@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444103 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 28.5837 -20.1178 7.2911 O.2 1 noname -0.2779 2 C1 29.8127 -20.0778 7.0451 C.2 1 noname 0.0817 3 N1 30.3637 -20.9108 6.1181 N.3 1 noname -0.1370 4 C2 30.6338 -19.1857 7.7732 C.2 1 noname -0.0225 5 C3 29.7116 -21.8398 5.3711 C.2 1 noname 0.0006 6 C4 31.8718 -18.7436 7.2532 C.2 1 noname -0.0015 7 C5 30.2357 -18.7156 9.0443 C.2 1 noname -0.0015 8 C6 28.4395 -21.6107 4.7921 C.2 1 noname 0.0294 9 C7 30.3696 -23.0718 5.1431 C.2 1 noname -0.0151 10 C8 32.6868 -17.8645 7.9863 C.2 1 noname -0.0148 11 C9 31.0517 -17.8365 9.7774 C.2 1 noname -0.0148 12 C10 27.8525 -22.6327 4.0311 C.2 1 noname 0.0597 13 C11 29.7666 -24.0878 4.3741 C.2 1 noname 0.0054 14 C12 32.2877 -17.4045 9.2534 C.2 1 noname 0.0210 15 O2 26.6654 -22.6787 3.3961 O.3 1 noname -0.3284 16 C13 28.4975 -23.8438 3.8301 C.2 1 noname 0.0475 17 O3 33.1347 -16.5554 9.9054 O.3 1 noname -0.2748 18 C14 26.5923 -23.9087 2.8211 C.2 1 noname 0.1227 19 N2 27.7104 -24.6248 3.0811 N.2 1 noname -0.1851 20 C15 32.8536 -16.0374 11.2086 C.3 1 noname 0.0423 21 C16 25.5002 -24.3837 2.0581 C.2 1 noname 0.0080 22 C17 24.3501 -23.6036 1.8001 C.2 1 noname 0.0684 23 C18 25.5262 -25.6908 1.5211 C.2 1 noname 0.0166 24 N3 23.3380 -24.1166 1.0641 N.2 1 noname -0.2529 25 N4 24.1841 -22.3485 2.2472 N.3 1 noname -0.1095 26 C19 24.4601 -26.2157 0.7571 C.2 1 noname -0.0273 27 C20 23.3540 -25.3667 0.5451 C.2 1 noname 0.0296 28 C21 24.4941 -27.5348 0.2301 C.2 1 noname 0.0130 29 C22 25.4881 -28.4998 0.3751 C.2 1 noname 0.0297 30 C23 23.5380 -28.1778 -0.5498 C.2 1 noname -0.0662 31 N5 25.1280 -29.6188 -0.2728 N.2 1 noname -0.2932 32 N6 23.9690 -29.4218 -0.8198 N.3 1 noname -0.0213 33 C24 23.2659 -30.3918 -1.5888 C.3 1 noname -0.0220 34 C25 24.1019 -30.8198 -2.8078 C.3 1 noname -0.0199 35 C26 22.9458 -31.6269 -0.7297 C.3 1 noname -0.0199 36 C27 23.3648 -31.9188 -3.5878 C.3 1 noname -0.0030 37 C28 22.2467 -32.6909 -1.5887 C.3 1 noname -0.0030 38 N7 23.1037 -33.0769 -2.7198 N.3 1 noname -0.3165 39 H1 31.3267 -20.8757 6.0221 H 1 noname 0.1374 40 H2 32.1888 -19.0556 6.3342 H 1 noname 0.0631 41 H3 29.3456 -19.0136 9.4484 H 1 noname 0.0631 42 H4 27.9525 -20.7246 4.9211 H 1 noname 0.0667 43 H5 31.2926 -23.2358 5.5472 H 1 noname 0.0640 44 H6 33.5768 -17.5565 7.5943 H 1 noname 0.0650 45 H7 30.7416 -17.5155 10.6945 H 1 noname 0.0650 46 H8 30.2395 -24.9779 4.2191 H 1 noname 0.0646 47 H9 33.6766 -15.3933 11.5166 H 1 noname 0.0535 48 H10 31.9335 -15.4503 11.1936 H 1 noname 0.0535 49 H11 32.7566 -16.8534 11.9277 H 1 noname 0.0535 50 H12 26.3462 -26.2748 1.6961 H 1 noname 0.0638 51 H13 23.3690 -21.8695 2.0332 H 1 noname 0.1258 52 H14 24.8701 -21.9204 2.7813 H 1 noname 0.1258 53 H15 22.5479 -25.6776 0.0022 H 1 noname 0.0846 54 H16 26.3591 -28.3868 0.8932 H 1 noname 0.0863 55 H17 22.6519 -27.7817 -0.8658 H 1 noname 0.0816 56 H18 22.3238 -29.9728 -1.9498 H 1 noname 0.0527 57 H19 24.2649 -29.9597 -3.4578 H 1 noname 0.0299 58 H20 25.0669 -31.2038 -2.4748 H 1 noname 0.0299 59 H21 23.8698 -32.0438 -0.3246 H 1 noname 0.0299 60 H22 22.2927 -31.3388 0.0943 H 1 noname 0.0299 61 H23 23.9858 -32.2368 -4.4259 H 1 noname 0.0428 62 H24 22.4237 -31.5258 -3.9758 H 1 noname 0.0428 63 H25 22.0507 -33.5719 -0.9757 H 1 noname 0.0428 64 H26 21.2966 -32.2998 -1.9577 H 1 noname 0.0428 65 H27 22.5787 -33.7549 -3.2757 H 1 noname 0.1222 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 40 1 12 7 11 2 13 7 41 1 14 8 12 1 15 8 42 1 16 9 13 2 17 9 43 1 18 10 14 2 19 10 44 1 20 11 14 1 21 11 45 1 22 12 15 1 23 12 16 2 24 13 16 1 25 13 46 1 26 14 17 1 27 15 18 1 28 16 19 1 29 17 20 1 30 18 21 1 31 18 19 2 32 20 47 1 33 20 48 1 34 20 49 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 25 1 39 23 26 2 40 23 50 1 41 24 27 2 42 25 51 1 43 25 52 1 44 26 28 1 45 26 27 1 46 27 53 1 47 28 29 1 48 28 30 2 49 29 31 2 50 29 54 1 51 30 32 1 52 30 55 1 53 31 32 1 54 32 33 1 55 33 34 1 56 33 35 1 57 33 56 1 58 34 36 1 59 34 57 1 60 34 58 1 61 35 37 1 62 35 59 1 63 35 60 1 64 36 38 1 65 36 61 1 66 36 62 1 67 37 38 1 68 37 63 1 69 37 64 1 70 38 65 1 @SUBSTRUCTURE 1 noname 1