@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447844 94 98 1 SMALL USER_CHARGES @ATOM 1 O1 30.0576 8.0455 2.1475 O.2 1 noname -0.2596 2 C1 29.7875 7.5485 1.0625 C.2 1 noname 0.0967 3 O2 29.4554 6.2575 0.9955 O.3 1 noname -0.2056 4 C2 29.8264 8.3066 -0.0634 C.2 1 noname 0.0536 5 C3 29.5594 5.3855 2.1286 C.3 1 noname 0.0837 6 C4 29.3794 7.8046 -1.2265 C.2 1 noname -0.0270 7 C5 30.3644 9.6518 0.0335 C.3 1 noname -0.0341 8 C6 28.7763 4.0744 1.8487 C.3 1 noname 0.0894 9 C7 31.0404 5.1285 2.4727 C.3 1 noname -0.0198 10 C8 29.3833 8.5237 -2.4715 C.3 1 noname -0.0462 11 C9 27.4652 4.4845 1.3687 C.2 1 noname 0.1396 12 C10 29.5233 3.1904 0.8127 C.3 1 noname -0.0016 13 C11 28.6072 3.2554 3.1468 C.3 1 noname -0.0342 14 C12 31.7794 4.2995 1.4027 C.3 1 noname -0.0323 15 O3 27.0991 4.2885 0.2207 O.2 1 noname -0.2526 16 O4 26.6421 5.1366 2.1678 O.3 1 noname -0.2163 17 C13 28.8982 1.8844 0.6167 C.2 1 noname -0.0706 18 C14 31.0174 2.9835 1.1607 C.3 1 noname -0.0402 19 C15 27.7551 2.0034 2.8818 C.3 1 noname -0.0424 20 C16 31.9774 5.0775 0.0846 C.3 1 noname -0.0598 21 C17 33.1805 3.9605 1.9488 C.3 1 noname -0.0598 22 C18 29.0622 1.3114 -0.5873 C.2 1 noname -0.0768 23 C19 28.2771 1.1234 1.7048 C.3 1 noname -0.0056 24 C20 28.5681 0.0074 -0.9672 C.3 1 noname -0.0308 25 C21 27.0940 0.2674 1.1028 C.3 1 noname -0.0197 26 C22 29.4121 0.2514 2.3208 C.3 1 noname -0.0553 27 C23 27.7310 -0.7425 0.1058 C.3 1 noname -0.0260 28 C24 26.3369 -0.5075 2.2149 C.3 1 noname -0.0464 29 C25 26.0719 1.1885 0.3708 C.3 1 noname -0.0585 30 C26 26.7829 -1.8495 -0.4681 C.3 1 noname -0.0253 31 C27 25.3958 -1.5996 1.6779 C.3 1 noname -0.0487 32 C28 26.1478 -2.5815 0.7519 C.3 1 noname -0.0281 33 C29 27.6629 -2.8575 -1.2721 C.3 1 noname -0.0448 34 C30 25.6958 -1.2925 -1.4271 C.3 1 noname -0.0591 35 C31 25.3037 -3.8526 0.4020 C.3 1 noname -0.0060 36 C32 27.4128 -4.3386 -0.9361 C.3 1 noname -0.0259 37 C33 25.9167 -4.6436 -0.7889 C.3 1 noname 0.0595 38 C34 23.8146 -3.5415 0.1240 C.3 1 noname -0.0572 39 C35 25.3247 -4.7926 1.6301 C.3 1 noname -0.0572 40 O5 25.2707 -4.3846 -2.0290 O.3 1 noname -0.3924 41 H1 29.0953 5.8796 2.9857 H 1 noname 0.0621 42 H2 29.0193 6.8797 -1.2494 H 1 noname 0.0577 43 H3 30.3694 10.1748 -0.9204 H 1 noname 0.0281 44 H4 29.7644 10.2298 0.7386 H 1 noname 0.0281 45 H5 31.3905 9.6018 0.4026 H 1 noname 0.0281 46 H6 31.5524 6.0826 2.6028 H 1 noname 0.0299 47 H7 31.0814 4.5975 3.4238 H 1 noname 0.0299 48 H8 28.9632 7.8937 -3.2565 H 1 noname 0.0273 49 H9 28.7782 9.4268 -2.3824 H 1 noname 0.0273 50 H10 30.4053 8.7908 -2.7435 H 1 noname 0.0273 51 H11 29.4973 3.7315 -0.1353 H 1 noname 0.0361 52 H12 28.1121 3.8635 3.9059 H 1 noname 0.0279 53 H13 29.5782 2.9544 3.5349 H 1 noname 0.0279 54 H14 25.8000 5.3927 1.7378 H 1 noname 0.2213 55 H15 31.1043 2.3805 2.0608 H 1 noname 0.0278 56 H16 31.5033 2.4445 0.3457 H 1 noname 0.0278 57 H17 26.7350 2.3325 2.7059 H 1 noname 0.0276 58 H18 27.7361 1.4064 3.7949 H 1 noname 0.0276 59 H19 32.6284 4.5105 -0.5812 H 1 noname 0.0236 60 H20 32.4384 6.0437 0.2927 H 1 noname 0.0236 61 H21 31.0293 5.2406 -0.4233 H 1 noname 0.0236 62 H22 33.7394 4.8786 2.1318 H 1 noname 0.0236 63 H23 33.7234 3.3505 1.2258 H 1 noname 0.0236 64 H24 33.0924 3.4055 2.8839 H 1 noname 0.0236 65 H25 29.5482 1.8185 -1.2863 H 1 noname 0.0575 66 H26 27.9810 0.1504 -1.8692 H 1 noname 0.0313 67 H27 29.4291 -0.6065 -1.2302 H 1 noname 0.0313 68 H28 30.0411 0.8485 2.9759 H 1 noname 0.0239 69 H29 29.0071 -0.5585 2.9209 H 1 noname 0.0239 70 H30 30.0471 -0.1785 1.5458 H 1 noname 0.0239 71 H31 28.4550 -1.3115 0.6879 H 1 noname 0.0317 72 H32 25.7478 0.1925 2.8070 H 1 noname 0.0272 73 H33 27.0399 -1.0005 2.8800 H 1 noname 0.0272 74 H34 26.3699 1.3605 -0.6611 H 1 noname 0.0236 75 H35 25.0768 0.7555 0.3758 H 1 noname 0.0236 76 H36 25.9908 2.1566 0.8528 H 1 noname 0.0236 77 H37 24.5527 -1.1475 1.1609 H 1 noname 0.0270 78 H38 25.0047 -2.1425 2.5370 H 1 noname 0.0270 79 H39 26.9938 -2.9395 1.3430 H 1 noname 0.0315 80 H40 28.7199 -2.6805 -1.0781 H 1 noname 0.0273 81 H41 27.4998 -2.7145 -2.3412 H 1 noname 0.0273 82 H42 24.8687 -0.8514 -0.8841 H 1 noname 0.0236 83 H43 26.1037 -0.5444 -2.0991 H 1 noname 0.0236 84 H44 25.2927 -2.0895 -2.0431 H 1 noname 0.0236 85 H45 27.9178 -4.5856 -0.0020 H 1 noname 0.0293 86 H46 27.8308 -4.9586 -1.7291 H 1 noname 0.0293 87 H47 25.8107 -5.7136 -0.6069 H 1 noname 0.0605 88 H48 23.3405 -3.1234 1.0121 H 1 noname 0.0237 89 H49 23.2955 -4.4625 -0.1449 H 1 noname 0.0237 90 H50 23.7135 -2.8344 -0.6959 H 1 noname 0.0237 91 H51 24.7486 -5.6946 1.4171 H 1 noname 0.0237 92 H52 24.8876 -4.3005 2.4982 H 1 noname 0.0237 93 H53 26.3507 -5.0786 1.8631 H 1 noname 0.0237 94 H54 25.6356 -4.8865 -2.7860 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 41 1 10 6 10 1 11 6 42 1 12 7 43 1 13 7 44 1 14 7 45 1 15 8 11 1 16 8 12 1 17 8 13 1 18 9 14 1 19 9 46 1 20 9 47 1 21 10 48 1 22 10 49 1 23 10 50 1 24 11 15 2 25 11 16 1 26 12 17 1 27 12 18 1 28 12 51 1 29 13 19 1 30 13 52 1 31 13 53 1 32 14 20 1 33 14 21 1 34 14 18 1 35 16 54 1 36 17 22 2 37 17 23 1 38 18 55 1 39 18 56 1 40 19 23 1 41 19 57 1 42 19 58 1 43 20 59 1 44 20 60 1 45 20 61 1 46 21 62 1 47 21 63 1 48 21 64 1 49 22 24 1 50 22 65 1 51 23 25 1 52 23 26 1 53 24 27 1 54 24 66 1 55 24 67 1 56 25 28 1 57 25 29 1 58 25 27 1 59 26 68 1 60 26 69 1 61 26 70 1 62 27 30 1 63 27 71 1 64 28 31 1 65 28 72 1 66 28 73 1 67 29 74 1 68 29 75 1 69 29 76 1 70 30 32 1 71 30 33 1 72 30 34 1 73 31 32 1 74 31 77 1 75 31 78 1 76 32 35 1 77 32 79 1 78 33 36 1 79 33 80 1 80 33 81 1 81 34 82 1 82 34 83 1 83 34 84 1 84 35 37 1 85 35 38 1 86 35 39 1 87 36 37 1 88 36 85 1 89 36 86 1 90 37 40 1 91 37 87 1 92 38 88 1 93 38 89 1 94 38 90 1 95 39 91 1 96 39 92 1 97 39 93 1 98 40 94 1 @SUBSTRUCTURE 1 noname 1