@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443152 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 8.3589 -17.2190 -3.0504 O.2 1 noname -0.2593 2 C1 9.2589 -16.4609 -3.4884 C.2 1 noname 0.1184 3 N1 10.5718 -16.7619 -3.3803 N.3 1 noname -0.1274 4 C2 8.8928 -15.2679 -4.1133 C.2 1 noname 0.0167 5 C3 11.0277 -17.9218 -2.8573 C.2 1 noname -0.0182 6 N2 9.7378 -14.3629 -4.6463 N.2 1 noname -0.1876 7 N3 7.6288 -14.8529 -4.2653 N.3 1 noname 0.0350 8 C4 11.0137 -18.1908 -1.4673 C.2 1 noname -0.0182 9 C5 11.5127 -18.8858 -3.7593 C.2 1 noname -0.0328 10 C6 8.9767 -13.3689 -5.1302 C.2 1 noname 0.0621 11 C7 7.6437 -13.6708 -4.8852 C.2 1 noname 0.0075 12 C8 10.5387 -17.2758 -0.5362 C.2 1 noname -0.0420 13 C9 11.4847 -19.4417 -1.0222 C.2 1 noname -0.0432 14 C10 11.9436 -20.1337 -3.2962 C.2 1 noname -0.0549 15 C11 6.6067 -12.9588 -5.1782 C.1 1 noname 0.0796 16 C12 11.1306 -16.0748 -0.4232 C.2 1 noname -0.0645 17 C13 9.3946 -17.6478 0.2857 C.3 1 noname -0.0270 18 C14 11.9346 -20.4357 -1.9172 C.2 1 noname -0.0504 19 N4 5.6807 -12.3308 -5.4351 N.1 1 noname -0.1742 20 C15 10.7156 -15.0497 0.5037 C.3 1 noname -0.0293 21 C16 9.1126 -16.6887 1.4577 C.3 1 noname -0.0437 22 C17 12.3815 -21.7587 -1.3751 C.3 1 noname 0.0245 23 C18 9.2745 -15.2217 1.0258 C.3 1 noname -0.0316 24 C19 11.2425 -22.4356 -0.5721 C.3 1 noname 0.0075 25 C20 12.8405 -22.7716 -2.4511 C.3 1 noname -0.0546 26 C21 13.5835 -21.5616 -0.4231 C.3 1 noname -0.0546 27 C22 9.0585 -14.3017 2.2408 C.3 1 noname -0.0596 28 C23 8.2465 -14.8517 -0.0621 C.3 1 noname -0.0596 29 N5 10.0875 -22.7235 -1.4551 N.3 1 noname -0.2998 30 C24 8.8725 -21.9725 -1.0780 C.3 1 noname 0.0111 31 C25 9.8025 -24.1685 -1.5140 C.3 1 noname 0.0111 32 C26 7.7564 -22.2514 -2.0959 C.3 1 noname 0.0112 33 C27 8.6814 -24.4354 -2.5250 C.3 1 noname 0.0112 34 N6 7.4644 -23.6974 -2.1319 N.3 1 noname -0.2984 35 C28 6.3474 -23.9883 -3.0519 C.3 1 noname 0.0216 36 C29 5.6793 -25.3103 -2.6528 C.3 1 noname 0.0559 37 O2 4.5653 -25.5612 -3.4997 O.3 1 noname -0.3949 38 H1 11.2138 -16.1409 -3.7613 H 1 noname 0.1375 39 H2 6.8438 -15.3338 -3.9602 H 1 noname 0.1552 40 H3 11.5287 -18.6888 -4.7612 H 1 noname 0.0639 41 H4 9.3256 -12.5308 -5.5972 H 1 noname 0.0868 42 H5 11.4856 -19.6437 -0.0222 H 1 noname 0.0632 43 H6 12.2666 -20.8207 -3.9762 H 1 noname 0.0626 44 H7 11.9155 -15.8677 -0.9921 H 1 noname 0.0579 45 H8 9.5456 -18.6367 0.7197 H 1 noname 0.0316 46 H9 8.5066 -17.6907 -0.3482 H 1 noname 0.0316 47 H10 11.4085 -15.0707 1.3468 H 1 noname 0.0315 48 H11 10.8005 -14.0777 0.0168 H 1 noname 0.0315 49 H12 9.8195 -16.9007 2.2618 H 1 noname 0.0275 50 H13 8.1006 -16.8577 1.8288 H 1 noname 0.0275 51 H14 11.6295 -23.3625 -0.1411 H 1 noname 0.0439 52 H15 10.9405 -21.8015 0.2638 H 1 noname 0.0439 53 H16 13.1314 -23.7085 -1.9711 H 1 noname 0.0240 54 H17 13.6974 -22.3806 -3.0010 H 1 noname 0.0240 55 H18 12.0274 -22.9786 -3.1480 H 1 noname 0.0240 56 H19 14.4014 -21.0626 -0.9470 H 1 noname 0.0240 57 H20 13.9374 -22.5295 -0.0630 H 1 noname 0.0240 58 H21 13.2955 -20.9616 0.4418 H 1 noname 0.0240 59 H22 8.0564 -14.4486 2.6448 H 1 noname 0.0236 60 H23 9.1734 -13.2586 1.9419 H 1 noname 0.0236 61 H24 9.7924 -14.5326 3.0148 H 1 noname 0.0236 62 H25 8.3804 -13.8116 -0.3600 H 1 noname 0.0236 63 H26 7.2355 -14.9836 0.3249 H 1 noname 0.0236 64 H27 8.3755 -15.4856 -0.9380 H 1 noname 0.0236 65 H28 9.0794 -20.9025 -1.0780 H 1 noname 0.0443 66 H29 8.5354 -22.2694 -0.0830 H 1 noname 0.0443 67 H30 9.5004 -24.5374 -0.5310 H 1 noname 0.0443 68 H31 10.6954 -24.7044 -1.8380 H 1 noname 0.0443 69 H32 6.8624 -21.7034 -1.7929 H 1 noname 0.0443 70 H33 8.0694 -21.9044 -3.0829 H 1 noname 0.0443 71 H34 8.4854 -25.5063 -2.5459 H 1 noname 0.0443 72 H35 9.0124 -24.1154 -3.5149 H 1 noname 0.0443 73 H36 5.5933 -23.2023 -2.9858 H 1 noname 0.0454 74 H37 6.7013 -24.0463 -4.0838 H 1 noname 0.0454 75 H38 6.3903 -26.1322 -2.7438 H 1 noname 0.0576 76 H39 5.3393 -25.2392 -1.6178 H 1 noname 0.0576 77 H40 4.0823 -26.3872 -3.2877 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 38 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 39 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 40 1 17 10 11 2 18 10 41 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 42 1 24 14 18 1 25 14 43 1 26 15 19 3 27 16 20 1 28 16 44 1 29 17 21 1 30 17 45 1 31 17 46 1 32 18 22 1 33 20 23 1 34 20 47 1 35 20 48 1 36 21 23 1 37 21 49 1 38 21 50 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 26 56 1 51 26 57 1 52 26 58 1 53 27 59 1 54 27 60 1 55 27 61 1 56 28 62 1 57 28 63 1 58 28 64 1 59 29 30 1 60 29 31 1 61 30 32 1 62 30 65 1 63 30 66 1 64 31 33 1 65 31 67 1 66 31 68 1 67 32 34 1 68 32 69 1 69 32 70 1 70 33 34 1 71 33 71 1 72 33 72 1 73 34 35 1 74 35 36 1 75 35 73 1 76 35 74 1 77 36 37 1 78 36 75 1 79 36 76 1 80 37 77 1 @SUBSTRUCTURE 1 noname 1