@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3485 73 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.8559 -6.9662 -3.2110 Cl 1 noname -0.0774 2 C1 16.7549 -6.3711 -1.8960 C.2 1 noname 0.0115 3 C2 16.3018 -6.4301 -0.5489 C.2 1 noname 0.0254 4 C3 18.0118 -5.8111 -2.1919 C.2 1 noname -0.0217 5 C4 17.1388 -5.9240 0.4840 C.2 1 noname 0.0115 6 C5 15.0338 -6.9880 -0.2399 C.2 1 noname 0.0289 7 C6 18.8307 -5.3190 -1.1659 C.2 1 noname -0.0405 8 Cl2 16.7107 -5.9500 2.1290 Cl 1 noname -0.0774 9 C7 18.3947 -5.3740 0.1650 C.2 1 noname -0.0217 10 C8 14.8678 -8.3549 0.0890 C.2 1 noname 0.0663 11 C9 13.8978 -6.1510 -0.2588 C.2 1 noname 0.0052 12 N1 13.6207 -8.8149 0.3801 N.2 1 noname -0.1811 13 N2 15.9547 -9.1739 0.1131 N.3 1 noname -0.0942 14 C10 12.6328 -6.6699 0.0561 C.2 1 noname 0.0053 15 C11 12.5117 -8.0378 0.3761 C.2 1 noname 0.0613 16 C12 15.9947 -10.4918 0.4161 C.2 1 noname 0.1275 17 C13 11.4597 -5.8989 0.0762 C.2 1 noname 0.0304 18 N3 11.3017 -8.5638 0.6771 N.2 1 noname -0.1929 19 O1 17.1316 -11.0107 0.3652 O.2 1 noname -0.2529 20 N4 14.8896 -11.2217 0.7292 N.3 1 noname -0.1162 21 N5 10.2787 -6.4818 0.3892 N.2 1 noname -0.2262 22 C14 10.1817 -7.7997 0.6852 C.2 1 noname 0.0981 23 C15 14.8216 -12.5456 1.0372 C.2 1 noname 0.0055 24 N6 8.9636 -8.2967 0.9802 N.3 1 noname -0.0681 25 C16 13.6236 -13.2276 0.7293 C.2 1 noname 0.0228 26 C17 15.8485 -13.2376 1.7153 C.2 1 noname -0.0270 27 C18 8.7056 -9.6586 1.2923 C.3 1 noname 0.0041 28 O2 12.5835 -12.6085 0.1024 O.3 1 noname -0.2705 29 C19 13.4595 -14.5745 1.1064 C.2 1 noname -0.0244 30 C20 15.6885 -14.5855 2.0743 C.2 1 noname -0.0660 31 C21 8.1796 -9.7736 2.7303 C.3 1 noname -0.0273 32 C22 12.7485 -12.1375 -1.2385 C.3 1 noname 0.0424 33 C23 14.4914 -15.2534 1.7734 C.2 1 noname -0.0528 34 C24 9.1925 -9.2265 3.7523 C.3 1 noname -0.0005 35 N7 10.5494 -9.7875 3.5684 N.3 1 noname -0.3006 36 C25 10.5754 -11.2364 3.8544 C.3 1 noname 0.0111 37 C26 11.4864 -9.0755 4.4594 C.3 1 noname 0.0111 38 C27 12.0033 -11.7864 3.7275 C.3 1 noname 0.0108 39 C28 12.9043 -9.6534 4.3445 C.3 1 noname 0.0108 40 N8 12.8863 -11.0893 4.6775 N.3 1 noname -0.3037 41 C29 14.2512 -11.6363 4.6066 C.3 1 noname -0.0132 42 H1 18.3467 -5.7630 -3.1558 H 1 noname 0.0638 43 H2 19.7446 -4.9240 -1.3878 H 1 noname 0.0623 44 H3 19.0056 -5.0119 0.8991 H 1 noname 0.0638 45 H4 13.9937 -5.1620 -0.4978 H 1 noname 0.0638 46 H5 16.8076 -8.7658 -0.1028 H 1 noname 0.1400 47 H6 11.4907 -4.9038 -0.1477 H 1 noname 0.0848 48 H7 14.0396 -10.7596 0.6803 H 1 noname 0.1386 49 H8 8.2176 -7.6776 0.9853 H 1 noname 0.1312 50 H9 16.7114 -12.7585 1.9693 H 1 noname 0.0640 51 H10 9.5975 -10.2806 1.1853 H 1 noname 0.0433 52 H11 7.9446 -10.0316 0.6073 H 1 noname 0.0433 53 H12 12.5894 -15.0615 0.8914 H 1 noname 0.0650 54 H13 16.4384 -15.0754 2.5624 H 1 noname 0.0623 55 H14 7.9675 -10.8195 2.9493 H 1 noname 0.0293 56 H15 7.2495 -9.2106 2.8174 H 1 noname 0.0293 57 H16 11.7985 -11.7355 -1.5894 H 1 noname 0.0535 58 H17 13.4964 -11.3465 -1.2924 H 1 noname 0.0535 59 H18 13.0464 -12.9595 -1.8904 H 1 noname 0.0535 60 H19 14.3704 -16.2294 2.0445 H 1 noname 0.0623 61 H20 8.8305 -9.4415 4.7584 H 1 noname 0.0431 62 H21 9.2374 -8.1435 3.6284 H 1 noname 0.0431 63 H22 10.2063 -11.4293 4.8635 H 1 noname 0.0443 64 H23 9.9474 -11.7664 3.1395 H 1 noname 0.0443 65 H24 11.1533 -9.1574 5.4954 H 1 noname 0.0443 66 H25 11.5183 -8.0224 4.1785 H 1 noname 0.0443 67 H26 11.9903 -12.8533 3.9505 H 1 noname 0.0443 68 H27 12.3553 -11.6383 2.7056 H 1 noname 0.0443 69 H28 13.5542 -9.1244 5.0425 H 1 noname 0.0443 70 H29 13.2742 -9.5033 3.3285 H 1 noname 0.0443 71 H30 14.8652 -11.1872 5.3886 H 1 noname 0.0394 72 H31 14.2282 -12.7162 4.7576 H 1 noname 0.0394 73 H32 14.6982 -11.4183 3.6366 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 42 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 43 1 14 9 44 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 45 1 19 12 15 1 20 13 16 1 21 13 46 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 47 1 29 18 22 1 30 20 23 1 31 20 48 1 32 21 22 2 33 22 24 1 34 23 25 2 35 23 26 1 36 24 27 1 37 24 49 1 38 25 28 1 39 25 29 1 40 26 30 2 41 26 50 1 42 27 31 1 43 27 51 1 44 27 52 1 45 28 32 1 46 29 33 2 47 29 53 1 48 30 33 1 49 30 54 1 50 31 34 1 51 31 55 1 52 31 56 1 53 32 57 1 54 32 58 1 55 32 59 1 56 33 60 1 57 34 35 1 58 34 61 1 59 34 62 1 60 35 36 1 61 35 37 1 62 36 38 1 63 36 63 1 64 36 64 1 65 37 39 1 66 37 65 1 67 37 66 1 68 38 40 1 69 38 67 1 70 38 68 1 71 39 40 1 72 39 69 1 73 39 70 1 74 40 41 1 75 41 71 1 76 41 72 1 77 41 73 1 @SUBSTRUCTURE 1 noname 1