@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3486 73 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.6584 -5.8028 0.1782 Cl 1 noname -0.0774 2 C1 17.6103 -5.9668 -1.5137 C.2 1 noname 0.0115 3 C2 16.5113 -6.5348 -2.2167 C.2 1 noname 0.0254 4 C3 18.7503 -5.5327 -2.2177 C.2 1 noname -0.0217 5 C4 16.5892 -6.6497 -3.6327 C.2 1 noname 0.0115 6 C5 15.3802 -7.0327 -1.5096 C.2 1 noname 0.0289 7 C6 18.8163 -5.6577 -3.6107 C.2 1 noname -0.0405 8 Cl2 15.3442 -7.3017 -4.5906 Cl 1 noname -0.0774 9 C7 17.7402 -6.2106 -4.3156 C.2 1 noname -0.0217 10 C8 15.1881 -8.4217 -1.3125 C.2 1 noname 0.0663 11 C9 14.4261 -6.1377 -0.9795 C.2 1 noname 0.0052 12 N1 14.0991 -8.8516 -0.6225 N.2 1 noname -0.1811 13 N2 16.1061 -9.2916 -1.8075 N.3 1 noname -0.0943 14 C10 13.3170 -6.6236 -0.2644 C.2 1 noname 0.0053 15 C11 13.1720 -8.0166 -0.0965 C.2 1 noname 0.0613 16 C12 16.0941 -10.6456 -1.7325 C.2 1 noname 0.1263 17 C13 12.3329 -5.8026 0.3095 C.2 1 noname 0.0304 18 N3 12.1219 -8.5135 0.5955 N.2 1 noname -0.1929 19 O1 15.1650 -11.2796 -1.1874 O.2 1 noname -0.2531 20 N4 17.0971 -11.3806 -2.2714 N.3 1 noname -0.1235 21 N5 11.3069 -6.3605 0.9986 N.2 1 noname -0.2262 22 C14 11.1889 -7.7005 1.1476 C.2 1 noname 0.0981 23 C15 18.1930 -10.8735 -2.8874 C.2 1 noname -0.0121 24 N6 10.1548 -8.1954 1.8566 N.3 1 noname -0.0681 25 C16 19.0600 -9.9714 -2.2343 C.2 1 noname -0.0052 26 C17 18.4840 -11.2775 -4.2033 C.2 1 noname -0.0463 27 C18 9.9458 -9.5864 2.0577 C.3 1 noname 0.0041 28 C19 20.1979 -9.4584 -2.8923 C.2 1 noname 0.0070 29 C20 19.6129 -10.7694 -4.8663 C.2 1 noname -0.0445 30 C21 9.3957 -10.2504 0.7827 C.3 1 noname -0.0273 31 O2 21.0729 -8.5813 -2.3182 O.3 1 noname -0.2763 32 C22 20.4629 -9.8623 -4.2123 C.2 1 noname -0.0303 33 C23 9.3217 -11.7774 0.9428 C.3 1 noname -0.0005 34 C24 20.9789 -8.1872 -0.9461 C.3 1 noname 0.0423 35 N7 10.6457 -12.3823 1.2079 N.3 1 noname -0.3006 36 C25 11.5116 -12.3153 0.0109 C.3 1 noname 0.0111 37 C26 10.4646 -13.7923 1.6060 C.3 1 noname 0.0111 38 C27 12.8626 -12.9942 0.2780 C.3 1 noname 0.0108 39 C28 11.8226 -14.4463 1.8940 C.3 1 noname 0.0108 40 N8 12.6605 -14.3962 0.6830 N.3 1 noname -0.3037 41 C29 13.9615 -15.0352 0.9421 C.3 1 noname -0.0132 42 H1 19.5493 -5.1336 -1.7206 H 1 noname 0.0638 43 H2 19.6492 -5.3476 -4.1127 H 1 noname 0.0623 44 H3 17.8062 -6.2926 -5.3316 H 1 noname 0.0638 45 H4 14.5451 -5.1296 -1.1065 H 1 noname 0.0638 46 H5 16.8591 -8.8986 -2.2734 H 1 noname 0.1400 47 H6 12.3859 -4.7875 0.2186 H 1 noname 0.0848 48 H7 17.0040 -12.3455 -2.2423 H 1 noname 0.1385 49 H8 9.5398 -7.5684 2.2677 H 1 noname 0.1312 50 H9 18.8579 -9.6884 -1.2752 H 1 noname 0.0666 51 H10 17.8699 -11.9364 -4.6843 H 1 noname 0.0639 52 H11 9.2137 -9.7174 2.8558 H 1 noname 0.0433 53 H12 10.8788 -10.0644 2.3617 H 1 noname 0.0433 54 H13 19.8169 -11.0603 -5.8233 H 1 noname 0.0624 55 H14 10.0207 -10.0004 -0.0731 H 1 noname 0.0293 56 H15 8.3927 -9.8683 0.5938 H 1 noname 0.0293 57 H16 21.2819 -9.4973 -4.6992 H 1 noname 0.0650 58 H17 8.8896 -12.2094 0.0388 H 1 noname 0.0431 59 H18 8.6546 -11.9913 1.7789 H 1 noname 0.0431 60 H19 21.7848 -7.4892 -0.7230 H 1 noname 0.0535 61 H20 20.0248 -7.6952 -0.7571 H 1 noname 0.0535 62 H21 21.0748 -9.0582 -0.2951 H 1 noname 0.0535 63 H22 11.0276 -12.8072 -0.8349 H 1 noname 0.0443 64 H23 11.7126 -11.2762 -0.2499 H 1 noname 0.0443 65 H24 9.9625 -14.3473 0.8110 H 1 noname 0.0443 66 H25 9.8576 -13.8423 2.5110 H 1 noname 0.0443 67 H26 13.4506 -12.9662 -0.6379 H 1 noname 0.0443 68 H27 13.3916 -12.4431 1.0580 H 1 noname 0.0443 69 H28 11.6576 -15.4852 2.1820 H 1 noname 0.0443 70 H29 12.3096 -13.9212 2.7171 H 1 noname 0.0443 71 H30 13.8094 -16.0782 1.2202 H 1 noname 0.0394 72 H31 14.5735 -14.9991 0.0401 H 1 noname 0.0394 73 H32 14.4855 -14.5201 1.7502 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 50 1 40 26 29 2 41 26 51 1 42 27 30 1 43 27 52 1 44 27 53 1 45 28 31 1 46 28 32 2 47 29 32 1 48 29 54 1 49 30 33 1 50 30 55 1 51 30 56 1 52 31 34 1 53 32 57 1 54 33 35 1 55 33 58 1 56 33 59 1 57 34 60 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