@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439164 47 51 1 SMALL USER_CHARGES @ATOM 1 N1 3.1174 -23.4614 0.3460 N.2 1 noname -0.2492 2 C1 4.4294 -23.6824 0.1070 C.2 1 noname 0.0690 3 C2 2.7224 -22.4884 1.2101 C.2 1 noname 0.0134 4 N2 5.0104 -24.5684 -0.7089 N.3 1 noname -0.0338 5 C3 5.4184 -22.9333 0.7351 C.2 1 noname -0.0009 6 C4 3.6674 -21.6683 1.8801 C.2 1 noname -0.0334 7 C5 6.3424 -24.4163 -0.6308 C.2 1 noname -0.0951 8 C6 6.6544 -23.4013 0.2801 C.2 1 noname -0.0124 9 C7 5.0383 -21.9083 1.6201 C.2 1 noname -0.0098 10 C8 3.2593 -20.6412 2.7752 C.2 1 noname 0.0125 11 C9 7.9564 -22.9773 0.6262 C.2 1 noname 0.0139 12 C10 1.9682 -20.2912 3.1622 C.2 1 noname 0.0293 13 C11 4.0573 -19.7422 3.4762 C.2 1 noname -0.0685 14 C12 9.1403 -23.2342 -0.0557 C.2 1 noname 0.0299 15 C13 8.3643 -22.2232 1.7183 C.2 1 noname -0.0607 16 N3 2.0182 -19.2621 4.0253 N.2 1 noname -0.2950 17 N4 3.2602 -18.9441 4.2043 N.3 1 noname -0.0247 18 N5 10.1623 -22.6452 0.5873 N.2 1 noname -0.2925 19 N6 9.6943 -22.0431 1.6363 N.3 1 noname -0.0171 20 C14 3.7082 -17.8991 5.0493 C.3 1 noname -0.0380 21 C15 10.4883 -21.3131 2.5664 C.3 1 noname 0.0006 22 C16 10.0952 -19.8890 2.6204 C.2 1 noname -0.0513 23 C17 9.5402 -19.3389 3.7935 C.2 1 noname -0.0662 24 C18 10.2502 -19.0709 1.4825 C.2 1 noname -0.0883 25 C19 9.1341 -17.9929 3.8265 C.2 1 noname -0.0353 26 C20 9.8511 -17.7239 1.5155 C.2 1 noname -0.0639 27 N7 8.5940 -17.4808 4.9446 N.3 1 noname -0.1556 28 C21 9.2911 -17.1858 2.6865 C.2 1 noname -0.0753 29 H1 1.7213 -22.3564 1.3611 H 1 noname 0.0846 30 H2 4.5443 -25.2103 -1.2669 H 1 noname 0.1537 31 H3 7.0213 -24.9713 -1.1528 H 1 noname 0.0796 32 H4 5.7533 -21.3352 2.0632 H 1 noname 0.0637 33 H5 1.1072 -20.7392 2.8473 H 1 noname 0.0863 34 H6 5.0763 -19.6881 3.4473 H 1 noname 0.0815 35 H7 9.2253 -23.7732 -0.9177 H 1 noname 0.0863 36 H8 7.7723 -21.8671 2.4663 H 1 noname 0.0816 37 H9 2.8542 -17.4080 5.5194 H 1 noname 0.0453 38 H10 4.3552 -18.3050 5.8284 H 1 noname 0.0453 39 H11 4.2632 -17.1630 4.4654 H 1 noname 0.0453 40 H12 11.5382 -21.3770 2.2754 H 1 noname 0.0540 41 H13 10.3832 -21.7790 3.5484 H 1 noname 0.0540 42 H14 9.4201 -19.9249 4.6206 H 1 noname 0.0642 43 H15 10.6471 -19.4589 0.6255 H 1 noname 0.0626 44 H16 9.9631 -17.1388 0.6875 H 1 noname 0.0623 45 H17 8.3090 -16.5538 4.9656 H 1 noname 0.1242 46 H18 8.4880 -18.0368 5.7317 H 1 noname 0.1242 47 H19 8.9970 -16.2078 2.7036 H 1 noname 0.0639 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 29 1 7 4 7 1 8 4 30 1 9 5 8 1 10 5 9 2 11 6 10 1 12 6 9 1 13 7 8 2 14 7 31 1 15 8 11 1 16 9 32 1 17 10 12 1 18 10 13 2 19 11 14 1 20 11 15 2 21 12 16 2 22 12 33 1 23 13 17 1 24 13 34 1 25 14 18 2 26 14 35 1 27 15 19 1 28 15 36 1 29 16 17 1 30 17 20 1 31 18 19 1 32 19 21 1 33 20 37 1 34 20 38 1 35 20 39 1 36 21 22 1 37 21 40 1 38 21 41 1 39 22 23 2 40 22 24 1 41 23 25 1 42 23 42 1 43 24 26 2 44 24 43 1 45 25 27 1 46 25 28 2 47 26 28 1 48 26 44 1 49 27 45 1 50 27 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1