@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439465 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 17.2176 -21.1015 4.8220 O.2 1 noname -0.2544 2 C1 17.3105 -22.2334 4.3750 C.2 1 noname 0.1370 3 O2 17.2585 -23.2524 5.2121 O.3 1 noname -0.2177 4 C2 17.4765 -22.4524 2.9631 C.3 1 noname 0.0574 5 C3 18.8034 -23.1813 2.6831 C.3 1 noname 0.0079 6 C4 16.3034 -23.2734 2.4001 C.3 1 noname -0.0381 7 N1 18.9724 -23.4193 1.2412 N.3 1 noname -0.3103 8 C5 16.5244 -23.5233 0.9012 C.3 1 noname -0.0339 9 C6 17.8813 -24.2082 0.6323 C.3 1 noname 0.0207 10 C7 17.8702 -25.6702 1.1343 C.3 1 noname -0.0215 11 C8 18.1203 -24.2282 -0.8906 C.3 1 noname -0.0215 12 C9 19.1412 -26.4192 0.6984 C.3 1 noname 0.0063 13 C10 19.3862 -25.0281 -1.2336 C.3 1 noname 0.0063 14 N2 19.2541 -26.3622 -0.7315 N.3 1 noname -0.0901 15 C11 19.2141 -27.5051 -1.5014 C.2 1 noname 0.0456 16 N3 19.2070 -28.7110 -0.8634 N.2 1 noname -0.2373 17 C12 19.1690 -27.5660 -2.9104 C.2 1 noname 0.0398 18 C13 19.1739 -29.9150 -1.4913 C.2 1 noname 0.0310 19 N4 19.1230 -26.6550 -3.8903 N.3 1 noname -0.0195 20 C14 19.1360 -28.8060 -3.5393 C.2 1 noname 0.0920 21 N5 19.1409 -29.9619 -2.8433 N.2 1 noname -0.2184 22 C15 19.0809 -27.3059 -5.0632 C.2 1 noname -0.0298 23 N6 19.0869 -28.6369 -4.8683 N.2 1 noname -0.1921 24 H1 17.1364 -22.9843 6.1461 H 1 noname 0.2213 25 H2 17.4994 -21.4873 2.4531 H 1 noname 0.0422 26 H3 19.6293 -22.5573 3.0262 H 1 noname 0.0436 27 H4 18.8374 -24.1263 3.2262 H 1 noname 0.0436 28 H5 16.2283 -24.2283 2.9232 H 1 noname 0.0276 29 H6 15.3724 -22.7223 2.5362 H 1 noname 0.0276 30 H7 19.8343 -23.9533 1.1203 H 1 noname 0.1227 31 H8 16.5003 -22.5633 0.3842 H 1 noname 0.0285 32 H9 15.7154 -24.1463 0.5182 H 1 noname 0.0285 33 H10 17.7912 -25.7052 2.2194 H 1 noname 0.0298 34 H11 17.0062 -26.1862 0.7113 H 1 noname 0.0298 35 H12 17.2662 -24.6911 -1.3885 H 1 noname 0.0298 36 H13 18.2302 -23.2071 -1.2575 H 1 noname 0.0298 37 H14 19.0771 -27.4351 1.0864 H 1 noname 0.0435 38 H15 20.0141 -25.9462 1.1504 H 1 noname 0.0435 39 H16 19.5521 -24.9771 -2.3025 H 1 noname 0.0435 40 H17 20.2462 -24.5551 -0.7575 H 1 noname 0.0435 41 H18 19.1749 -30.7770 -0.9463 H 1 noname 0.1062 42 H19 19.1119 -25.6929 -3.7832 H 1 noname 0.1539 43 H20 19.0418 -26.8539 -5.9772 H 1 noname 0.1014 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 4 5 1 6 4 6 1 7 4 25 1 8 5 7 1 9 5 26 1 10 5 27 1 11 6 8 1 12 6 28 1 13 6 29 1 14 7 9 1 15 7 30 1 16 8 9 1 17 8 31 1 18 8 32 1 19 9 10 1 20 9 11 1 21 10 12 1 22 10 33 1 23 10 34 1 24 11 13 1 25 11 35 1 26 11 36 1 27 12 14 1 28 12 37 1 29 12 38 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 15 1 34 15 16 2 35 15 17 1 36 16 18 1 37 17 19 1 38 17 20 2 39 18 21 2 40 18 41 1 41 19 22 1 42 19 42 1 43 20 23 1 44 20 21 1 45 22 23 2 46 22 43 1 @SUBSTRUCTURE 1 noname 1