 2.5784 C.3 1 noname -0.0006 13 C9 13.2934 -14.8321 2.0084 C.3 1 noname -0.0006 14 C10 13.2154 -6.4074 2.8334 C.2 1 noname 0.0196 15 N3 11.8615 -15.1830 1.9565 N.3 1 noname -0.3061 16 C11 14.1054 -5.7033 1.9795 C.2 1 noname 0.0513 17 C12 12.2674 -5.6543 3.5745 C.2 1 noname 0.0479 18 C13 11.4454 -15.3760 0.5576 C.3 1 noname -0.0133 19 O3 15.0343 -6.3582 1.2196 O.3 1 noname -0.2006 20 C14 14.0403 -4.3013 1.8726 C.2 1 noname -0.0013 21 O4 11.3614 -6.2373 4.3935 O.3 1 noname -0.2766 22 C15 12.2144 -4.2533 3.4645 C.2 1 noname -0.0040 23 C16 16.3802 -6.3492 1.4776 C.2 1 noname -0.0290 24 C17 13.1003 -3.5753 2.6166 C.2 1 noname 0.0298 25 C18 16.9611 -5.9032 2.6856 C.2 1 noname -0.0258 26 C19 17.2192 -6.8441 0.4627 C.2 1 noname -0.0258 27 O5 13.0503 -2.2303 2.5107 O.3 1 noname -0.2815 28 C20 18.3540 -5.9391 2.8626 C.2 1 noname -0.0550 29 C21 18.6131 -6.8791 0.6387 C.2 1 noname -0.0550 30 C22 19.1920 -6.4230 1.8387 C.2 1 noname -0.0391 31 N4 20.5419 -6.4450 2.0047 N.3 1 noname -0.1416 32 C23 21.2449 -7.6869 1.9598 C.3 1 noname -0.0087 33 C24 21.2479 -5.2230 2.2188 C.3 1 noname -0.0087 34 H1 13.7655 -12.3003 2.8293 H 1 noname 0.1317 35 H2 13.2025 -13.6122 5.2493 H 1 noname 0.0470 36 H3 12.2015 -8.4323 4.6824 H 1 noname 0.0676 37 H4 11.2385 -14.9001 4.5764 H 1 noname 0.0295 38 H5 10.8175 -13.1821 4.5094 H 1 noname 0.0295 39 H6 13.6295 -15.6340 3.9784 H 1 noname 0.0295 40 H7 14.8084 -14.4041 3.4884 H 1 noname 0.0295 41 H8 9.9905 -14.3940 2.5245 H 1 noname 0.0431 42 H9 11.1915 -13.1741 2.0575 H 1 noname 0.0431 43 H10 13.4744 -13.9011 1.4685 H 1 noname 0.0431 44 H11 13.8794 -15.6270 1.5435 H 1 noname 0.0431 45 H12 11.5824 -14.4550 -0.0123 H 1 noname 0.0394 46 H13 10.3944 -15.6649 0.5226 H 1 noname 0.0394 47 H14 12.0394 -16.1699 0.1036 H 1 noname 0.0394 48 H15 14.6822 -3.8083 1.2516 H 1 noname 0.0678 49 H16 10.7454 -5.6163 4.8365 H 1 noname 0.2182 50 H17 11.5243 -3.7273 4.0006 H 1 noname 0.0677 51 H18 16.3721 -5.5532 3.4416 H 1 noname 0.0650 52 H19 16.8131 -7.1791 -0.4112 H 1 noname 0.0650 53 H20 12.3642 -1.8012 3.0627 H 1 noname 0.2181 54 H21 18.7580 -5.6141 3.7416 H 1 noname 0.0640 55 H22 19.2050 -7.2350 -0.1121 H 1 noname 0.0640 56 H23 22.3108 -7.5419 2.1388 H 1 noname 0.0398 57 H24 20.8558 -8.3588 2.7258 H 1 noname 0.0398 58 H25 21.1228 -8.1528 0.9808 H 1 noname 0.0398 59 H26 22.3218 -5.3970 2.2888 H 1 noname 0.0398 60 H27 21.0638 -4.5400 1.3869 H 1 noname 0.0398 61 H28 20.9159 -4.7530 3.1458 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 35 1 11 6 10 1 12 7 11 2 13 7 36 1 14 8 12 1 15 8 37 1 16 8 38 1 17 9 13 1 18 9 39 1 19 9 40 1 20 10 11 1 21 11 14 1 22 12 15 1 23 12 41 1 24 12 42 1 25 13 15 1 26 13 43 1 27 13 44 1 28 14 16 2 29 14 17 1 30 15 18 1 31 16 19 1 32 16 20 1 33 17 21 1 34 17 22 2 35 18 45 1 36 18 46 1 37 18 47 1 38 19 23 1 39 20 24 2 40 20 48 1 41 21 49 1 42 22 24 1 43 22 50 1 44 23 25 2 45 23 26 1 46 24 27 1 47 25 28 1 48 25 51 1 49 26 29 2 50 26 52 1 51 27 53 1 52 28 30 2 53 28 54 1 54 29 30 1 55 29 55 1 56 30 31 1 57 31 32 1 58 31 33 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 @SUBSTRUCTURE 1 noname 1