@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439929 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 19.2123 -15.1514 0.3568 S.3 1 noname -0.1998 2 C1 17.6392 -14.4383 0.5198 C.2 1 noname 0.0381 3 C2 19.8733 -13.5543 0.3898 C.2 1 noname 0.0198 4 C3 16.4461 -15.1903 0.5948 C.2 1 noname 0.0011 5 C4 17.6272 -13.0322 0.5539 C.2 1 noname 0.0191 6 C5 18.9302 -12.5232 0.4939 C.2 1 noname 0.0013 7 C6 21.2493 -13.2802 0.3259 C.2 1 noname -0.0230 8 C7 16.4620 -16.6093 0.6009 C.2 1 noname 0.0090 9 C8 15.2240 -14.4872 0.6699 C.2 1 noname -0.0248 10 C9 16.3981 -12.3362 0.6469 C.2 1 noname 0.0055 11 C10 19.3731 -11.1831 0.5379 C.2 1 noname -0.0373 12 C11 21.6862 -11.9452 0.3689 C.2 1 noname -0.0523 13 C12 17.2420 -17.3342 1.5350 C.2 1 noname 0.0537 14 C13 15.6750 -17.3272 -0.3260 C.2 1 noname -0.0200 15 C14 15.2010 -13.0821 0.6910 C.2 1 noname -0.0214 16 N1 16.3580 -10.9811 0.6270 N.3 1 noname -0.1317 17 C15 20.7501 -10.9000 0.4750 C.2 1 noname -0.0549 18 O1 17.9820 -16.6652 2.4811 O.3 1 noname -0.1934 19 C16 17.2530 -18.7502 1.5230 C.2 1 noname 0.0217 20 C17 15.6769 -18.7312 -0.3369 C.2 1 noname -0.0510 21 C18 15.6970 -10.1890 1.5071 C.2 1 noname 0.1365 22 C19 18.7870 -17.2891 3.4051 C.2 1 noname -0.0514 23 C20 18.0609 -19.4162 2.4751 C.2 1 noname 0.0918 24 C21 16.4659 -19.4412 0.5811 C.2 1 noname -0.0099 25 O2 15.0209 -10.6520 2.4541 O.2 1 noname -0.2710 26 C22 15.8059 -8.7369 1.3471 C.3 1 noname 0.0704 27 N2 19.5049 -16.4881 4.2592 N.3 1 noname -0.1049 28 C23 18.8259 -18.6921 3.4072 C.2 1 noname 0.0683 29 O3 18.1239 -20.6661 2.5082 O.2 1 noname -0.2932 30 N3 17.2189 -8.3399 1.4321 N.3 1 noname -0.3065 31 C24 19.4139 -15.0590 4.1752 C.3 1 noname 0.0286 32 C25 20.4069 -16.9540 5.2732 C.3 1 noname 0.0286 33 C26 17.3589 -6.8938 1.2182 C.3 1 noname 0.0192 34 C27 20.8099 -14.4809 3.8972 C.3 1 noname 0.0599 35 C28 21.8059 -16.3769 5.0053 C.3 1 noname 0.0599 36 C29 18.8389 -6.5067 1.3062 C.3 1 noname 0.0588 37 O4 21.7238 -14.9579 4.8833 O.3 1 noname -0.3786 38 O5 18.9728 -5.1117 1.0443 O.3 1 noname -0.3832 39 C30 20.2948 -4.5826 1.0633 C.3 1 noname 0.0356 40 H1 21.9232 -14.0432 0.2509 H 1 noname 0.0637 41 H2 14.3390 -14.9942 0.7189 H 1 noname 0.0630 42 H3 18.7161 -10.4101 0.6210 H 1 noname 0.0629 43 H4 22.6832 -11.7341 0.3249 H 1 noname 0.0623 44 H5 15.0989 -16.8312 -1.0090 H 1 noname 0.0630 45 H6 14.3019 -12.6000 0.7390 H 1 noname 0.0639 46 H7 16.8970 -10.5321 -0.0429 H 1 noname 0.1371 47 H8 21.0711 -9.9320 0.5080 H 1 noname 0.0622 48 H9 15.1058 -19.2362 -1.0149 H 1 noname 0.0623 49 H10 16.4588 -20.4631 0.5621 H 1 noname 0.0631 50 H11 15.2348 -8.2359 2.1312 H 1 noname 0.0525 51 H12 15.4008 -8.4599 0.3731 H 1 noname 0.0525 52 H13 19.3999 -19.2051 4.0722 H 1 noname 0.0702 53 H14 17.5249 -8.5338 2.3892 H 1 noname 0.1227 54 H15 19.0568 -14.6689 5.1303 H 1 noname 0.0459 55 H16 18.7378 -14.7109 3.3942 H 1 noname 0.0459 56 H17 20.4908 -18.0360 5.3283 H 1 noname 0.0459 57 H18 20.0618 -16.5940 6.2433 H 1 noname 0.0459 58 H19 16.9818 -6.6287 0.2292 H 1 noname 0.0451 59 H20 16.7978 -6.3477 1.9783 H 1 noname 0.0451 60 H21 20.7698 -13.3918 3.9303 H 1 noname 0.0580 61 H22 21.1438 -14.7969 2.9083 H 1 noname 0.0580 62 H23 22.4708 -16.6319 5.8314 H 1 noname 0.0580 63 H24 22.2038 -16.8009 4.0823 H 1 noname 0.0580 64 H25 19.2158 -6.7327 2.3043 H 1 noname 0.0579 65 H26 19.4048 -7.0747 0.5673 H 1 noname 0.0579 66 H27 20.2558 -3.5155 0.8434 H 1 noname 0.0529 67 H28 20.7388 -4.7296 2.0484 H 1 noname 0.0529 68 H29 20.9058 -5.0815 0.3104 H 1 noname 0.0529 @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 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 40 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 41 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 42 1 22 12 17 1 23 12 43 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 44 1 28 15 45 1 29 16 21 1 30 16 46 1 31 17 47 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 48 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 49 1 44 26 30 1 45 26 50 1 46 26 51 1 47 27 31 1 48 27 32 1 49 28 52 1 50 30 33 1 51 30 53 1 52 31 34 1 53 31 54 1 54 31 55 1 55 32 35 1 56 32 56 1 57 32 57 1 58 33 36 1 59 33 58 1 60 33 59 1 61 34 37 1 62 34 60 1 63 34 61 1 64 35 37 1 65 35 62 1 66 35 63 1 67 36 38 1 68 36 64 1 69 36 65 1 70 38 39 1 71 39 66 1 72 39 67 1 73 39 68 1 @SUBSTRUCTURE 1 noname 1