@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446108 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 6.7108 -13.8130 3.6648 S 1 noname -0.0900 2 O1 8.1258 -13.9840 2.9588 O.2 1 noname -0.1941 3 O2 5.4508 -14.7130 3.3018 O.2 1 noname -0.1941 4 N1 7.1198 -14.1100 5.2688 N.3 1 noname 0.1173 5 C1 6.2848 -12.1310 3.5498 C.2 1 noname 0.0181 6 C2 6.1947 -14.1950 6.2379 C.2 1 noname 0.0957 7 C3 7.2897 -11.1479 3.5779 C.2 1 noname 0.0217 8 C4 4.9417 -11.7379 3.4259 C.2 1 noname 0.0217 9 N2 4.8687 -14.0359 6.0939 N.2 1 noname -0.1682 10 C5 6.4537 -14.4669 7.5689 C.2 1 noname 0.0669 11 C6 6.9557 -9.7858 3.4849 C.2 1 noname -0.0115 12 C7 4.6087 -10.3758 3.3259 C.2 1 noname -0.0115 13 O3 4.2836 -14.1969 7.2540 O.3 1 noname -0.3529 14 C8 5.2187 -14.4659 8.1940 C.2 1 noname 0.0898 15 C9 5.6056 -9.3798 3.3589 C.2 1 noname 0.0086 16 C10 4.9526 -14.7158 9.6121 C.3 1 noname 0.0587 17 N3 5.1605 -8.0937 3.2640 N.3 1 noname -0.1348 18 C11 5.8645 -6.9306 3.3070 C.2 1 noname 0.1312 19 O4 7.1025 -6.8756 3.4761 O.2 1 noname -0.2746 20 C12 5.1305 -5.6636 3.1671 C.3 1 noname 0.0467 21 C13 4.5304 -5.5275 1.8231 C.2 1 noname -0.0646 22 C14 3.1343 -5.5865 1.6452 C.2 1 noname -0.0518 23 C15 5.3533 -5.3385 0.6952 C.2 1 noname -0.0553 24 C16 2.5603 -5.4804 0.3622 C.2 1 noname -0.0275 25 C17 4.7903 -5.2284 -0.5857 C.2 1 noname -0.0316 26 C18 3.3933 -5.3074 -0.7667 C.2 1 noname -0.0084 27 C19 1.0942 -5.5694 0.2442 C.3 1 noname 0.0094 28 O5 2.8072 -5.2333 -2.0006 O.3 1 noname -0.2778 29 C20 3.5592 -5.1672 -3.2156 C.3 1 noname 0.0423 30 H1 8.0528 -14.2369 5.4939 H 1 noname 0.1523 31 H2 8.2687 -11.4248 3.6619 H 1 noname 0.0639 32 H3 4.2047 -12.4429 3.4039 H 1 noname 0.0639 33 H4 7.3627 -14.6399 8.0000 H 1 noname 0.0682 34 H5 7.7086 -9.1008 3.5030 H 1 noname 0.0639 35 H6 3.6276 -10.1118 3.2340 H 1 noname 0.0639 36 H7 5.8836 -14.9048 10.1482 H 1 noname 0.0301 37 H8 4.4595 -13.8458 10.0462 H 1 noname 0.0301 38 H9 4.3005 -15.5838 9.7081 H 1 noname 0.0301 39 H10 4.2025 -7.9896 3.1520 H 1 noname 0.1371 40 H11 4.3594 -5.6305 3.9382 H 1 noname 0.0411 41 H12 5.8094 -4.8265 3.3381 H 1 noname 0.0411 42 H13 2.5293 -5.7194 2.4573 H 1 noname 0.0629 43 H14 6.3663 -5.2894 0.8062 H 1 noname 0.0626 44 H15 5.4072 -5.0954 -1.3867 H 1 noname 0.0650 45 H16 0.7661 -5.4573 -0.7896 H 1 noname 0.0280 46 H17 0.7572 -6.5403 0.6113 H 1 noname 0.0280 47 H18 0.6311 -4.7823 0.8423 H 1 noname 0.0280 48 H19 2.8691 -5.1692 -4.0596 H 1 noname 0.0535 49 H20 4.1491 -4.2512 -3.2455 H 1 noname 0.0535 50 H21 4.2191 -6.0322 -3.2995 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 30 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 31 1 13 8 12 2 14 8 32 1 15 9 13 1 16 10 14 2 17 10 33 1 18 11 15 2 19 11 34 1 20 12 15 1 21 12 35 1 22 13 14 1 23 14 16 1 24 15 17 1 25 16 36 1 26 16 37 1 27 16 38 1 28 17 18 1 29 17 39 1 30 18 19 2 31 18 20 1 32 20 21 1 33 20 40 1 34 20 41 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 42 1 39 23 25 2 40 23 43 1 41 24 26 2 42 24 27 1 43 25 26 1 44 25 44 1 45 26 28 1 46 27 45 1 47 27 46 1 48 27 47 1 49 28 29 1 50 29 48 1 51 29 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1