@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3469 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4881 1.7936 0.8965 Cl 1 noname -0.0774 2 C1 4.4761 2.3187 -0.7205 C.2 1 noname 0.0115 3 C2 3.3210 2.2677 -1.5495 C.2 1 noname 0.0254 4 C3 5.6871 2.8277 -1.2284 C.2 1 noname -0.0217 5 C4 3.4149 2.7328 -2.8915 C.2 1 noname 0.0115 6 C5 2.0969 1.7518 -1.0494 C.2 1 noname 0.0287 7 C6 5.7661 3.2868 -2.5505 C.2 1 noname -0.0405 8 Cl2 2.1108 2.7059 -3.9825 Cl 1 noname -0.0774 9 C7 4.6349 3.2389 -3.3774 C.2 1 noname -0.0217 10 C8 1.8328 0.3608 -1.0133 C.2 1 noname 0.0663 11 C9 1.1097 2.6439 -0.5763 C.2 1 noname 0.0052 12 N1 0.6407 -0.0651 -0.5192 N.2 1 noname -0.1814 13 N2 2.7638 -0.5242 -1.4633 N.3 1 noname -0.1056 14 C10 -0.1093 2.1549 -0.0752 C.2 1 noname 0.0050 15 C11 -0.3234 0.7619 -0.0552 C.2 1 noname 0.0613 16 C12 2.6607 -1.8742 -1.5022 C.2 1 noname 0.0443 17 C13 -1.1444 2.9670 0.4158 C.2 1 noname 0.0304 18 N3 -1.4785 0.2499 0.4228 N.2 1 noname -0.1929 19 O1 3.6488 -2.5001 -1.9432 O.2 1 noname -0.2734 20 N4 1.5636 -2.5571 -1.1042 N.3 1 noname -0.0577 21 N5 -2.2825 2.3990 0.8848 N.2 1 noname -0.2262 22 C14 -2.4586 1.0540 0.8929 C.2 1 noname 0.0981 23 C15 1.4705 -3.9702 -1.1511 C.3 1 noname 0.0011 24 N6 -3.5747 0.4750 1.3630 N.3 1 noname -0.0681 25 C16 0.0834 -4.4011 -0.6610 C.3 1 noname -0.0521 26 C17 -4.6658 1.1891 1.9190 C.3 1 noname 0.0041 27 C18 -5.7420 0.2011 2.4021 C.3 1 noname -0.0273 28 C19 -5.2770 -0.6228 3.6192 C.3 1 noname -0.0005 29 N7 -4.0180 -1.3518 3.3613 N.3 1 noname -0.3006 30 C20 -4.2160 -2.5068 2.4623 C.3 1 noname 0.0111 31 C21 -3.4150 -1.8148 4.6254 C.3 1 noname 0.0111 32 C22 -2.8560 -3.1548 2.1624 C.3 1 noname 0.0108 33 C23 -2.0569 -2.4708 4.3354 C.3 1 noname 0.0108 34 N8 -2.2320 -3.6128 3.4185 N.3 1 noname -0.3037 35 C24 -0.9260 -4.2308 3.1345 C.3 1 noname -0.0132 36 H1 6.5221 2.8698 -0.6413 H 1 noname 0.0638 37 H2 6.6471 3.6549 -2.9104 H 1 noname 0.0623 38 H3 4.7139 3.5760 -4.3394 H 1 noname 0.0638 39 H4 1.2797 3.6520 -0.5953 H 1 noname 0.0638 40 H5 3.5968 -0.1521 -1.7913 H 1 noname 0.1400 41 H6 -1.0484 3.9831 0.4248 H 1 noname 0.0848 42 H7 0.8025 -2.0561 -0.7721 H 1 noname 0.1323 43 H8 1.6115 -4.3191 -2.1761 H 1 noname 0.0430 44 H9 2.2335 -4.4141 -0.5100 H 1 noname 0.0430 45 H10 -3.6208 -0.4929 1.3500 H 1 noname 0.1312 46 H11 0.0164 -5.4891 -0.6730 H 1 noname 0.0243 47 H12 -0.0755 -4.0421 0.3560 H 1 noname 0.0243 48 H13 -0.6846 -3.9861 -1.3150 H 1 noname 0.0243 49 H14 -5.0979 1.8422 1.1590 H 1 noname 0.0433 50 H15 -4.3279 1.7952 2.7611 H 1 noname 0.0433 51 H16 -6.0200 -0.4638 1.5851 H 1 noname 0.0293 52 H17 -6.6250 0.7692 2.6942 H 1 noname 0.0293 53 H18 -6.0641 -1.3258 3.9003 H 1 noname 0.0431 54 H19 -5.1260 0.0732 4.4453 H 1 noname 0.0431 55 H20 -4.8741 -3.2418 2.9284 H 1 noname 0.0443 56 H21 -4.6571 -2.1828 1.5203 H 1 noname 0.0443 57 H22 -3.2550 -0.9657 5.2915 H 1 noname 0.0443 58 H23 -4.0711 -2.5358 5.1175 H 1 noname 0.0443 59 H24 -3.0101 -4.0058 1.4973 H 1 noname 0.0443 60 H25 -2.2130 -2.4257 1.6634 H 1 noname 0.0443 61 H26 -1.6269 -2.8187 5.2755 H 1 noname 0.0443 62 H27 -1.3900 -1.7287 3.8925 H 1 noname 0.0443 63 H28 -0.4820 -4.5917 4.0626 H 1 noname 0.0394 64 H29 -1.0580 -5.0768 2.4595 H 1 noname 0.0394 65 H30 -0.2520 -3.5057 2.6746 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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 37 1 14 9 38 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 39 1 19 12 15 1 20 13 16 1 21 13 40 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 41 1 29 18 22 1 30 20 23 1 31 20 42 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 43 1 36 23 44 1 37 24 26 1 38 24 45 1 39 25 46 1 40 25 47 1 41 25 48 1 42 26 27 1 43 26 49 1 44 26 50 1 45 27 28 1 46 27 51 1 47 27 52 1 48 28 29 1 49 28 53 1 50 28 54 1 51 29 30 1 52 29 31 1 53 30 32 1 54 30 55 1 55 30 56 1 56 31 33 1 57 31 57 1 58 31 58 1 59 32 34 1 60 32 59 1 61 32 60 1 62 33 34 1 63 33 61 1 64 33 62 1 65 34 35 1 66 35 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1