@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441567 59 64 1 SMALL USER_CHARGES @ATOM 1 N1 19.1710 -4.3470 0.4429 N.2 1 noname -0.2514 2 C1 20.2850 -5.1119 0.4830 C.2 1 noname 0.0615 3 C2 17.9370 -4.9180 0.4700 C.2 1 noname 0.0063 4 N2 21.5709 -4.7439 0.4821 N.3 1 noname -0.0437 5 C3 20.2150 -6.4989 0.5471 C.2 1 noname -0.0019 6 C4 17.7750 -6.3259 0.5560 C.2 1 noname -0.0365 7 C5 22.3319 -5.8488 0.5441 C.2 1 noname -0.1062 8 C6 21.5239 -6.9918 0.5721 C.2 1 noname -0.0149 9 C7 18.9519 -7.1148 0.5991 C.2 1 noname -0.0170 10 C8 16.4810 -6.9248 0.5951 C.2 1 noname -0.0389 11 C9 21.9828 -8.3357 0.6151 C.2 1 noname -0.0311 12 C10 16.2359 -8.0848 1.3691 C.2 1 noname -0.0436 13 C11 15.4009 -6.3848 -0.1428 C.2 1 noname -0.0436 14 C12 23.1877 -8.6536 1.2931 C.2 1 noname -0.0232 15 C13 21.2688 -9.3786 -0.0327 C.2 1 noname -0.0327 16 C14 14.9659 -8.6827 1.4011 C.2 1 noname -0.0480 17 C15 14.1299 -6.9847 -0.1157 C.2 1 noname -0.0480 18 C16 23.6257 -9.9866 1.3202 C.2 1 noname -0.0315 19 C17 21.7197 -10.7136 0.0022 C.2 1 noname -0.0386 20 C18 13.9039 -8.1407 0.6542 C.2 1 noname -0.0462 21 C19 22.9066 -10.9975 0.6903 C.2 1 noname -0.0856 22 C20 24.7376 -10.5785 1.8992 C.2 1 noname -0.0386 23 C21 12.5789 -8.7897 0.6802 C.3 1 noname 0.0235 24 N3 23.5476 -12.1614 0.8733 N.3 1 noname -0.0771 25 C22 24.6576 -11.9364 1.6003 C.2 1 noname -0.1116 26 N4 12.6479 -10.1946 0.2193 N.3 1 noname -0.2965 27 C23 12.8808 -10.2775 -1.2385 C.3 1 noname 0.0114 28 C24 11.3899 -10.8915 0.5513 C.3 1 noname 0.0114 29 C25 12.9658 -11.7475 -1.6725 C.3 1 noname 0.0108 30 C26 11.4708 -12.3614 0.1164 C.3 1 noname 0.0108 31 N5 11.7107 -12.4454 -1.3364 N.3 1 noname -0.3037 32 C27 11.7967 -13.8563 -1.7504 C.3 1 noname -0.0132 33 H1 17.1220 -4.3049 0.4460 H 1 noname 0.0846 34 H2 21.8959 -3.8309 0.4461 H 1 noname 0.1537 35 H3 23.3528 -5.8468 0.5511 H 1 noname 0.0796 36 H4 18.8889 -8.1307 0.6651 H 1 noname 0.0637 37 H5 16.9819 -8.5027 1.9271 H 1 noname 0.0629 38 H6 15.5329 -5.5548 -0.7217 H 1 noname 0.0629 39 H7 23.7327 -7.9326 1.7692 H 1 noname 0.0636 40 H8 20.4188 -9.1736 -0.5576 H 1 noname 0.0629 41 H9 14.8159 -9.5196 1.9652 H 1 noname 0.0626 42 H10 13.3719 -6.5797 -0.6657 H 1 noname 0.0626 43 H11 21.1977 -11.4545 -0.4677 H 1 noname 0.0642 44 H12 25.4705 -10.1145 2.4372 H 1 noname 0.0642 45 H13 11.8619 -8.2396 0.0653 H 1 noname 0.0481 46 H14 12.2209 -8.7676 1.7123 H 1 noname 0.0481 47 H15 23.2585 -13.0234 0.5353 H 1 noname 0.1522 48 H16 25.3325 -12.6474 1.8863 H 1 noname 0.0789 49 H17 12.0688 -9.7885 -1.7795 H 1 noname 0.0444 50 H18 13.8217 -9.7895 -1.4955 H 1 noname 0.0444 51 H19 10.5478 -10.4125 0.0474 H 1 noname 0.0444 52 H20 11.2248 -10.8584 1.6293 H 1 noname 0.0444 53 H21 13.8097 -12.2214 -1.1685 H 1 noname 0.0443 54 H22 13.1287 -11.7854 -2.7504 H 1 noname 0.0443 55 H23 10.5278 -12.8524 0.3594 H 1 noname 0.0443 56 H24 12.2788 -12.8524 0.6624 H 1 noname 0.0443 57 H25 10.8617 -14.3653 -1.5143 H 1 noname 0.0394 58 H26 11.9647 -13.9133 -2.8263 H 1 noname 0.0394 59 H27 12.6176 -14.3563 -1.2333 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 33 1 7 4 7 1 8 4 34 1 9 5 8 1 10 5 9 2 11 6 10 1 12 6 9 1 13 7 8 2 14 7 35 1 15 8 11 1 16 9 36 1 17 10 12 2 18 10 13 1 19 11 14 2 20 11 15 1 21 12 16 1 22 12 37 1 23 13 17 2 24 13 38 1 25 14 18 1 26 14 39 1 27 15 19 2 28 15 40 1 29 16 20 2 30 16 41 1 31 17 20 1 32 17 42 1 33 18 21 2 34 18 22 1 35 19 21 1 36 19 43 1 37 20 23 1 38 21 24 1 39 22 25 2 40 22 44 1 41 23 26 1 42 23 45 1 43 23 46 1 44 24 25 1 45 24 47 1 46 25 48 1 47 26 27 1 48 26 28 1 49 27 29 1 50 27 49 1 51 27 50 1 52 28 30 1 53 28 51 1 54 28 52 1 55 29 31 1 56 29 53 1 57 29 54 1 58 30 31 1 59 30 55 1 60 30 56 1 61 31 32 1 62 32 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1