@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448089 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 8.6230 -22.5989 -4.7052 S 1 noname -0.0964 2 O1 9.8810 -23.4369 -4.2091 O.2 1 noname -0.1950 3 O2 8.6629 -21.8088 -6.0842 O.2 1 noname -0.1950 4 N1 8.4380 -21.3478 -3.5911 N.3 1 noname 0.0957 5 C1 7.1999 -23.6059 -4.7131 C.2 1 noname 0.0090 6 C2 8.1349 -21.5138 -2.2830 C.2 1 noname 0.0403 7 C3 5.9088 -23.0758 -4.9511 C.2 1 noname 0.0142 8 C4 7.3519 -24.9839 -4.4651 C.2 1 noname 0.0102 9 C5 7.7168 -20.3977 -1.5389 C.2 1 noname 0.0657 10 C6 8.2089 -22.7587 -1.6299 C.2 1 noname -0.0058 11 C7 4.7937 -23.9398 -4.9301 C.2 1 noname -0.0445 12 C8 5.7068 -21.6407 -5.2171 C.3 1 noname 0.0147 13 C9 6.2358 -25.8349 -4.4450 C.2 1 noname -0.0479 14 O3 7.6388 -19.1806 -2.1489 O.3 1 noname -0.2402 15 N2 7.3908 -20.5516 -0.2318 N.2 1 noname -0.2234 16 C10 7.8588 -22.9127 -0.2678 C.2 1 noname -0.0193 17 C11 4.9547 -25.3118 -4.6780 C.2 1 noname -0.0318 18 C12 7.2107 -18.0385 -1.4058 C.3 1 noname 0.0441 19 C13 7.4457 -21.7436 0.4102 C.2 1 noname 0.0008 20 C14 7.9148 -24.1827 0.3841 C.2 1 noname -0.0193 21 C15 8.2077 -24.2856 1.7662 C.2 1 noname 0.0163 22 C16 7.6757 -25.3837 -0.3277 C.2 1 noname -0.0101 23 C17 8.2567 -25.5366 2.4163 C.2 1 noname 0.0360 24 C18 7.7257 -26.6347 0.3082 C.2 1 noname 0.0020 25 C19 8.5396 -25.6946 3.7964 C.2 1 noname 0.1136 26 C20 8.0156 -26.7166 1.6793 C.2 1 noname 0.0479 27 O4 8.7586 -24.6755 4.4955 O.2 1 noname -0.2690 28 N3 8.5666 -26.9576 4.3535 N.3 1 noname -0.1067 29 N4 8.0606 -27.9006 2.2744 N.2 1 noname -0.2053 30 C21 8.3226 -28.0556 3.5535 C.2 1 noname -0.0199 31 C22 8.8286 -27.1196 5.6826 C.2 1 noname -0.0156 32 N5 8.3365 -29.3166 4.0206 N.3 1 noname -0.1109 33 C23 7.7705 -27.1865 6.6127 C.2 1 noname -0.0260 34 C24 10.1586 -27.2235 6.1396 C.2 1 noname -0.0260 35 C25 8.0385 -27.3565 7.9818 C.2 1 noname -0.0514 36 C26 10.4266 -27.3925 7.5087 C.2 1 noname -0.0514 37 C27 9.3665 -27.4595 8.4298 C.2 1 noname -0.0544 38 H1 8.4819 -20.4407 -3.9311 H 1 noname 0.1507 39 H2 8.2799 -25.3698 -4.2920 H 1 noname 0.0639 40 H3 8.5338 -23.5687 -2.1559 H 1 noname 0.0648 41 H4 3.8566 -23.5697 -5.0990 H 1 noname 0.0625 42 H5 4.6527 -21.4157 -5.3890 H 1 noname 0.0280 43 H6 6.0437 -21.0517 -4.3650 H 1 noname 0.0280 44 H7 6.2657 -21.3457 -6.1051 H 1 noname 0.0280 45 H8 6.3547 -26.8309 -4.2610 H 1 noname 0.0623 46 H9 4.1406 -25.9278 -4.6640 H 1 noname 0.0622 47 H10 7.2127 -17.1684 -2.0618 H 1 noname 0.0535 48 H11 6.1996 -18.1924 -1.0248 H 1 noname 0.0535 49 H12 7.8897 -17.8545 -0.5708 H 1 noname 0.0535 50 H13 7.1687 -21.7785 1.3922 H 1 noname 0.0846 51 H14 8.3997 -23.4426 2.3123 H 1 noname 0.0638 52 H15 7.4477 -25.3596 -1.3227 H 1 noname 0.0629 53 H16 7.5477 -27.4837 -0.2296 H 1 noname 0.0645 54 H17 8.1585 -30.0546 3.4176 H 1 noname 0.1268 55 H18 8.5245 -29.4866 4.9567 H 1 noname 0.1268 56 H19 6.8034 -27.1095 6.2927 H 1 noname 0.0639 57 H20 10.9316 -27.1735 5.4746 H 1 noname 0.0639 58 H21 7.2694 -27.4034 8.6498 H 1 noname 0.0623 59 H22 11.3906 -27.4655 7.8348 H 1 noname 0.0623 60 H23 9.5615 -27.5814 9.4239 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 39 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 40 1 19 11 17 2 20 11 41 1 21 12 42 1 22 12 43 1 23 12 44 1 24 13 17 1 25 13 45 1 26 14 18 1 27 15 19 2 28 16 20 1 29 16 19 1 30 17 46 1 31 18 47 1 32 18 48 1 33 18 49 1 34 19 50 1 35 20 21 2 36 20 22 1 37 21 23 1 38 21 51 1 39 22 24 2 40 22 52 1 41 23 25 1 42 23 26 2 43 24 26 1 44 24 53 1 45 25 27 2 46 25 28 1 47 26 29 1 48 28 30 1 49 28 31 1 50 29 30 2 51 30 32 1 52 31 33 2 53 31 34 1 54 32 54 1 55 32 55 1 56 33 35 1 57 33 56 1 58 34 36 2 59 34 57 1 60 35 37 2 61 35 58 1 62 36 37 1 63 36 59 1 64 37 60 1 @SUBSTRUCTURE 1 noname 1