@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446303 57 61 1 SMALL USER_CHARGES @ATOM 1 F1 13.3485 -14.7796 3.1037 F 1 noname -0.2430 2 C1 12.0184 -15.0085 2.8467 C.3 1 noname 0.1391 3 C2 11.8534 -15.7375 1.5008 C.3 1 noname 0.0980 4 C3 11.2654 -13.6675 2.8158 C.3 1 noname 0.0292 5 O1 12.4804 -17.0214 1.6008 O.3 1 noname -0.2598 6 C4 10.3523 -15.8864 1.1868 C.3 1 noname -0.0107 7 N1 9.8383 -13.8864 2.5358 N.3 1 noname -0.3136 8 C5 12.5573 -17.8314 0.5089 C.2 1 noname 0.0400 9 C6 9.6623 -14.5154 1.2198 C.3 1 noname -0.0021 10 C7 11.8623 -19.0553 0.5100 C.2 1 noname 0.0295 11 C8 13.3283 -17.4713 -0.6120 C.2 1 noname -0.0178 12 N2 11.1002 -19.4073 1.5740 N.2 1 noname -0.2197 13 C9 11.9362 -19.9223 -0.6059 C.2 1 noname 0.0234 14 C10 13.4032 -18.3292 -1.7239 C.2 1 noname -0.0462 15 C11 10.3851 -20.5562 1.6660 C.2 1 noname 0.0111 16 C12 11.2182 -21.1312 -0.5538 C.2 1 noname -0.0326 17 C13 12.7111 -19.5532 -1.7228 C.2 1 noname -0.0453 18 C14 9.6161 -20.8002 2.8350 C.2 1 noname -0.0584 19 C15 10.4451 -21.4522 0.5750 C.2 1 noname -0.0119 20 N3 9.4641 -20.0221 3.9341 N.3 1 noname -0.1051 21 C16 8.8381 -21.9361 3.0781 C.2 1 noname 0.0334 22 C17 8.6350 -20.6751 4.7811 C.2 1 noname 0.0129 23 C18 9.9850 -18.8001 4.2481 C.2 1 noname -0.0634 24 N4 8.2410 -21.8491 4.2742 N.2 1 noname -0.2185 25 C19 8.2720 -20.1330 6.0211 C.2 1 noname 0.0276 26 C20 9.6529 -18.2030 5.4782 C.2 1 noname -0.0170 27 C21 8.7910 -18.8740 6.3732 C.2 1 noname 0.0526 28 O2 8.4149 -18.3709 7.5852 O.3 1 noname -0.2656 29 C22 8.8439 -17.0889 8.0543 C.3 1 noname 0.0768 30 C23 8.2178 -16.8288 9.4273 C.3 1 noname 0.0703 31 O3 8.6198 -15.5448 9.8973 O.3 1 noname -0.3821 32 C24 8.1267 -15.1537 11.1754 C.3 1 noname 0.0357 33 H1 11.6074 -15.6305 3.6438 H 1 noname 0.0702 34 H2 12.3283 -15.1434 0.7178 H 1 noname 0.0640 35 H3 11.6953 -13.0184 2.0508 H 1 noname 0.0458 36 H4 11.3614 -13.1804 3.7858 H 1 noname 0.0458 37 H5 9.8903 -16.5414 1.9268 H 1 noname 0.0307 38 H6 10.2253 -16.3234 0.1969 H 1 noname 0.0307 39 H7 9.3993 -12.9634 2.4858 H 1 noname 0.1223 40 H8 10.0812 -13.8754 0.4409 H 1 noname 0.0428 41 H9 8.5972 -14.6493 1.0299 H 1 noname 0.0428 42 H10 13.8352 -16.5862 -0.6179 H 1 noname 0.0650 43 H11 13.9622 -18.0622 -2.5349 H 1 noname 0.0623 44 H12 11.2501 -21.7822 -1.3398 H 1 noname 0.0630 45 H13 12.7741 -20.1672 -2.5368 H 1 noname 0.0629 46 H14 9.9320 -22.3341 0.5861 H 1 noname 0.0646 47 H15 8.7300 -22.7271 2.4432 H 1 noname 0.0861 48 H16 10.6080 -18.3030 3.6142 H 1 noname 0.0797 49 H17 7.6459 -20.6370 6.6502 H 1 noname 0.0687 50 H18 10.0379 -17.2880 5.7132 H 1 noname 0.0663 51 H19 9.9308 -17.0659 8.1483 H 1 noname 0.0596 52 H20 8.5198 -16.3079 7.3633 H 1 noname 0.0596 53 H21 7.1308 -16.8658 9.3383 H 1 noname 0.0590 54 H22 8.5488 -17.5988 10.1253 H 1 noname 0.0590 55 H23 8.4997 -14.1577 11.4135 H 1 noname 0.0529 56 H24 7.0367 -15.1347 11.1634 H 1 noname 0.0529 57 H25 8.4707 -15.8567 11.9354 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 33 1 5 3 5 1 6 3 6 1 7 3 34 1 8 4 7 1 9 4 35 1 10 4 36 1 11 5 8 1 12 6 9 1 13 6 37 1 14 6 38 1 15 7 9 1 16 7 39 1 17 8 10 1 18 8 11 2 19 9 40 1 20 9 41 1 21 10 12 2 22 10 13 1 23 11 14 1 24 11 42 1 25 12 15 1 26 13 16 2 27 13 17 1 28 14 17 2 29 14 43 1 30 15 18 1 31 15 19 2 32 16 19 1 33 16 44 1 34 17 45 1 35 18 20 1 36 18 21 2 37 19 46 1 38 20 22 1 39 20 23 1 40 21 24 1 41 21 47 1 42 22 25 1 43 22 24 2 44 23 26 2 45 23 48 1 46 25 27 2 47 25 49 1 48 26 27 1 49 26 50 1 50 27 28 1 51 28 29 1 52 29 30 1 53 29 51 1 54 29 52 1 55 30 31 1 56 30 53 1 57 30 54 1 58 31 32 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1