@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445949 54 56 1 SMALL USER_CHARGES @ATOM 1 Br1 5.4739 -3.0875 0.6169 Br 1 noname -0.0431 2 C1 6.2208 -4.8056 0.6250 C.2 1 noname 0.1065 3 C2 7.6408 -4.8955 0.6751 C.2 1 noname 0.0965 4 C3 5.4617 -5.9946 0.5091 C.2 1 noname 0.0307 5 O1 8.3658 -3.8774 0.7802 O.2 1 noname -0.2739 6 N1 8.2278 -6.1365 0.6012 N.3 1 noname 0.0761 7 N2 4.0786 -6.0456 0.5131 N.3 1 noname 0.0496 8 C4 6.2007 -7.2086 0.4641 C.2 1 noname 0.0478 9 N3 7.5137 -7.1955 0.5122 N.2 1 noname -0.2539 10 C5 9.6488 -6.3075 0.6452 C.3 1 noname 0.0537 11 N4 3.3365 -5.1485 1.0892 N.2 1 noname -0.2139 12 C6 3.2315 -6.9896 0.0291 C.2 1 noname 0.0230 13 C7 10.3159 -5.8114 -0.5767 C.2 1 noname -0.0792 14 N5 2.0773 -5.4364 1.0502 N.2 1 noname -0.1374 15 C8 1.9484 -6.5995 0.4052 C.2 1 noname 0.0847 16 C9 3.5264 -8.1436 -0.8417 C.3 1 noname 0.0375 17 C10 11.2629 -4.7713 -0.5097 C.2 1 noname -0.0559 18 C11 10.0098 -6.3804 -1.8297 C.2 1 noname -0.0559 19 C12 0.7183 -7.2395 0.1693 C.2 1 noname 0.1454 20 C13 11.8929 -4.3052 -1.6757 C.2 1 noname -0.0666 21 C14 10.6388 -5.9133 -2.9958 C.2 1 noname -0.0666 22 O2 0.6632 -8.3366 -0.4297 O.2 1 noname -0.2825 23 C15 -0.5358 -6.6384 0.6363 C.3 1 noname 0.0008 24 C16 11.5848 -4.8731 -2.9297 C.2 1 noname -0.0349 25 N6 12.1588 -4.4641 -4.0877 N.3 1 noname -0.1447 26 C17 13.1218 -3.4249 -4.1937 C.3 1 noname 0.0128 27 C18 13.5488 -3.2569 -5.6607 C.3 1 noname 0.0105 28 N7 12.3947 -3.1098 -6.5747 N.3 1 noname -0.3080 29 C19 11.6776 -1.8427 -6.3357 C.3 1 noname -0.0136 30 C20 12.8656 -3.1448 -7.9708 C.3 1 noname -0.0136 31 H1 5.7307 -8.1116 0.4442 H 1 noname 0.0874 32 H2 9.8908 -7.3675 0.7503 H 1 noname 0.0507 33 H3 10.0358 -5.7974 1.5303 H 1 noname 0.0507 34 H4 2.7873 -8.2015 -1.6407 H 1 noname 0.0294 35 H5 4.5004 -8.0426 -1.3147 H 1 noname 0.0294 36 H6 3.4924 -9.0626 -0.2566 H 1 noname 0.0294 37 H7 11.4928 -4.3472 0.3903 H 1 noname 0.0626 38 H8 9.3257 -7.1344 -1.8927 H 1 noname 0.0626 39 H9 12.5739 -3.5491 -1.6046 H 1 noname 0.0639 40 H10 10.4037 -6.3343 -3.8947 H 1 noname 0.0639 41 H11 -1.3778 -7.2754 0.3624 H 1 noname 0.0314 42 H12 -0.5118 -6.5304 1.7215 H 1 noname 0.0314 43 H13 -0.6678 -5.6583 0.1784 H 1 noname 0.0314 44 H14 11.8837 -4.9010 -4.9097 H 1 noname 0.1281 45 H15 14.0038 -3.6749 -3.6016 H 1 noname 0.0445 46 H16 12.7047 -2.4858 -3.8256 H 1 noname 0.0445 47 H17 14.1147 -4.1469 -5.9447 H 1 noname 0.0443 48 H18 14.2068 -2.3898 -5.7427 H 1 noname 0.0443 49 H19 10.8745 -1.7296 -7.0657 H 1 noname 0.0394 50 H20 11.2335 -1.8466 -5.3406 H 1 noname 0.0394 51 H21 12.3596 -0.9946 -6.4226 H 1 noname 0.0394 52 H22 12.0165 -3.0567 -8.6498 H 1 noname 0.0394 53 H23 13.5616 -2.3256 -8.1598 H 1 noname 0.0394 54 H24 13.3676 -4.0938 -8.1667 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 9 2 13 8 31 1 14 10 13 1 15 10 32 1 16 10 33 1 17 11 14 2 18 12 15 2 19 12 16 1 20 13 17 2 21 13 18 1 22 14 15 1 23 15 19 1 24 16 34 1 25 16 35 1 26 16 36 1 27 17 20 1 28 17 37 1 29 18 21 2 30 18 38 1 31 19 22 2 32 19 23 1 33 20 24 2 34 20 39 1 35 21 24 1 36 21 40 1 37 23 41 1 38 23 42 1 39 23 43 1 40 24 25 1 41 25 26 1 42 25 44 1 43 26 27 1 44 26 45 1 45 26 46 1 46 27 28 1 47 27 47 1 48 27 48 1 49 28 29 1 50 28 30 1 51 29 49 1 52 29 50 1 53 29 51 1 54 30 52 1 55 30 53 1 56 30 54 1 @SUBSTRUCTURE 1 noname 1