@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443953 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 40.4738 -4.7303 -0.9805 S 1 noname -0.0613 2 O1 41.5758 -5.5593 -0.1894 O.2 1 noname -0.1932 3 O2 40.3458 -3.1463 -0.9504 O.2 1 noname -0.1932 4 N1 38.9488 -5.3963 -0.7144 N.3 1 noname 0.0110 5 C1 40.7688 -5.1083 -2.7134 C.3 1 noname 0.0604 6 C2 37.7837 -4.7333 -1.1844 C.3 1 noname 0.0294 7 C3 38.7977 -6.6703 -0.1054 C.3 1 noname 0.0294 8 C4 37.0117 -5.6662 -2.1344 C.3 1 noname 0.0173 9 C5 38.0287 -7.6002 -1.0583 C.3 1 noname 0.0173 10 N2 36.8436 -6.9362 -1.5023 N.3 1 noname -0.1357 11 C6 35.6075 -7.4321 -1.2382 C.2 1 noname -0.0434 12 C7 35.1785 -7.5671 0.0948 C.2 1 noname -0.0377 13 C8 34.7385 -7.7971 -2.2841 C.2 1 noname -0.0764 14 C9 33.8835 -8.0381 0.3938 C.2 1 noname -0.0008 15 C10 33.4454 -8.2650 -1.9961 C.2 1 noname -0.0475 16 O3 33.4274 -8.1860 1.6759 O.3 1 noname -0.2731 17 C11 33.0044 -8.3640 -0.6630 C.2 1 noname -0.0331 18 C12 34.1483 -7.7130 2.8150 C.3 1 noname 0.0424 19 N3 31.7203 -8.7460 -0.4360 N.3 1 noname 0.0341 20 C13 30.8053 -7.9700 0.1960 C.2 1 noname 0.0833 21 N4 31.1292 -6.7369 0.6690 N.2 1 noname -0.2216 22 N5 29.5302 -8.4209 0.3521 N.2 1 noname -0.2566 23 C14 30.2122 -5.9628 1.2911 C.2 1 noname 0.0816 24 C15 28.5651 -7.6848 0.9651 C.2 1 noname 0.0165 25 N6 30.3391 -4.7288 1.8282 N.3 1 noname 0.0017 26 C16 28.9111 -6.4168 1.4472 C.2 1 noname -0.0211 27 C17 31.4950 -3.9847 1.8632 C.2 1 noname 0.0346 28 C18 29.1180 -4.3907 2.3142 C.2 1 noname -0.0908 29 C19 28.2050 -5.4197 2.0963 C.2 1 noname -0.0269 30 N7 32.6460 -4.5027 1.3503 N.2 1 noname -0.2545 31 C20 31.5610 -2.6856 2.4173 C.2 1 noname -0.0230 32 C21 33.8400 -3.8616 1.3343 C.2 1 noname -0.0056 33 C22 32.7790 -1.9856 2.4153 C.2 1 noname -0.0431 34 C23 33.9319 -2.5715 1.8713 C.2 1 noname -0.0547 35 H1 40.0248 -4.5992 -3.3264 H 1 noname 0.0440 36 H2 41.7658 -4.7682 -2.9924 H 1 noname 0.0440 37 H3 40.6927 -6.1843 -2.8664 H 1 noname 0.0440 38 H4 37.1487 -4.4812 -0.3353 H 1 noname 0.0458 39 H5 38.0517 -3.8172 -1.7113 H 1 noname 0.0458 40 H6 38.2347 -6.5572 0.8216 H 1 noname 0.0458 41 H7 39.7677 -7.1102 0.1226 H 1 noname 0.0458 42 H8 37.5876 -5.7972 -3.0513 H 1 noname 0.0448 43 H9 36.0546 -5.2022 -2.3833 H 1 noname 0.0448 44 H10 38.6556 -7.8212 -1.9223 H 1 noname 0.0448 45 H11 37.8066 -8.5372 -0.5413 H 1 noname 0.0448 46 H12 35.8125 -7.3091 0.8488 H 1 noname 0.0667 47 H13 35.0424 -7.7100 -3.2541 H 1 noname 0.0639 48 H14 32.8173 -8.5110 -2.7620 H 1 noname 0.0640 49 H15 33.5553 -7.9079 3.7081 H 1 noname 0.0535 50 H16 35.1023 -8.2339 2.9030 H 1 noname 0.0535 51 H17 34.3203 -6.6379 2.7330 H 1 noname 0.0535 52 H18 31.4223 -9.5950 -0.7959 H 1 noname 0.1374 53 H19 27.6171 -8.0478 1.0672 H 1 noname 0.0848 54 H20 28.8860 -3.5136 2.7823 H 1 noname 0.0796 55 H21 27.2200 -5.4327 2.3603 H 1 noname 0.0644 56 H22 30.7349 -2.2436 2.8194 H 1 noname 0.0659 57 H23 34.6619 -4.3175 0.9353 H 1 noname 0.0839 58 H24 32.8259 -1.0466 2.8114 H 1 noname 0.0624 59 H25 34.8199 -2.0684 1.8674 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 35 1 8 5 36 1 9 5 37 1 10 6 8 1 11 6 38 1 12 6 39 1 13 7 9 1 14 7 40 1 15 7 41 1 16 8 10 1 17 8 42 1 18 8 43 1 19 9 10 1 20 9 44 1 21 9 45 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 46 1 27 13 15 2 28 13 47 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 48 1 33 16 18 1 34 17 19 1 35 18 49 1 36 18 50 1 37 18 51 1 38 19 20 1 39 19 52 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 53 1 48 25 27 1 49 25 28 1 50 26 29 1 51 27 30 2 52 27 31 1 53 28 29 2 54 28 54 1 55 29 55 1 56 30 32 1 57 31 33 2 58 31 56 1 59 32 34 2 60 32 57 1 61 33 34 1 62 33 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1