@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448090 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 9.5038 -19.3393 1.1513 S 1 noname -0.0952 2 O1 9.6518 -17.7573 1.1864 O.2 1 noname -0.1950 3 O2 10.7548 -20.3223 1.1314 O.2 1 noname -0.1950 4 N1 8.6728 -19.5543 -0.3006 N.3 1 noname 0.0956 5 C1 8.4378 -19.7533 2.4624 C.2 1 noname 0.0194 6 C2 8.1347 -20.7223 -0.7225 C.2 1 noname 0.0403 7 C3 8.8047 -20.7363 3.4015 C.2 1 noname 0.0129 8 C4 7.1877 -19.1172 2.5755 C.2 1 noname 0.0129 9 C5 7.3417 -20.7262 -1.8845 C.2 1 noname 0.0657 10 C6 8.3207 -21.9403 -0.0425 C.2 1 noname -0.0058 11 C7 7.9247 -21.0872 4.4395 C.2 1 noname -0.0361 12 C8 6.3086 -19.4642 3.6156 C.2 1 noname -0.0361 13 O3 7.1496 -19.5631 -2.5685 O.3 1 noname -0.2402 14 N2 6.7756 -21.8872 -2.2995 N.2 1 noname -0.2234 15 C9 7.7137 -23.1422 -0.4754 C.2 1 noname -0.0193 16 C10 6.6756 -20.4502 4.5466 C.2 1 noname -0.0298 17 C11 6.3465 -19.5591 -3.7505 C.3 1 noname 0.0441 18 C12 6.9316 -23.0652 -1.6484 C.2 1 noname 0.0008 19 C13 7.8756 -24.3642 0.2456 C.2 1 noname -0.0193 20 C14 8.0275 -24.3662 1.6536 C.2 1 noname 0.0163 21 C15 7.8836 -25.6152 -0.4193 C.2 1 noname -0.0101 22 C16 8.1875 -25.5672 2.3747 C.2 1 noname 0.0360 23 C17 8.0405 -26.8172 0.2896 C.2 1 noname 0.0020 24 C18 8.3445 -25.6231 3.7828 C.2 1 noname 0.1136 25 C19 8.1934 -26.7992 1.6857 C.2 1 noname 0.0479 26 O4 8.3464 -24.5551 4.4418 O.2 1 noname -0.2690 27 N3 8.4934 -26.8451 4.4099 N.3 1 noname -0.1067 28 N4 8.3414 -27.9381 2.3478 N.2 1 noname -0.2053 29 C20 8.4894 -27.9991 3.6539 C.2 1 noname -0.0199 30 C21 8.6454 -26.9131 5.7650 C.2 1 noname -0.0156 31 N5 8.6323 -29.2251 4.1879 N.3 1 noname -0.1109 32 C22 9.9273 -26.8090 6.3430 C.2 1 noname -0.0260 33 C23 7.5223 -27.0920 6.5980 C.2 1 noname -0.0260 34 C24 10.0833 -26.8860 7.7371 C.2 1 noname -0.0514 35 C25 7.6792 -27.1690 7.9931 C.2 1 noname -0.0514 36 C26 8.9602 -27.0659 8.5622 C.2 1 noname -0.0544 37 H1 8.5377 -18.7702 -0.8555 H 1 noname 0.1507 38 H2 9.7077 -21.2052 3.3225 H 1 noname 0.0639 39 H3 6.9186 -18.4042 1.8965 H 1 noname 0.0639 40 H4 8.9157 -21.9532 0.7835 H 1 noname 0.0648 41 H5 8.1906 -21.8062 5.1126 H 1 noname 0.0623 42 H6 5.4016 -19.0011 3.6926 H 1 noname 0.0623 43 H7 6.0365 -20.7051 5.2996 H 1 noname 0.0622 44 H8 6.3115 -18.5460 -4.1514 H 1 noname 0.0535 45 H9 6.7775 -20.2230 -4.5014 H 1 noname 0.0535 46 H10 5.3304 -19.8830 -3.5174 H 1 noname 0.0535 47 H11 6.4575 -23.8902 -2.0154 H 1 noname 0.0846 48 H12 8.0115 -23.4841 2.1697 H 1 noname 0.0638 49 H13 7.7875 -25.6632 -1.4343 H 1 noname 0.0629 50 H14 8.0455 -27.7052 -0.2142 H 1 noname 0.0645 51 H15 8.6243 -30.0051 3.6129 H 1 noname 0.1268 52 H16 8.7453 -29.3280 5.1460 H 1 noname 0.1268 53 H17 10.7463 -26.6770 5.7491 H 1 noname 0.0639 54 H18 6.5892 -27.1669 6.1900 H 1 noname 0.0639 55 H19 11.0133 -26.8089 8.1512 H 1 noname 0.0623 56 H20 6.8642 -27.2989 8.5922 H 1 noname 0.0623 57 H21 9.0741 -27.1219 9.5753 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 37 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 38 1 13 8 12 2 14 8 39 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 40 1 19 11 16 2 20 11 41 1 21 12 16 1 22 12 42 1 23 13 17 1 24 14 18 2 25 15 19 1 26 15 18 1 27 16 43 1 28 17 44 1 29 17 45 1 30 17 46 1 31 18 47 1 32 19 20 2 33 19 21 1 34 20 22 1 35 20 48 1 36 21 23 2 37 21 49 1 38 22 24 1 39 22 25 2 40 23 25 1 41 23 50 1 42 24 26 2 43 24 27 1 44 25 28 1 45 27 29 1 46 27 30 1 47 28 29 2 48 29 31 1 49 30 32 2 50 30 33 1 51 31 51 1 52 31 52 1 53 32 34 1 54 32 53 1 55 33 35 2 56 33 54 1 57 34 36 2 58 34 55 1 59 35 36 1 60 35 56 1 61 36 57 1 @SUBSTRUCTURE 1 noname 1