@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443124 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 10.5348 -14.8787 -4.5828 S 1 noname -0.0508 2 O1 10.2278 -16.0136 -5.6538 O.2 1 noname -0.1879 3 O2 11.8117 -13.9327 -4.6198 O.2 1 noname -0.1879 4 N1 9.1738 -13.8867 -4.5588 N.3 1 noname -0.0099 5 C1 10.6628 -15.6706 -2.9658 C.3 1 noname 0.0766 6 N2 9.1648 -12.7337 -3.8648 N.3 1 noname -0.1938 7 C2 9.6208 -16.7906 -2.7847 C.3 1 noname -0.0101 8 C3 8.2397 -16.2725 -2.8017 C.2 1 noname -0.0512 9 C4 7.7897 -15.4275 -1.7686 C.2 1 noname -0.0398 10 C5 7.3587 -16.6055 -3.8476 C.2 1 noname -0.0515 11 C6 6.4956 -14.8684 -1.7926 C.2 1 noname -0.0168 12 C7 6.0636 -16.0634 -3.8795 C.2 1 noname -0.0314 13 C8 5.6336 -15.1784 -2.8735 C.2 1 noname -0.0129 14 C9 6.1206 -14.0254 -0.7585 C.2 1 noname -0.0419 15 N3 4.3906 -14.6573 -3.0094 N.3 1 noname -0.1265 16 C10 6.7605 -12.8523 -0.6035 C.2 1 noname -0.0645 17 C11 5.0465 -14.4383 0.1274 C.3 1 noname -0.0270 18 C12 4.1375 -13.3463 -3.2324 C.2 1 noname 0.1185 19 C13 6.4695 -11.9023 0.4415 C.3 1 noname -0.0293 20 C14 4.8995 -13.5773 1.3955 C.3 1 noname -0.0437 21 O3 5.0565 -12.4953 -3.2873 O.2 1 noname -0.2593 22 C15 2.8175 -12.9153 -3.3973 C.2 1 noname 0.0167 23 C16 5.0764 -12.0823 1.0795 C.3 1 noname -0.0316 24 N4 1.7274 -13.7052 -3.4043 N.2 1 noname -0.1876 25 N5 2.4444 -11.6362 -3.5573 N.3 1 noname 0.0350 26 C17 4.9994 -11.2703 2.3855 C.3 1 noname -0.0596 27 C18 3.9754 -11.5742 0.1276 C.3 1 noname -0.0596 28 C19 0.6644 -12.9002 -3.5722 C.2 1 noname 0.0621 29 C20 1.1144 -11.5892 -3.6622 C.2 1 noname 0.0075 30 C21 0.3994 -10.5202 -3.8122 C.1 1 noname 0.0796 31 N6 -0.2316 -9.5701 -3.9461 N.1 1 noname -0.1742 32 H1 8.3828 -14.1636 -5.0477 H 1 noname 0.1635 33 H2 10.5558 -14.9226 -2.1787 H 1 noname 0.0481 34 H3 11.6557 -16.1086 -2.8827 H 1 noname 0.0481 35 H4 8.2318 -12.3256 -3.9587 H 1 noname 0.1386 36 H5 9.2967 -12.9726 -2.8797 H 1 noname 0.1386 37 H6 9.7977 -17.2895 -1.8317 H 1 noname 0.0329 38 H7 9.7657 -17.5225 -3.5807 H 1 noname 0.0329 39 H8 8.4216 -15.2105 -0.9946 H 1 noname 0.0632 40 H9 7.6646 -17.2304 -4.5975 H 1 noname 0.0626 41 H10 5.4406 -16.2974 -4.6545 H 1 noname 0.0639 42 H11 3.6415 -15.2713 -3.0064 H 1 noname 0.1375 43 H12 7.4935 -12.6123 -1.2274 H 1 noname 0.0579 44 H13 4.1025 -14.4083 -0.4184 H 1 noname 0.0316 45 H14 5.2215 -15.4652 0.4535 H 1 noname 0.0316 46 H15 7.2364 -12.0113 1.2105 H 1 noname 0.0315 47 H16 6.5434 -10.8943 0.0315 H 1 noname 0.0315 48 H17 5.6624 -13.8782 2.1145 H 1 noname 0.0275 49 H18 3.9175 -13.7513 1.8375 H 1 noname 0.0275 50 H19 3.0414 -10.8712 -3.5802 H 1 noname 0.1552 51 H20 4.0234 -11.4092 2.8506 H 1 noname 0.0236 52 H21 5.1464 -10.2112 2.1726 H 1 noname 0.0236 53 H22 5.7733 -11.6052 3.0765 H 1 noname 0.0236 54 H23 4.1273 -10.5152 -0.0793 H 1 noname 0.0236 55 H24 2.9954 -11.7142 0.5846 H 1 noname 0.0236 56 H25 4.0093 -12.1212 -0.8103 H 1 noname 0.0236 57 H26 -0.3076 -13.2071 -3.6242 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 32 1 7 5 7 1 8 5 33 1 9 5 34 1 10 6 35 1 11 6 36 1 12 7 8 1 13 7 37 1 14 7 38 1 15 8 9 2 16 8 10 1 17 9 11 1 18 9 39 1 19 10 12 2 20 10 40 1 21 11 13 2 22 11 14 1 23 12 13 1 24 12 41 1 25 13 15 1 26 14 16 2 27 14 17 1 28 15 18 1 29 15 42 1 30 16 19 1 31 16 43 1 32 17 20 1 33 17 44 1 34 17 45 1 35 18 21 2 36 18 22 1 37 19 23 1 38 19 46 1 39 19 47 1 40 20 23 1 41 20 48 1 42 20 49 1 43 22 24 2 44 22 25 1 45 23 26 1 46 23 27 1 47 24 28 1 48 25 29 1 49 25 50 1 50 26 51 1 51 26 52 1 52 26 53 1 53 27 54 1 54 27 55 1 55 27 56 1 56 28 29 2 57 28 57 1 58 29 30 1 59 30 31 3 @SUBSTRUCTURE 1 noname 1