@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446309 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 11.3093 -9.2706 -1.2326 O.2 1 noname -0.2481 2 C1 11.4923 -10.4055 -0.8176 C.2 1 noname 0.1480 3 O2 11.1512 -10.7575 0.4203 O.3 1 noname -0.2046 4 C2 12.1012 -11.3865 -1.6775 C.3 1 noname 0.0965 5 C3 10.6542 -9.7735 1.3273 C.3 1 noname 0.0454 6 N1 13.3301 -11.9194 -1.0795 N.3 1 noname -0.3027 7 C4 11.2012 -12.6094 -1.9255 C.3 1 noname 0.0002 8 C5 13.5460 -13.1653 -1.8194 C.3 1 noname 0.0230 9 C6 12.1611 -13.8093 -1.9414 C.3 1 noname 0.0788 10 O3 11.9611 -14.6622 -0.8105 O.3 1 noname -0.2610 11 C7 10.8391 -15.4251 -0.6784 C.2 1 noname 0.0399 12 C8 10.1430 -15.3831 0.5435 C.2 1 noname 0.0294 13 C9 10.3751 -16.2670 -1.7083 C.2 1 noname -0.0179 14 N2 10.5650 -14.5651 1.5375 N.2 1 noname -0.2197 15 C10 8.9871 -16.1740 0.7445 C.2 1 noname 0.0234 16 C11 9.2291 -17.0590 -1.5143 C.2 1 noname -0.0463 17 C12 9.9610 -14.4371 2.7434 C.2 1 noname 0.0110 18 C13 8.3281 -16.0820 1.9845 C.2 1 noname -0.0327 19 C14 8.5351 -17.0149 -0.2913 C.2 1 noname -0.0454 20 C15 10.4949 -13.5181 3.6854 C.2 1 noname -0.0584 21 C16 8.8100 -15.2200 2.9845 C.2 1 noname -0.0120 22 N3 11.5778 -12.7131 3.5685 N.3 1 noname -0.1051 23 C17 9.9659 -13.2451 4.9494 C.2 1 noname 0.0334 24 C18 11.6668 -11.9861 4.7065 C.2 1 noname 0.0129 25 C19 12.4788 -12.5631 2.5556 C.2 1 noname -0.0634 26 N4 10.6898 -12.3011 5.5664 N.2 1 noname -0.2185 27 C20 12.6737 -11.0301 4.8935 C.2 1 noname 0.0276 28 C21 13.5097 -11.6161 2.6826 C.2 1 noname -0.0170 29 C22 13.6066 -10.8401 3.8526 C.2 1 noname 0.0526 30 O4 14.6195 -9.9281 3.9026 O.3 1 noname -0.2656 31 C23 14.8035 -9.0341 5.0046 C.3 1 noname 0.0768 32 C24 16.0124 -8.1371 4.7207 C.3 1 noname 0.0703 33 O5 17.1843 -8.9381 4.6007 O.3 1 noname -0.3821 34 C25 18.3942 -8.2531 4.2928 C.3 1 noname 0.0357 35 H1 12.3491 -10.9315 -2.6384 H 1 noname 0.0574 36 H2 10.4112 -10.2535 2.2763 H 1 noname 0.0536 37 H3 11.4132 -9.0085 1.4983 H 1 noname 0.0536 38 H4 9.7532 -9.3095 0.9213 H 1 noname 0.0536 39 H5 13.0771 -12.1964 -0.1285 H 1 noname 0.1231 40 H6 10.4642 -12.7233 -1.1285 H 1 noname 0.0315 41 H7 10.6922 -12.5123 -2.8844 H 1 noname 0.0315 42 H8 14.2380 -13.8192 -1.2874 H 1 noname 0.0455 43 H9 13.9400 -12.9393 -2.8103 H 1 noname 0.0455 44 H10 12.0900 -14.3632 -2.8794 H 1 noname 0.0622 45 H11 10.8750 -16.3130 -2.5953 H 1 noname 0.0650 46 H12 8.9011 -17.6699 -2.2623 H 1 noname 0.0623 47 H13 7.4921 -16.6389 2.1665 H 1 noname 0.0630 48 H14 7.7041 -17.5958 -0.1643 H 1 noname 0.0629 49 H15 8.3130 -15.1680 3.8735 H 1 noname 0.0646 50 H16 9.1389 -13.6840 5.3544 H 1 noname 0.0861 51 H17 12.4197 -13.1120 1.6997 H 1 noname 0.0797 52 H18 12.7196 -10.4871 5.7555 H 1 noname 0.0687 53 H19 14.1806 -11.4881 1.9247 H 1 noname 0.0663 54 H20 14.9844 -9.5950 5.9226 H 1 noname 0.0596 55 H21 13.9195 -8.4061 5.1286 H 1 noname 0.0596 56 H22 15.8423 -7.5901 3.7927 H 1 noname 0.0590 57 H23 16.1333 -7.4271 5.5397 H 1 noname 0.0590 58 H24 19.2091 -8.9740 4.2268 H 1 noname 0.0529 59 H25 18.2952 -7.7381 3.3368 H 1 noname 0.0529 60 H26 18.6191 -7.5291 5.0758 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 35 1 8 5 36 1 9 5 37 1 10 5 38 1 11 6 8 1 12 6 39 1 13 7 9 1 14 7 40 1 15 7 41 1 16 8 9 1 17 8 42 1 18 8 43 1 19 9 10 1 20 9 44 1 21 10 11 1 22 11 12 1 23 11 13 2 24 12 14 2 25 12 15 1 26 13 16 1 27 13 45 1 28 14 17 1 29 15 18 2 30 15 19 1 31 16 19 2 32 16 46 1 33 17 20 1 34 17 21 2 35 18 21 1 36 18 47 1 37 19 48 1 38 20 22 1 39 20 23 2 40 21 49 1 41 22 24 1 42 22 25 1 43 23 26 1 44 23 50 1 45 24 27 1 46 24 26 2 47 25 28 2 48 25 51 1 49 27 29 2 50 27 52 1 51 28 29 1 52 28 53 1 53 29 30 1 54 30 31 1 55 31 32 1 56 31 54 1 57 31 55 1 58 32 33 1 59 32 56 1 60 32 57 1 61 33 34 1 62 34 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1