@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3188 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 9.4191 -4.5242 -7.2811 S 1 noname -0.0647 2 O1 10.9310 -5.0121 -7.2301 O.2 1 noname -0.1943 3 O2 8.2861 -4.9641 -6.2571 O.2 1 noname -0.1943 4 N1 9.3420 -2.8452 -7.3241 N.3 1 noname 0.0038 5 C1 8.7961 -5.0332 -8.8890 C.3 1 noname 0.0602 6 C2 10.4920 -2.0431 -7.1100 C.3 1 noname 0.0524 7 C3 10.2829 -1.2131 -5.8350 C.3 1 noname 0.0737 8 C4 10.7409 -1.1181 -8.3190 C.3 1 noname -0.0088 9 O3 10.0249 -2.1030 -4.7479 O.3 1 noname -0.2059 10 C5 10.9578 -1.8700 -9.5729 C.2 1 noname -0.0661 11 C6 9.7898 -1.6319 -3.5219 C.2 1 noname 0.0943 12 C7 10.0588 -1.7440 -10.6509 C.2 1 noname -0.0476 13 C8 12.0688 -2.7289 -9.7019 C.2 1 noname -0.0476 14 O4 9.9088 -0.4329 -3.3028 O.2 1 noname -0.2574 15 C9 9.4108 -2.5039 -2.5169 C.2 1 noname 0.0281 16 C10 10.2618 -2.4719 -11.8358 C.2 1 noname -0.0312 17 C11 12.2717 -3.4589 -10.8859 C.2 1 noname -0.0312 18 C12 9.4608 -2.1249 -1.1588 C.2 1 noname 0.0192 19 C13 8.9608 -3.8039 -2.8298 C.2 1 noname 0.0192 20 C14 11.3667 -3.3308 -11.9538 C.2 1 noname -0.0019 21 C15 9.0727 -3.0158 -0.1438 C.2 1 noname 0.0604 22 C16 8.5687 -4.6988 -1.8208 C.2 1 noname 0.0604 23 O5 11.5536 -4.0307 -13.0947 O.3 1 noname -0.2861 24 O6 9.1357 -2.5958 1.1412 O.3 1 noname -0.2755 25 C17 8.6147 -4.3148 -0.4608 C.2 1 noname 0.0529 26 O7 8.1557 -5.9338 -2.1887 O.3 1 noname -0.2755 27 C18 8.2326 -5.1857 0.5492 C.2 1 noname 0.1031 28 O8 8.9906 -5.3677 1.4922 O.2 1 noname -0.2873 29 C19 7.0276 -5.8706 0.5442 C.2 1 noname 0.0562 30 C20 7.0525 -7.2805 0.4453 C.2 1 noname 0.0517 31 C21 5.7755 -5.2016 0.6173 C.2 1 noname 0.0411 32 O9 8.2275 -7.9495 0.3703 O.3 1 noname -0.2772 33 C22 5.8565 -8.0155 0.4023 C.2 1 noname 0.0017 34 C23 5.6805 -3.8345 0.7553 C.2 1 noname 0.0947 35 C24 4.5835 -5.9545 0.5653 C.2 1 noname -0.0086 36 C25 4.6214 -7.3524 0.4594 C.2 1 noname -0.0188 37 O10 4.9424 -3.1745 0.0404 O.2 1 noname -0.2580 38 O11 6.3664 -3.2025 1.6894 O.3 1 noname -0.2180 39 H1 8.4820 -2.4181 -7.4490 H 1 noname 0.1443 40 H2 8.7550 -6.1211 -8.9300 H 1 noname 0.0440 41 H3 7.7971 -4.6241 -9.0390 H 1 noname 0.0440 42 H4 9.4620 -4.6651 -9.6680 H 1 noname 0.0440 43 H5 11.3649 -2.6770 -6.9530 H 1 noname 0.0506 44 H6 11.1828 -0.6310 -5.6289 H 1 noname 0.0590 45 H7 9.4369 -0.5360 -5.9679 H 1 noname 0.0590 46 H8 9.8848 -0.4470 -8.4219 H 1 noname 0.0333 47 H9 11.6238 -0.5070 -8.1199 H 1 noname 0.0333 48 H10 9.2498 -1.1259 -10.5738 H 1 noname 0.0626 49 H11 12.7297 -2.8299 -8.9308 H 1 noname 0.0626 50 H12 9.6037 -2.3778 -12.6108 H 1 noname 0.0650 51 H13 13.0747 -4.0818 -10.9668 H 1 noname 0.0650 52 H14 9.7847 -1.1908 -0.9028 H 1 noname 0.0658 53 H15 8.9147 -4.1068 -3.8037 H 1 noname 0.0658 54 H16 12.3455 -4.6077 -13.0957 H 1 noname 0.2181 55 H17 9.4866 -1.6887 1.2602 H 1 noname 0.2182 56 H18 8.1626 -6.0977 -3.1557 H 1 noname 0.2182 57 H19 8.1434 -8.9224 0.3013 H 1 noname 0.2182 58 H20 5.8814 -9.0324 0.3264 H 1 noname 0.0650 59 H21 3.6774 -5.4845 0.6134 H 1 noname 0.0631 60 H22 3.7534 -7.8864 0.4254 H 1 noname 0.0623 61 H23 6.2374 -2.2325 1.6844 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 1 7 5 40 1 8 5 41 1 9 5 42 1 10 6 7 1 11 6 8 1 12 6 43 1 13 7 9 1 14 7 44 1 15 7 45 1 16 8 10 1 17 8 46 1 18 8 47 1 19 9 11 1 20 10 12 2 21 10 13 1 22 11 14 2 23 11 15 1 24 12 16 1 25 12 48 1 26 13 17 2 27 13 49 1 28 15 18 2 29 15 19 1 30 16 20 2 31 16 50 1 32 17 20 1 33 17 51 1 34 18 21 1 35 18 52 1 36 19 22 2 37 19 53 1 38 20 23 1 39 21 24 1 40 21 25 2 41 22 26 1 42 22 25 1 43 23 54 1 44 24 55 1 45 25 27 1 46 26 56 1 47 27 28 2 48 27 29 1 49 29 30 2 50 29 31 1 51 30 32 1 52 30 33 1 53 31 34 1 54 31 35 2 55 32 57 1 56 33 36 2 57 33 58 1 58 34 37 2 59 34 38 1 60 35 36 1 61 35 59 1 62 36 60 1 63 38 61 1 @SUBSTRUCTURE 1 noname 1