@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447273 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 5.7720 -11.0225 4.1463 S 1 noname -0.1131 2 O1 5.3490 -12.3894 3.4514 O.2 1 noname -0.1964 3 O2 6.4370 -10.9724 5.5903 O.2 1 noname -0.1964 4 N1 6.8239 -10.2414 3.0794 N.3 1 noname 0.0113 5 C1 4.3410 -10.0404 4.1664 C.2 1 noname 0.0140 6 C2 7.7508 -9.2684 3.5475 C.3 1 noname 0.0438 7 C3 6.8039 -10.5263 1.6885 C.3 1 noname 0.0298 8 C4 3.9959 -9.2914 5.3034 C.2 1 noname 0.0643 9 C5 3.5000 -9.9764 3.0415 C.2 1 noname 0.0286 10 C6 7.6218 -7.9503 2.7505 C.3 1 noname 0.0898 11 C7 6.6088 -9.2213 0.8996 C.3 1 noname 0.0186 12 N2 2.8709 -8.5324 5.2975 N.2 1 noname -0.2459 13 C8 2.3429 -9.1813 3.0615 C.2 1 noname -0.0120 14 N3 7.5687 -8.2573 1.3486 N.3 1 noname -0.1236 15 C9 6.5188 -7.2263 3.1286 C.1 1 noname -0.0903 16 C10 2.0429 -8.4563 4.2265 C.2 1 noname 0.0503 17 C11 8.4667 -7.7252 0.4767 C.2 1 noname -0.0320 18 C12 5.5597 -6.5902 3.4506 C.1 1 noname -0.0972 19 N4 0.9519 -7.6833 4.2936 N.3 1 noname -0.1150 20 C13 9.8366 -8.0212 0.5947 C.2 1 noname -0.0614 21 C14 8.0337 -6.8762 -0.5571 C.2 1 noname -0.0614 22 C15 4.4647 -5.8662 3.8126 C.3 1 noname -0.0026 23 C16 10.7606 -7.4722 -0.3091 C.2 1 noname -0.0484 24 C17 8.9616 -6.3282 -1.4591 C.2 1 noname -0.0484 25 C18 10.3405 -6.6162 -1.3520 C.2 1 noname -0.0673 26 C19 11.3204 -6.0221 -2.3150 C.3 1 noname 0.1824 27 O3 12.6194 -6.5871 -2.1209 O.3 1 noname -0.3764 28 C20 11.4604 -4.4771 -2.1559 C.3 1 noname 0.4208 29 C21 10.9444 -6.3961 -3.7669 C.3 1 noname -0.0227 30 F1 12.4613 -4.0031 -2.9699 F 1 noname -0.1675 31 F2 10.3134 -3.8001 -2.4949 F 1 noname -0.1675 32 F3 11.7963 -4.1361 -0.8659 F 1 noname -0.1675 33 H1 7.6128 -9.0843 4.6135 H 1 noname 0.0472 34 H2 8.7578 -9.6613 3.3975 H 1 noname 0.0472 35 H3 7.7548 -10.9783 1.4035 H 1 noname 0.0458 36 H4 5.9969 -11.2173 1.4445 H 1 noname 0.0458 37 H5 4.5879 -9.3143 6.1334 H 1 noname 0.0857 38 H6 3.7329 -10.5113 2.2045 H 1 noname 0.0641 39 H7 8.4947 -7.3353 2.9846 H 1 noname 0.0625 40 H8 5.6018 -8.8423 1.0786 H 1 noname 0.0449 41 H9 6.7108 -9.4373 -0.1663 H 1 noname 0.0449 42 H10 1.7339 -9.1353 2.2446 H 1 noname 0.0656 43 H11 0.3518 -7.6182 3.5346 H 1 noname 0.1257 44 H12 0.7638 -7.1882 5.1056 H 1 noname 0.1257 45 H13 10.1626 -8.6391 1.3398 H 1 noname 0.0639 46 H14 7.0416 -6.6552 -0.6541 H 1 noname 0.0639 47 H15 4.6876 -4.8022 3.7277 H 1 noname 0.0365 48 H16 3.6317 -6.1151 3.1567 H 1 noname 0.0365 49 H17 4.1976 -6.1002 4.8437 H 1 noname 0.0365 50 H18 11.7485 -7.7011 -0.2000 H 1 noname 0.0627 51 H19 8.6225 -5.7172 -2.2010 H 1 noname 0.0627 52 H20 13.3103 -6.2140 -2.7079 H 1 noname 0.2117 53 H21 9.9964 -5.9390 -4.0518 H 1 noname 0.0266 54 H22 10.8614 -7.4800 -3.8638 H 1 noname 0.0266 55 H23 11.7184 -6.0440 -4.4498 H 1 noname 0.0266 @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 8 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 37 1 17 9 13 2 18 9 38 1 19 10 14 1 20 10 15 1 21 10 39 1 22 11 14 1 23 11 40 1 24 11 41 1 25 12 16 2 26 13 16 1 27 13 42 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 43 1 35 19 44 1 36 20 23 1 37 20 45 1 38 21 24 2 39 21 46 1 40 22 47 1 41 22 48 1 42 22 49 1 43 23 25 2 44 23 50 1 45 24 25 1 46 24 51 1 47 25 26 1 48 26 27 1 49 26 28 1 50 26 29 1 51 27 52 1 52 28 30 1 53 28 31 1 54 28 32 1 55 29 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1