@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443161 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 24.1013 -10.6129 -2.9353 O.2 1 noname -0.2593 2 C1 24.9713 -9.8848 -3.4673 C.2 1 noname 0.1185 3 N1 26.2893 -10.1968 -3.4252 N.3 1 noname -0.1265 4 C2 24.5582 -8.7258 -4.1313 C.2 1 noname 0.0167 5 C3 26.7782 -11.3428 -2.8962 C.2 1 noname -0.0125 6 N2 25.3622 -7.8667 -4.7852 N.2 1 noname -0.1876 7 N3 23.2862 -8.3067 -4.2192 N.3 1 noname 0.0350 8 C4 26.8052 -11.6067 -1.5051 C.2 1 noname -0.0153 9 C5 27.2742 -12.2948 -3.8031 C.2 1 noname -0.0299 10 C6 24.5732 -6.9026 -5.2892 C.2 1 noname 0.0621 11 C7 23.2591 -7.1746 -4.9282 C.2 1 noname 0.0075 12 C8 26.3322 -10.6897 -0.5760 C.2 1 noname -0.0417 13 C9 27.3182 -12.8457 -1.0620 C.2 1 noname -0.0345 14 C10 27.7542 -13.5298 -3.3441 C.2 1 noname -0.0462 15 C11 22.2051 -6.4776 -5.2092 C.1 1 noname 0.0796 16 C12 26.9241 -9.4876 -0.4639 C.2 1 noname -0.0645 17 C13 25.1801 -11.0526 0.2330 C.3 1 noname -0.0270 18 C14 27.7702 -13.8357 -1.9640 C.2 1 noname -0.0431 19 N4 21.2680 -5.8615 -5.4571 N.1 1 noname -0.1742 20 C15 26.4931 -8.4525 0.4470 C.3 1 noname -0.0293 21 C16 24.8760 -10.0855 1.3930 C.3 1 noname -0.0437 22 C17 28.2501 -15.1567 -1.4359 C.3 1 noname 0.0406 23 C18 25.0470 -8.6204 0.9591 C.3 1 noname -0.0316 24 N5 27.2721 -15.6926 -0.4288 N.3 1 noname -0.2915 25 C19 28.5221 -16.2036 -2.5499 C.3 1 noname -0.0427 26 C20 29.6221 -14.8846 -0.7759 C.3 1 noname -0.0427 27 C21 24.8229 -7.6974 2.1722 C.3 1 noname -0.0596 28 C22 24.0269 -8.2404 -0.1328 C.3 1 noname -0.0596 29 C23 27.7300 -16.8966 0.3141 C.3 1 noname 0.0124 30 C24 25.9200 -15.9466 -0.9908 C.3 1 noname 0.0124 31 C25 26.7159 -17.3176 1.3902 C.3 1 noname 0.0186 32 C26 24.9349 -16.3476 0.1172 C.3 1 noname 0.0186 33 N6 25.4398 -17.5046 0.7783 N.3 1 noname -0.0694 34 C27 24.7878 -18.7066 0.7983 C.2 1 noname 0.0410 35 O2 25.2877 -19.6815 1.4023 O.2 1 noname -0.2963 36 C28 23.5127 -18.9315 0.1063 C.3 1 noname 0.0097 37 H1 26.9083 -9.5998 -3.8722 H 1 noname 0.1375 38 H2 22.5171 -8.7547 -3.8312 H 1 noname 0.1552 39 H3 27.2692 -12.0997 -4.8061 H 1 noname 0.0639 40 H4 24.8911 -6.1056 -5.8412 H 1 noname 0.0868 41 H5 27.3452 -13.0477 -0.0629 H 1 noname 0.0633 42 H6 28.0892 -14.2048 -4.0331 H 1 noname 0.0626 43 H7 27.7161 -9.2815 -1.0259 H 1 noname 0.0579 44 H8 25.3240 -12.0416 0.6710 H 1 noname 0.0316 45 H9 24.3050 -11.0966 -0.4159 H 1 noname 0.0316 46 H10 27.1771 -8.4524 1.2981 H 1 noname 0.0315 47 H11 26.5750 -7.4864 -0.0548 H 1 noname 0.0315 48 H12 25.5660 -10.2945 2.2131 H 1 noname 0.0275 49 H13 23.8559 -10.2525 1.7441 H 1 noname 0.0275 50 H14 28.8461 -17.1466 -2.1179 H 1 noname 0.0252 51 H15 29.3221 -15.8546 -3.2049 H 1 noname 0.0252 52 H16 27.6271 -16.3776 -3.1469 H 1 noname 0.0252 53 H17 30.2771 -14.3635 -1.4768 H 1 noname 0.0252 54 H18 30.1061 -15.8226 -0.5098 H 1 noname 0.0252 55 H19 29.4991 -14.2775 0.1221 H 1 noname 0.0252 56 H20 23.8099 -7.8243 2.5542 H 1 noname 0.0236 57 H21 24.9639 -6.6573 1.8782 H 1 noname 0.0236 58 H22 25.5329 -7.9403 2.9632 H 1 noname 0.0236 59 H23 24.1719 -7.2013 -0.4297 H 1 noname 0.0236 60 H24 23.0128 -8.3633 0.2492 H 1 noname 0.0236 61 H25 24.1519 -8.8744 -1.0067 H 1 noname 0.0236 62 H26 28.6720 -16.6966 0.8222 H 1 noname 0.0444 63 H27 27.8650 -17.7396 -0.3638 H 1 noname 0.0444 64 H28 25.5259 -15.0485 -1.4668 H 1 noname 0.0444 65 H29 25.9599 -16.7486 -1.7288 H 1 noname 0.0444 66 H30 27.0819 -18.2235 1.8783 H 1 noname 0.0449 67 H31 26.6439 -16.5265 2.1393 H 1 noname 0.0449 68 H32 24.8598 -15.5305 0.8373 H 1 noname 0.0449 69 H33 23.9528 -16.5025 -0.3277 H 1 noname 0.0449 70 H34 23.1796 -19.9575 0.2604 H 1 noname 0.0324 71 H35 22.7536 -18.2525 0.4934 H 1 noname 0.0324 72 H36 23.6437 -18.7615 -0.9616 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 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 38 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 39 1 17 10 11 2 18 10 40 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 41 1 24 14 18 1 25 14 42 1 26 15 19 3 27 16 20 1 28 16 43 1 29 17 21 1 30 17 44 1 31 17 45 1 32 18 22 1 33 20 23 1 34 20 46 1 35 20 47 1 36 21 23 1 37 21 48 1 38 21 49 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 30 1 46 25 50 1 47 25 51 1 48 25 52 1 49 26 53 1 50 26 54 1 51 26 55 1 52 27 56 1 53 27 57 1 54 27 58 1 55 28 59 1 56 28 60 1 57 28 61 1 58 29 31 1 59 29 62 1 60 29 63 1 61 30 32 1 62 30 64 1 63 30 65 1 64 31 33 1 65 31 66 1 66 31 67 1 67 32 33 1 68 32 68 1 69 32 69 1 70 33 34 1 71 34 35 2 72 34 36 1 73 36 70 1 74 36 71 1 75 36 72 1 @SUBSTRUCTURE 1 noname 1