@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448088 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 9.5127 -19.1777 0.8864 S 1 noname -0.0952 2 O1 9.8616 -17.6327 0.7484 O.2 1 noname -0.1950 3 O2 10.6066 -20.2636 1.2774 O.2 1 noname -0.1950 4 N1 8.9556 -19.5147 -0.6694 N.3 1 noname 0.0956 5 C1 8.1377 -19.2897 1.9454 C.2 1 noname 0.0172 6 C2 8.3146 -20.6506 -1.0314 C.2 1 noname 0.0403 7 C3 8.0216 -20.3516 2.8624 C.2 1 noname 0.0070 8 C4 7.1157 -18.3267 1.8684 C.2 1 noname 0.0037 9 C5 7.5056 -20.6395 -2.1803 C.2 1 noname 0.0657 10 C6 8.4155 -21.8504 -0.3033 C.2 1 noname -0.0058 11 C7 6.8916 -20.4595 3.6964 C.2 1 noname -0.0338 12 C8 5.9897 -18.4206 2.7024 C.2 1 noname -0.0382 13 O3 7.3885 -19.4915 -2.9062 O.3 1 noname -0.2402 14 N2 6.8425 -21.7674 -2.5382 N.2 1 noname -0.2234 15 C9 7.7145 -23.0203 -0.6773 C.2 1 noname -0.0193 16 C10 5.8776 -19.4845 3.6135 C.2 1 noname -0.0351 17 C11 6.7806 -21.5904 4.6295 C.3 1 noname 0.0002 18 C12 6.5195 -19.4535 -4.0391 C.3 1 noname 0.0441 19 C13 6.9185 -22.9263 -1.8412 C.2 1 noname 0.0008 20 C14 7.7955 -24.2252 0.0887 C.2 1 noname -0.0193 21 C15 8.0294 -24.1882 1.4857 C.2 1 noname 0.0163 22 C16 7.6394 -25.4971 -0.5152 C.2 1 noname -0.0101 23 C17 8.0994 -25.3691 2.2527 C.2 1 noname 0.0360 24 C18 7.7024 -26.6800 0.2408 C.2 1 noname 0.0020 25 C19 8.3313 -25.3811 3.6507 C.2 1 noname 0.1136 26 C20 7.9283 -26.6210 1.6247 C.2 1 noname 0.0479 27 O4 8.5073 -24.2940 4.2517 O.2 1 noname -0.2690 28 N3 8.3653 -26.5819 4.3317 N.3 1 noname -0.1067 29 N4 7.9763 -27.7389 2.3378 N.2 1 noname -0.2053 30 C21 8.1802 -27.7599 3.6368 C.2 1 noname -0.0199 31 C22 8.5793 -26.6009 5.6787 C.2 1 noname -0.0156 32 N5 8.1942 -28.9658 4.2298 N.3 1 noname -0.1109 33 C23 9.8841 -26.7508 6.1908 C.2 1 noname -0.0260 34 C24 7.4973 -26.4589 6.5727 C.2 1 noname -0.0260 35 C25 10.1051 -26.7558 7.5787 C.2 1 noname -0.0514 36 C26 7.7192 -26.4638 7.9607 C.2 1 noname -0.0514 37 C27 9.0231 -26.6108 8.4628 C.2 1 noname -0.0544 38 H1 9.0016 -18.7986 -1.3214 H 1 noname 0.1507 39 H2 8.7606 -21.0545 2.9154 H 1 noname 0.0642 40 H3 7.1927 -17.5577 1.2025 H 1 noname 0.0639 41 H4 9.0214 -21.8724 0.5146 H 1 noname 0.0648 42 H5 5.2517 -17.7186 2.6445 H 1 noname 0.0623 43 H6 5.0536 -19.5495 4.2115 H 1 noname 0.0625 44 H7 5.8796 -21.5124 5.2395 H 1 noname 0.0279 45 H8 6.7366 -22.5213 4.0635 H 1 noname 0.0279 46 H9 7.6496 -21.6114 5.2885 H 1 noname 0.0279 47 H10 6.5545 -18.4565 -4.4790 H 1 noname 0.0535 48 H11 6.8385 -20.1834 -4.7840 H 1 noname 0.0535 49 H12 5.4945 -19.6684 -3.7320 H 1 noname 0.0535 50 H13 6.3744 -23.7243 -2.1691 H 1 noname 0.0846 51 H14 8.1354 -23.2912 1.9617 H 1 noname 0.0638 52 H15 7.4834 -25.5791 -1.5201 H 1 noname 0.0629 53 H16 7.5854 -27.5829 -0.2201 H 1 noname 0.0645 54 H17 8.0602 -29.7647 3.6969 H 1 noname 0.1268 55 H18 8.3351 -29.0367 5.1858 H 1 noname 0.1268 56 H19 10.6741 -26.8518 5.5518 H 1 noname 0.0639 57 H20 6.5493 -26.3468 6.2128 H 1 noname 0.0639 58 H21 11.0520 -26.8627 7.9438 H 1 noname 0.0623 59 H22 6.9342 -26.3578 8.6028 H 1 noname 0.0623 60 H23 9.1840 -26.6107 9.4708 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 39 1 13 8 12 2 14 8 40 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 41 1 19 11 16 2 20 11 17 1 21 12 16 1 22 12 42 1 23 13 18 1 24 14 19 2 25 15 20 1 26 15 19 1 27 16 43 1 28 17 44 1 29 17 45 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