@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444097 61 67 1 SMALL USER_CHARGES @ATOM 1 O1 20.9056 -20.1061 3.2438 O.3 1 noname -0.3368 2 C1 19.8955 -19.3010 2.8178 C.2 1 noname 0.1216 3 C2 21.6826 -19.3580 4.0558 C.2 1 noname 0.0617 4 N1 20.0195 -18.0669 3.3508 N.2 1 noname -0.1862 5 C3 18.8664 -19.7210 1.9418 C.2 1 noname 0.0080 6 C4 22.8536 -19.6950 4.7719 C.2 1 noname 0.0529 7 C5 21.1155 -18.0909 4.1169 C.2 1 noname 0.0410 8 C6 17.8243 -18.8689 1.5138 C.2 1 noname 0.0684 9 C7 18.8564 -21.0481 1.4588 C.2 1 noname 0.0166 10 C8 23.4326 -18.6629 5.5610 C.2 1 noname 0.0268 11 C9 23.4046 -21.0050 4.6940 C.2 1 noname -0.0229 12 C10 21.6845 -17.0778 4.8969 C.2 1 noname 0.0011 13 N2 16.8702 -19.3369 0.6768 N.2 1 noname -0.2529 14 N3 17.7093 -17.5848 1.8879 N.3 1 noname -0.1095 15 C11 17.8543 -21.5240 0.5828 C.2 1 noname -0.0273 16 O2 24.5736 -18.8689 6.2621 O.3 1 noname -0.2808 17 C12 22.8535 -17.3758 5.6211 C.2 1 noname -0.0050 18 C13 23.5056 -21.6720 3.4449 C.2 1 noname -0.0102 19 C14 23.8536 -21.6760 5.8651 C.2 1 noname -0.0265 20 C15 16.8502 -20.6069 0.2088 C.2 1 noname 0.0296 21 C16 17.8543 -22.8601 0.0978 C.2 1 noname 0.0130 22 C17 24.0466 -22.9661 3.4040 C.2 1 noname -0.0512 23 C18 24.3936 -22.9771 5.8091 C.2 1 noname -0.0230 24 C19 18.7943 -23.8621 0.3199 C.2 1 noname 0.0297 25 C20 16.9152 -23.4800 -0.7201 C.2 1 noname -0.0662 26 N4 24.2576 -23.8071 2.3830 N.3 1 noname -0.0153 27 C21 24.4786 -23.5991 4.5561 C.2 1 noname 0.0066 28 N5 18.4242 -24.9791 -0.3270 N.2 1 noname -0.2932 29 N6 17.3062 -24.7451 -0.9421 N.3 1 noname -0.0213 30 N7 24.7876 -24.9161 2.8110 N.2 1 noname -0.2950 31 C22 24.9456 -24.8381 4.1481 C.2 1 noname 0.0271 32 C23 16.6081 -25.6981 -1.7371 C.3 1 noname -0.0220 33 C24 17.4771 -26.1411 -2.9271 C.3 1 noname -0.0199 34 C25 16.2300 -26.9292 -0.8940 C.3 1 noname -0.0199 35 C26 16.7450 -27.2211 -3.7361 C.3 1 noname -0.0030 36 C27 15.5459 -27.9802 -1.7790 C.3 1 noname -0.0030 37 N8 16.4350 -28.3771 -2.8820 N.3 1 noname -0.3165 38 H1 19.5994 -21.6830 1.7558 H 1 noname 0.0638 39 H2 21.2634 -16.1487 4.9390 H 1 noname 0.0647 40 H3 16.9702 -17.0527 1.5579 H 1 noname 0.1258 41 H4 18.3623 -17.1897 2.4860 H 1 noname 0.1258 42 H5 24.8946 -18.0898 6.7622 H 1 noname 0.2182 43 H6 23.2875 -16.6497 6.1931 H 1 noname 0.0651 44 H7 23.2015 -21.2250 2.5789 H 1 noname 0.0649 45 H8 23.7806 -21.2210 6.7772 H 1 noname 0.0629 46 H9 16.0961 -20.8799 -0.4211 H 1 noname 0.0846 47 H10 24.7115 -23.4501 6.6562 H 1 noname 0.0630 48 H11 19.6413 -23.7740 0.8819 H 1 noname 0.0863 49 H12 16.0671 -23.0520 -1.0951 H 1 noname 0.0816 50 H13 24.0445 -23.6171 1.4559 H 1 noname 0.1754 51 H14 25.3385 -25.5621 4.7491 H 1 noname 0.0863 52 H15 15.6890 -25.2580 -2.1310 H 1 noname 0.0527 53 H16 17.6811 -25.2830 -3.5681 H 1 noname 0.0299 54 H17 18.4221 -26.5461 -2.5620 H 1 noname 0.0299 55 H18 17.1281 -27.3631 -0.4519 H 1 noname 0.0299 56 H19 15.5499 -26.6291 -0.0959 H 1 noname 0.0299 57 H20 17.3850 -27.5471 -4.5561 H 1 noname 0.0428 58 H21 15.8239 -26.8081 -4.1521 H 1 noname 0.0428 59 H22 15.3159 -28.8592 -1.1759 H 1 noname 0.0428 60 H23 14.6148 -27.5751 -2.1800 H 1 noname 0.0428 61 H24 15.9189 -29.0452 -3.4570 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 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 38 1 17 10 16 1 18 10 17 2 19 11 18 2 20 11 19 1 21 12 17 1 22 12 39 1 23 13 20 2 24 14 40 1 25 14 41 1 26 15 21 1 27 15 20 1 28 16 42 1 29 17 43 1 30 18 22 1 31 18 44 1 32 19 23 2 33 19 45 1 34 20 46 1 35 21 24 1 36 21 25 2 37 22 26 1 38 22 27 2 39 23 27 1 40 23 47 1 41 24 28 2 42 24 48 1 43 25 29 1 44 25 49 1 45 26 30 1 46 26 50 1 47 27 31 1 48 28 29 1 49 29 32 1 50 30 31 2 51 31 51 1 52 32 33 1 53 32 34 1 54 32 52 1 55 33 35 1 56 33 53 1 57 33 54 1 58 34 36 1 59 34 55 1 60 34 56 1 61 35 37 1 62 35 57 1 63 35 58 1 64 36 37 1 65 36 59 1 66 36 60 1 67 37 61 1 @SUBSTRUCTURE 1 noname 1