@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447376 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 6.1860 -6.8060 3.2664 O.2 1 noname -0.2791 2 C1 6.7859 -7.7200 2.6535 C.2 1 noname 0.0927 3 N1 7.8668 -8.3379 3.2505 N.3 1 noname -0.1222 4 C2 6.2789 -8.0849 1.4225 C.2 1 noname 0.0383 5 C3 8.6338 -9.3189 2.6575 C.2 1 noname 0.0250 6 C4 8.1778 -8.0609 4.6275 C.3 1 noname 0.0353 7 C5 5.6358 -7.2409 0.6086 C.2 1 noname -0.0288 8 C6 9.0637 -10.4008 3.4625 C.2 1 noname 0.0523 9 C7 9.0437 -9.2758 1.3056 C.2 1 noname 0.0179 10 C8 8.0207 -9.3818 5.4005 C.3 1 noname 0.0671 11 C9 5.2408 -7.6649 -0.7083 C.3 1 noname 0.0171 12 O2 8.8227 -10.4128 4.8076 O.3 1 noname -0.2636 13 C10 9.8106 -11.4528 2.9076 C.2 1 noname 0.0348 14 C11 9.7807 -10.3338 0.7346 C.2 1 noname -0.0129 15 N2 6.4228 -7.6388 -1.6012 N.3 1 noname -0.2969 16 C12 10.1546 -11.4327 1.5467 C.2 1 noname 0.0544 17 C13 10.1686 -10.3737 -0.6223 C.2 1 noname 0.0442 18 C14 6.7777 -6.2628 -2.0331 C.3 1 noname 0.0071 19 C15 6.2797 -8.5728 -2.7381 C.3 1 noname -0.0012 20 N3 10.8535 -12.4657 1.0207 N.2 1 noname -0.2502 21 N4 10.8655 -11.4466 -1.0782 N.2 1 noname -0.2406 22 N5 9.8576 -9.3466 -1.4592 N.3 1 noname 0.0056 23 C16 5.8287 -5.7167 -3.1211 C.3 1 noname -0.0377 24 C17 8.2396 -6.2097 -2.5041 C.3 1 noname -0.0495 25 C18 5.2527 -8.0757 -3.7651 C.3 1 noname -0.0403 26 C19 11.2095 -12.4856 -0.2831 C.2 1 noname 0.0481 27 C20 10.1725 -9.2866 -2.7751 C.2 1 noname -0.0259 28 C21 5.6736 -6.6987 -4.2911 C.3 1 noname -0.0506 29 C22 9.7025 -10.2505 -3.6921 C.2 1 noname -0.0384 30 C23 10.9385 -8.2026 -3.2401 C.2 1 noname -0.0631 31 C24 10.0034 -10.1365 -5.0650 C.2 1 noname -0.0250 32 C25 11.2424 -8.0855 -4.6060 C.2 1 noname -0.0573 33 C26 9.5644 -11.0244 -5.9079 C.1 1 noname -0.0565 34 C27 10.7784 -9.0485 -5.5169 C.2 1 noname -0.0628 35 C28 9.1584 -11.8394 -6.6819 C.1 1 noname -0.0934 36 H1 6.4138 -9.0149 1.1116 H 1 noname 0.0672 37 H2 7.5228 -7.3139 5.0785 H 1 noname 0.0464 38 H3 9.2077 -7.7078 4.7125 H 1 noname 0.0464 39 H4 5.4968 -6.2949 0.8706 H 1 noname 0.0591 40 H5 8.7857 -8.4728 0.7306 H 1 noname 0.0648 41 H6 6.9737 -9.6858 5.3716 H 1 noname 0.0585 42 H7 8.3207 -9.2418 6.4396 H 1 noname 0.0585 43 H8 4.8358 -8.6768 -0.6462 H 1 noname 0.0475 44 H9 4.4558 -7.0088 -1.0842 H 1 noname 0.0475 45 H10 10.1086 -12.2287 3.4986 H 1 noname 0.0673 46 H11 6.7106 -5.5947 -1.1741 H 1 noname 0.0464 47 H12 7.2426 -8.6887 -3.2331 H 1 noname 0.0430 48 H13 5.9737 -9.5537 -2.3731 H 1 noname 0.0430 49 H14 9.4056 -8.5776 -1.0791 H 1 noname 0.1357 50 H15 6.2126 -4.7677 -3.4970 H 1 noname 0.0282 51 H16 4.8467 -5.5377 -2.6821 H 1 noname 0.0282 52 H17 8.5166 -5.1777 -2.7170 H 1 noname 0.0246 53 H18 8.8856 -6.5937 -1.7140 H 1 noname 0.0246 54 H19 8.3776 -6.8067 -3.4040 H 1 noname 0.0246 55 H20 4.2697 -8.0067 -3.2991 H 1 noname 0.0279 56 H21 5.2026 -8.7796 -4.5961 H 1 noname 0.0279 57 H22 11.7345 -13.2736 -0.6621 H 1 noname 0.1062 58 H23 4.9126 -6.3247 -4.9770 H 1 noname 0.0267 59 H24 6.6186 -6.7856 -4.8270 H 1 noname 0.0267 60 H25 9.1334 -11.0285 -3.3490 H 1 noname 0.0652 61 H26 11.2734 -7.4945 -2.5860 H 1 noname 0.0639 62 H27 11.7994 -7.2965 -4.9380 H 1 noname 0.0623 63 H28 11.0084 -8.9464 -6.5079 H 1 noname 0.0635 64 H29 8.8463 -12.4673 -7.2798 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 37 1 12 6 38 1 13 7 11 1 14 7 39 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 40 1 19 10 12 1 20 10 41 1 21 10 42 1 22 11 15 1 23 11 43 1 24 11 44 1 25 13 16 1 26 13 45 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 23 1 35 18 24 1 36 18 46 1 37 19 25 1 38 19 47 1 39 19 48 1 40 20 26 1 41 21 26 2 42 22 27 1 43 22 49 1 44 23 28 1 45 23 50 1 46 23 51 1 47 24 52 1 48 24 53 1 49 24 54 1 50 25 28 1 51 25 55 1 52 25 56 1 53 26 57 1 54 27 29 2 55 27 30 1 56 28 58 1 57 28 59 1 58 29 31 1 59 29 60 1 60 30 32 2 61 30 61 1 62 31 33 1 63 31 34 2 64 32 34 1 65 32 62 1 66 33 35 3 67 34 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1