@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3471 68 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3367 2.6066 -3.9566 Cl 1 noname -0.0774 2 C1 3.5477 2.7276 -2.7695 C.2 1 noname 0.0115 3 C2 3.3696 2.3006 -1.4234 C.2 1 noname 0.0254 4 C3 4.7757 3.2867 -3.1734 C.2 1 noname -0.0217 5 C4 4.4466 2.4457 -0.5053 C.2 1 noname 0.0115 6 C5 2.1385 1.7276 -1.0073 C.2 1 noname 0.0287 7 C6 5.8287 3.4268 -2.2593 C.2 1 noname -0.0405 8 Cl2 4.3586 1.9587 1.1218 Cl 1 noname -0.0774 9 C7 5.6647 3.0088 -0.9323 C.2 1 noname -0.0217 10 C8 1.8464 0.3566 -1.2133 C.2 1 noname 0.0663 11 C9 1.1684 2.5437 -0.3872 C.2 1 noname 0.0052 12 N1 0.6483 -0.1262 -0.7912 N.2 1 noname -0.1814 13 N2 2.7524 -0.4523 -1.8263 N.3 1 noname -0.1055 14 C10 -0.0616 1.9998 0.0218 C.2 1 noname 0.0050 15 C11 -0.2987 0.6268 -0.1881 C.2 1 noname 0.0613 16 C12 2.6014 -1.7603 -2.1472 C.2 1 noname 0.0450 17 C13 -1.0897 2.7388 0.6289 C.2 1 noname 0.0304 18 N3 -1.4648 0.0628 0.1969 N.2 1 noname -0.1929 19 O1 3.5723 -2.3113 -2.7102 O.2 1 noname -0.2732 20 N4 1.4692 -2.4632 -1.9102 N.3 1 noname -0.0557 21 N5 -2.2448 2.1229 0.9850 N.2 1 noname -0.2262 22 C14 -2.4389 0.7958 0.7809 C.2 1 noname 0.0981 23 C15 1.2712 -3.8243 -2.2641 C.3 1 noname 0.0096 24 N6 -3.5770 0.1719 1.1240 N.3 1 noname -0.0681 25 C16 0.9541 -4.6243 -0.9940 C.3 1 noname -0.0495 26 C17 0.0990 -3.9102 -3.2521 C.3 1 noname -0.0495 27 C18 -4.7141 0.8370 1.6481 C.3 1 noname 0.0041 28 C19 -5.8543 -0.1640 1.9081 C.3 1 noname -0.0273 29 C20 -6.2643 -0.9350 0.6371 C.3 1 noname -0.0005 30 N7 -5.1933 -1.8410 0.1682 N.3 1 noname -0.3006 31 C21 -5.3964 -2.2079 -1.2457 C.3 1 noname 0.0111 32 C22 -5.1094 -3.0640 0.9923 C.3 1 noname 0.0111 33 C23 -4.2294 -3.0829 -1.7277 C.3 1 noname 0.0108 34 C24 -3.9483 -3.9440 0.5053 C.3 1 noname 0.0108 35 N8 -4.1494 -4.3069 -0.9096 N.3 1 noname -0.3037 36 C25 -3.0344 -5.1519 -1.3706 C.3 1 noname -0.0132 37 H1 4.9146 3.5977 -4.1364 H 1 noname 0.0638 38 H2 6.7147 3.8329 -2.5603 H 1 noname 0.0623 39 H3 6.4447 3.1158 -0.2812 H 1 noname 0.0638 40 H4 1.3554 3.5379 -0.2371 H 1 noname 0.0638 41 H5 3.5984 -0.0502 -2.0752 H 1 noname 0.1400 42 H6 -0.9788 3.7390 0.8019 H 1 noname 0.0848 43 H7 0.7352 -2.0032 -1.4771 H 1 noname 0.1326 44 H8 2.1572 -4.2562 -2.7361 H 1 noname 0.0464 45 H9 -3.6351 -0.7820 0.9651 H 1 noname 0.1312 46 H10 0.7490 -5.6633 -1.2550 H 1 noname 0.0246 47 H11 1.8091 -4.5892 -0.3180 H 1 noname 0.0246 48 H12 0.0830 -4.2002 -0.4919 H 1 noname 0.0246 49 H13 -0.1009 -4.9533 -3.4961 H 1 noname 0.0246 50 H14 -0.7940 -3.4642 -2.8131 H 1 noname 0.0246 51 H15 0.3550 -3.3722 -4.1662 H 1 noname 0.0246 52 H16 -5.0582 1.5910 0.9381 H 1 noname 0.0433 53 H17 -4.4532 1.3270 2.5882 H 1 noname 0.0433 54 H18 -6.7204 0.3940 2.2642 H 1 noname 0.0293 55 H19 -5.5533 -0.8599 2.6902 H 1 noname 0.0293 56 H20 -6.4894 -0.1999 -0.1368 H 1 noname 0.0431 57 H21 -7.1704 -1.5070 0.8412 H 1 noname 0.0431 58 H22 -6.3335 -2.7539 -1.3647 H 1 noname 0.0443 59 H23 -5.4284 -1.3058 -1.8577 H 1 noname 0.0443 60 H24 -6.0415 -3.6290 0.9253 H 1 noname 0.0443 61 H25 -4.9254 -2.8059 2.0344 H 1 noname 0.0443 62 H26 -3.2993 -2.5148 -1.6527 H 1 noname 0.0443 63 H27 -4.3984 -3.3509 -2.7717 H 1 noname 0.0443 64 H28 -3.9154 -4.8480 1.1144 H 1 noname 0.0443 65 H29 -3.0113 -3.3979 0.6274 H 1 noname 0.0443 66 H30 -3.0074 -6.0729 -0.7865 H 1 noname 0.0394 67 H31 -3.1745 -5.4069 -2.4205 H 1 noname 0.0394 68 H32 -2.0864 -4.6269 -1.2525 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 37 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 38 1 14 9 39 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 40 1 19 12 15 1 20 13 16 1 21 13 41 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 42 1 29 18 22 1 30 20 23 1 31 20 43 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 44 1 37 24 27 1 38 24 45 1 39 25 46 1 40 25 47 1 41 25 48 1 42 26 49 1 43 26 50 1 44 26 51 1 45 27 28 1 46 27 52 1 47 27 53 1 48 28 29 1 49 28 54 1 50 28 55 1 51 29 30 1 52 29 56 1 53 29 57 1 54 30 31 1 55 30 32 1 56 31 33 1 57 31 58 1 58 31 59 1 59 32 34 1 60 32 60 1 61 32 61 1 62 33 35 1 63 33 62 1 64 33 63 1 65 34 35 1 66 34 64 1 67 34 65 1 68 35 36 1 69 36 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1