@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444111 66 72 1 SMALL USER_CHARGES @ATOM 1 O1 33.4142 -25.7235 3.1575 O.3 1 noname -0.3323 2 C1 32.3111 -24.9794 2.8685 C.2 1 noname 0.1218 3 C2 34.1741 -24.9635 3.9685 C.2 1 noname 0.0629 4 N1 32.3710 -23.7774 3.4836 N.2 1 noname -0.1858 5 C3 31.2530 -25.4214 2.0385 C.2 1 noname 0.0080 6 C4 33.5190 -23.7564 4.1706 C.2 1 noname 0.0458 7 C5 35.4141 -25.2264 4.5686 C.2 1 noname 0.0462 8 C6 30.1279 -24.6233 1.7315 C.2 1 noname 0.0683 9 C7 31.2959 -26.7184 1.4805 C.2 1 noname 0.0166 10 C8 34.0680 -22.7583 4.9886 C.2 1 noname 0.0107 11 C9 35.9900 -24.2294 5.3877 C.2 1 noname 0.0287 12 N2 29.1508 -25.1113 0.9336 N.2 1 noname -0.2529 13 N3 29.9568 -23.3723 2.1866 N.3 1 noname -0.1095 14 C10 30.2669 -27.2163 0.6486 C.2 1 noname -0.0273 15 C11 35.3120 -23.0073 5.6027 C.2 1 noname 0.0024 16 O2 37.1850 -24.4373 6.0058 O.3 1 noname -0.1696 17 C12 29.1818 -26.3513 0.3946 C.2 1 noname 0.0296 18 C13 30.3168 -28.5254 0.0976 C.2 1 noname 0.0130 19 C14 38.3540 -24.4673 5.2998 C.2 1 noname 0.0895 20 C15 29.3998 -29.1403 -0.7513 C.2 1 noname 0.0297 21 C16 31.2898 -29.5033 0.2787 C.2 1 noname -0.0662 22 N4 38.4380 -24.1762 3.9778 N.2 1 noname -0.1475 23 C17 39.5410 -24.7952 5.9658 C.2 1 noname 0.0333 24 N5 29.8147 -30.3843 -1.0362 N.2 1 noname -0.2932 25 N6 30.9358 -30.5953 -0.4212 N.3 1 noname -0.0213 26 N7 39.5689 -24.1922 3.3238 N.2 1 noname -0.1689 27 C18 40.7510 -24.8112 5.2579 C.2 1 noname 0.0119 28 C19 31.6687 -31.8143 -0.4822 C.3 1 noname -0.0220 29 C20 40.7719 -24.4962 3.8809 C.2 1 noname 0.0423 30 C21 30.8177 -32.9733 0.0638 C.3 1 noname -0.0199 31 C22 32.0797 -32.1213 -1.9322 C.3 1 noname -0.0199 32 C23 41.9499 -24.4741 3.0749 C.2 1 noname -0.0285 33 C24 31.5826 -34.2973 -0.0741 C.3 1 noname -0.0030 34 C25 32.7977 -33.4783 -1.9971 C.3 1 noname -0.0030 35 C26 43.2279 -24.8261 3.5770 C.2 1 noname -0.0317 36 C27 41.8678 -24.0861 1.7149 C.2 1 noname -0.0317 37 N8 31.9246 -34.5443 -1.4831 N.3 1 noname -0.3165 38 C28 44.3699 -24.7910 2.7590 C.2 1 noname -0.0524 39 C29 43.0068 -24.0490 0.8940 C.2 1 noname -0.0524 40 C30 44.2598 -24.4010 1.4160 C.2 1 noname -0.0498 41 H1 35.8890 -26.1174 4.4166 H 1 noname 0.0679 42 H2 32.0979 -27.3153 1.6886 H 1 noname 0.0638 43 H3 33.5779 -21.8752 5.1377 H 1 noname 0.0647 44 H4 29.1638 -22.8742 1.9356 H 1 noname 0.1258 45 H5 30.6238 -22.9652 2.7617 H 1 noname 0.1258 46 H6 35.7300 -22.2972 6.2037 H 1 noname 0.0651 47 H7 28.4027 -26.6442 -0.1953 H 1 noname 0.0846 48 H8 28.5407 -28.7223 -1.1082 H 1 noname 0.0863 49 H9 32.1308 -29.4173 0.8487 H 1 noname 0.0816 50 H10 39.5250 -25.0202 6.9609 H 1 noname 0.0668 51 H11 41.6040 -25.0472 5.7609 H 1 noname 0.0647 52 H12 32.5757 -31.7393 0.1228 H 1 noname 0.0527 53 H13 30.5886 -32.7943 1.1148 H 1 noname 0.0299 54 H14 29.8846 -33.0403 -0.4971 H 1 noname 0.0299 55 H15 31.1927 -32.1563 -2.5661 H 1 noname 0.0299 56 H16 32.7477 -31.3402 -2.2951 H 1 noname 0.0299 57 H17 30.9536 -35.1113 0.2858 H 1 noname 0.0428 58 H18 32.4916 -34.2612 0.5289 H 1 noname 0.0428 59 H19 33.0506 -33.6972 -3.0351 H 1 noname 0.0428 60 H20 33.7166 -33.4352 -1.4121 H 1 noname 0.0428 61 H21 43.3488 -25.1150 4.5470 H 1 noname 0.0629 62 H22 40.9698 -23.8220 1.3060 H 1 noname 0.0629 63 H23 32.4626 -35.4133 -1.5130 H 1 noname 0.1222 64 H24 45.2798 -25.0490 3.1421 H 1 noname 0.0622 65 H25 42.9228 -23.7660 -0.0829 H 1 noname 0.0622 66 H26 45.0888 -24.3729 0.8210 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 41 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 42 1 17 10 15 2 18 10 43 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 44 1 23 13 45 1 24 14 18 1 25 14 17 1 26 15 46 1 27 16 19 1 28 17 47 1 29 18 20 1 30 18 21 2 31 19 22 2 32 19 23 1 33 20 24 2 34 20 48 1 35 21 25 1 36 21 49 1 37 22 26 1 38 23 27 2 39 23 50 1 40 24 25 1 41 25 28 1 42 26 29 2 43 27 29 1 44 27 51 1 45 28 30 1 46 28 31 1 47 28 52 1 48 29 32 1 49 30 33 1 50 30 53 1 51 30 54 1 52 31 34 1 53 31 55 1 54 31 56 1 55 32 35 2 56 32 36 1 57 33 37 1 58 33 57 1 59 33 58 1 60 34 37 1 61 34 59 1 62 34 60 1 63 35 38 1 64 35 61 1 65 36 39 2 66 36 62 1 67 37 63 1 68 38 40 2 69 38 64 1 70 39 40 1 71 39 65 1 72 40 66 1 @SUBSTRUCTURE 1 noname 1