@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440148 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 34.2750 -5.4458 -0.1812 S.3 1 noname -0.1922 2 C1 32.6110 -5.5008 0.3058 C.2 1 noname 0.0710 3 C2 34.2229 -3.7378 0.0848 C.2 1 noname 0.0501 4 N1 32.0960 -4.3047 0.6399 N.2 1 noname -0.2151 5 C3 31.8720 -6.7017 0.3458 C.2 1 noname -0.0073 6 C4 32.9769 -3.3028 0.5269 C.2 1 noname 0.0341 7 C5 35.3979 -2.8848 -0.1500 C.3 1 noname 0.0417 8 C6 32.4769 -7.9206 -0.0290 C.2 1 noname 0.0257 9 C7 30.5200 -6.7136 0.7589 C.2 1 noname -0.0282 10 C8 32.6329 -1.9148 0.8479 C.3 1 noname 0.0447 11 C9 36.5368 -3.2478 0.8189 C.3 1 noname -0.0512 12 C10 31.7479 -9.1235 0.0059 C.2 1 noname 0.0336 13 C11 29.7920 -7.9145 0.7949 C.2 1 noname -0.0342 14 S2 33.6428 -1.3357 2.2259 S.3 1 noname -0.0320 15 C12 37.7537 -2.3477 0.5730 C.3 1 noname -0.0650 16 F1 32.3188 -10.2414 -0.3439 F 1 noname -0.1646 17 C13 30.4049 -9.1194 0.4180 C.2 1 noname 0.0059 18 C14 33.1438 0.3072 2.4539 C.2 1 noname 0.0777 19 N2 32.1827 0.8632 1.6790 N.2 1 noname -0.2615 20 N3 33.7237 1.0522 3.4240 N.2 1 noname -0.2615 21 C15 31.7857 2.1452 1.8511 C.2 1 noname 0.0379 22 C16 33.3647 2.3392 3.6390 C.2 1 noname 0.0379 23 N4 30.8297 2.6453 1.0582 N.3 1 noname -0.1151 24 C17 32.3716 2.9353 2.8501 C.2 1 noname -0.0235 25 N5 33.9706 3.0302 4.6131 N.3 1 noname -0.1151 26 H1 35.7368 -3.0348 -1.1750 H 1 noname 0.0325 27 H2 35.1438 -1.8328 -0.0190 H 1 noname 0.0325 28 H3 33.4519 -7.9435 -0.3310 H 1 noname 0.0660 29 H4 30.0559 -5.8466 1.0369 H 1 noname 0.0630 30 H5 31.5809 -1.8537 1.1309 H 1 noname 0.0451 31 H6 32.8028 -1.2827 -0.0249 H 1 noname 0.0451 32 H7 36.2017 -3.1107 1.8489 H 1 noname 0.0267 33 H8 36.8317 -4.2877 0.6739 H 1 noname 0.0267 34 H9 28.8159 -7.9094 1.0940 H 1 noname 0.0623 35 H10 38.5496 -2.6167 1.2690 H 1 noname 0.0230 36 H11 38.1106 -2.4817 -0.4488 H 1 noname 0.0230 37 H12 37.4786 -1.3037 0.7280 H 1 noname 0.0230 38 H13 29.8719 -9.9904 0.4450 H 1 noname 0.0653 39 H14 30.5326 3.5613 1.1692 H 1 noname 0.1257 40 H15 30.4347 2.0863 0.3712 H 1 noname 0.1257 41 H16 32.0856 3.9053 2.9971 H 1 noname 0.0689 42 H17 34.6555 2.6033 5.1501 H 1 noname 0.1257 43 H18 33.7266 3.9532 4.7821 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 26 1 13 7 27 1 14 8 12 1 15 8 28 1 16 9 13 2 17 9 29 1 18 10 14 1 19 10 30 1 20 10 31 1 21 11 15 1 22 11 32 1 23 11 33 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 34 1 28 14 18 1 29 15 35 1 30 15 36 1 31 15 37 1 32 17 38 1 33 18 19 2 34 18 20 1 35 19 21 1 36 20 22 2 37 21 23 1 38 21 24 2 39 22 25 1 40 22 24 1 41 23 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1