@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444127 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 27.9120 -16.0237 3.2611 O.3 1 noname -0.3265 2 C1 26.9009 -15.2137 2.8441 C.2 1 noname 0.1235 3 C2 28.6829 -15.2717 4.0691 C.2 1 noname 0.0541 4 N1 27.0299 -13.9776 3.3762 N.2 1 noname -0.1838 5 C3 25.8629 -15.6316 1.9772 C.2 1 noname 0.0080 6 C4 28.1308 -14.0026 4.1362 C.2 1 noname 0.0508 7 C5 29.8478 -15.5926 4.7751 C.2 1 noname 0.0079 8 C6 24.8189 -14.7796 1.5532 C.2 1 noname 0.0684 9 C7 25.8448 -16.9616 1.5012 C.2 1 noname 0.0166 10 C8 28.7208 -12.9946 4.9122 C.2 1 noname 0.0104 11 C9 30.4508 -14.5896 5.5602 C.2 1 noname -0.0265 12 N2 23.8558 -15.2506 0.7283 N.2 1 noname -0.2529 13 N3 24.7118 -13.4936 1.9243 N.3 1 noname -0.1095 14 C10 24.8318 -17.4415 0.6413 C.2 1 noname -0.0273 15 C11 29.9037 -13.2786 5.6463 C.2 1 noname -0.0207 16 C12 23.8278 -16.5235 0.2703 C.2 1 noname 0.0296 17 C13 24.8198 -18.7835 0.1744 C.2 1 noname 0.0130 18 C14 30.5237 -12.2745 6.4513 C.2 1 noname -0.0407 19 C15 25.7557 -19.7894 0.4044 C.2 1 noname 0.0297 20 C16 23.8667 -19.4124 -0.6195 C.2 1 noname -0.0662 21 C17 30.5206 -10.9135 6.0583 C.2 1 noname -0.0467 22 C18 31.1596 -12.6055 7.6723 C.2 1 noname -0.0467 23 N4 25.3667 -20.9163 -0.2135 N.2 1 noname -0.2932 24 N5 24.2437 -20.6864 -0.8184 N.3 1 noname -0.0213 25 C19 31.1266 -9.9255 6.8523 C.2 1 noname -0.0574 26 C20 31.7666 -11.6195 8.4683 C.2 1 noname -0.0574 27 C21 23.5227 -21.6523 -1.5754 C.3 1 noname -0.0220 28 C22 31.7505 -10.2775 8.0584 C.2 1 noname -0.0596 29 C23 24.3736 -22.1582 -2.7533 C.3 1 noname -0.0199 30 C24 23.1246 -22.8422 -0.6854 C.3 1 noname -0.0199 31 C25 23.6076 -23.2462 -3.5202 C.3 1 noname -0.0030 32 C26 22.4086 -23.9092 -1.5273 C.3 1 noname -0.0030 33 N6 23.2785 -24.3641 -2.6222 N.3 1 noname -0.3165 34 H1 30.2508 -16.5285 4.7202 H 1 noname 0.0651 35 H2 26.5888 -17.5965 1.7953 H 1 noname 0.0638 36 H3 28.2818 -12.0736 4.9493 H 1 noname 0.0652 37 H4 31.3057 -14.8245 6.0652 H 1 noname 0.0630 38 H5 23.9708 -12.9606 1.5983 H 1 noname 0.1258 39 H6 25.3718 -13.0986 2.5143 H 1 noname 0.1258 40 H7 23.0657 -16.8015 -0.3485 H 1 noname 0.0846 41 H8 26.6097 -19.6974 0.9544 H 1 noname 0.0863 42 H9 23.0157 -18.9864 -0.9894 H 1 noname 0.0816 43 H10 30.0826 -10.6295 5.1804 H 1 noname 0.0629 44 H11 31.1756 -13.5714 8.0023 H 1 noname 0.0629 45 H12 31.1146 -8.9505 6.5504 H 1 noname 0.0622 46 H13 32.2155 -11.8784 9.3473 H 1 noname 0.0622 47 H14 22.6097 -21.2072 -1.9803 H 1 noname 0.0527 48 H15 32.1895 -9.5604 8.6364 H 1 noname 0.0622 49 H16 25.3105 -22.5742 -2.3803 H 1 noname 0.0299 50 H17 24.5946 -21.3282 -3.4262 H 1 noname 0.0299 51 H18 24.0166 -23.2812 -0.2363 H 1 noname 0.0299 52 H19 22.4586 -22.4982 0.1056 H 1 noname 0.0299 53 H20 22.6936 -22.8251 -3.9412 H 1 noname 0.0428 54 H21 24.2325 -23.6171 -4.3332 H 1 noname 0.0428 55 H22 22.1656 -24.7601 -0.8913 H 1 noname 0.0428 56 H23 21.4836 -23.4972 -1.9333 H 1 noname 0.0428 57 H24 22.7405 -25.0391 -3.1701 H 1 noname 0.1222 @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 34 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 35 1 17 10 15 2 18 10 36 1 19 11 15 1 20 11 37 1 21 12 16 2 22 13 38 1 23 13 39 1 24 14 17 1 25 14 16 1 26 15 18 1 27 16 40 1 28 17 19 1 29 17 20 2 30 18 21 2 31 18 22 1 32 19 23 2 33 19 41 1 34 20 24 1 35 20 42 1 36 21 25 1 37 21 43 1 38 22 26 2 39 22 44 1 40 23 24 1 41 24 27 1 42 25 28 2 43 25 45 1 44 26 28 1 45 26 46 1 46 27 29 1 47 27 30 1 48 27 47 1 49 28 48 1 50 29 31 1 51 29 49 1 52 29 50 1 53 30 32 1 54 30 51 1 55 30 52 1 56 31 33 1 57 31 53 1 58 31 54 1 59 32 33 1 60 32 55 1 61 32 56 1 62 33 57 1 @SUBSTRUCTURE 1 noname 1