@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444101 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 16.6450 -2.8197 3.2607 O.3 1 noname -0.3258 2 C1 15.6650 -2.0046 2.7828 C.2 1 noname 0.1235 3 C2 17.3820 -2.0636 4.0988 C.2 1 noname 0.0573 4 N1 15.7809 -0.7626 3.3038 N.2 1 noname -0.1846 5 C3 14.6670 -2.4206 1.8698 C.2 1 noname 0.0080 6 C4 16.8410 -0.7885 4.1188 C.2 1 noname 0.0464 7 C5 18.5100 -2.3886 4.8658 C.2 1 noname 0.0157 8 C6 13.6549 -1.5605 1.3878 C.2 1 noname 0.0684 9 C7 14.6559 -3.7545 1.4038 C.2 1 noname 0.0166 10 C8 17.4029 0.2214 4.9099 C.2 1 noname 0.0014 11 C9 19.1109 -1.3945 5.6829 C.2 1 noname -0.0191 12 N2 12.7288 -2.0275 0.5189 N.2 1 noname -0.2529 13 N3 13.5418 -0.2714 1.7429 N.3 1 noname -0.1095 14 C10 13.6808 -4.2295 0.4979 C.2 1 noname -0.0273 15 C11 18.5359 -0.0914 5.6869 C.2 1 noname -0.0293 16 C12 20.2589 -1.6935 6.4789 C.2 1 noname -0.0520 17 C13 12.7078 -3.3034 0.0699 C.2 1 noname 0.0296 18 C14 13.6768 -5.5755 0.0399 C.2 1 noname 0.0130 19 C15 20.4419 -2.9745 7.0540 C.2 1 noname -0.0360 20 C16 21.2569 -0.7194 6.7240 C.2 1 noname -0.0360 21 C17 12.7677 -6.1964 -0.8129 C.2 1 noname 0.0297 22 C18 14.5797 -6.5904 0.3370 C.2 1 noname -0.0662 23 C19 21.5688 -3.2674 7.8400 C.2 1 noname -0.0263 24 C20 22.3848 -1.0104 7.5110 C.2 1 noname -0.0263 25 N4 13.1227 -7.4794 -0.9919 N.2 1 noname -0.2932 26 N5 14.1987 -7.7084 -0.3069 N.3 1 noname -0.0213 27 C21 22.5498 -2.2903 8.0770 C.2 1 noname 0.0027 28 C22 14.8576 -8.9693 -0.2718 C.3 1 noname -0.0220 29 O2 23.6137 -2.6473 8.8551 O.3 1 noname -0.2772 30 C23 16.2776 -8.8753 -0.8588 C.3 1 noname -0.0199 31 C24 14.9296 -9.5333 1.1601 C.3 1 noname -0.0199 32 C25 24.6647 -1.7353 9.1861 C.3 1 noname 0.0423 33 C26 16.9595 -10.2493 -0.7928 C.3 1 noname -0.0030 34 C27 15.6676 -10.8803 1.1522 C.3 1 noname -0.0030 35 N6 17.0215 -10.7202 0.5992 N.3 1 noname -0.3165 36 H1 18.8879 -3.3355 4.8169 H 1 noname 0.0657 37 H2 15.3769 -4.3965 1.7389 H 1 noname 0.0638 38 H3 16.9999 1.1585 4.9249 H 1 noname 0.0646 39 H4 12.8238 0.2665 1.3759 H 1 noname 0.1258 40 H5 14.1748 0.1225 2.3629 H 1 noname 0.1258 41 H6 18.9328 0.6445 6.2720 H 1 noname 0.0629 42 H7 11.9737 -3.5764 -0.5849 H 1 noname 0.0846 43 H8 19.7448 -3.7084 6.9180 H 1 noname 0.0630 44 H9 21.1788 0.2155 6.3220 H 1 noname 0.0630 45 H10 11.9537 -5.7574 -1.2419 H 1 noname 0.0863 46 H11 15.3977 -6.5114 0.9420 H 1 noname 0.0816 47 H12 21.6738 -4.1973 8.2460 H 1 noname 0.0650 48 H13 23.0848 -0.2854 7.6661 H 1 noname 0.0650 49 H14 14.2876 -9.6743 -0.8818 H 1 noname 0.0527 50 H15 16.2195 -8.5492 -1.8978 H 1 noname 0.0299 51 H16 16.8685 -8.1563 -0.2908 H 1 noname 0.0299 52 H17 15.4666 -8.8392 1.8072 H 1 noname 0.0299 53 H18 13.9206 -9.6752 1.5471 H 1 noname 0.0299 54 H19 25.3887 -2.2472 9.8192 H 1 noname 0.0535 55 H20 25.1687 -1.3932 8.2812 H 1 noname 0.0535 56 H21 24.2646 -0.8782 9.7302 H 1 noname 0.0535 57 H22 16.4065 -10.9642 -1.4027 H 1 noname 0.0428 58 H23 17.9735 -10.1622 -1.1827 H 1 noname 0.0428 59 H24 15.7445 -11.2502 2.1752 H 1 noname 0.0428 60 H25 15.1065 -11.6032 0.5572 H 1 noname 0.0428 61 H26 17.4485 -11.6492 0.5812 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 36 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 37 1 17 10 15 2 18 10 38 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 39 1 23 13 40 1 24 14 18 1 25 14 17 1 26 15 41 1 27 16 19 2 28 16 20 1 29 17 42 1 30 18 21 1 31 18 22 2 32 19 23 1 33 19 43 1 34 20 24 2 35 20 44 1 36 21 25 2 37 21 45 1 38 22 26 1 39 22 46 1 40 23 27 2 41 23 47 1 42 24 27 1 43 24 48 1 44 25 26 1 45 26 28 1 46 27 29 1 47 28 30 1 48 28 31 1 49 28 49 1 50 29 32 1 51 30 33 1 52 30 50 1 53 30 51 1 54 31 34 1 55 31 52 1 56 31 53 1 57 32 54 1 58 32 55 1 59 32 56 1 60 33 35 1 61 33 57 1 62 33 58 1 63 34 35 1 64 34 59 1 65 34 60 1 66 35 61 1 @SUBSTRUCTURE 1 noname 1