@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3455 62 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5067 2.0587 -3.9410 Cl 1 noname -0.0774 2 C1 3.6086 2.4178 -2.6970 C.2 1 noname 0.0115 3 C2 3.3345 2.1918 -1.3200 C.2 1 noname 0.0254 4 C3 4.8435 2.9708 -3.0890 C.2 1 noname -0.0217 5 C4 4.3255 2.5309 -0.3560 C.2 1 noname 0.0115 6 C5 2.0965 1.6259 -0.9120 C.2 1 noname 0.0287 7 C6 5.8093 3.3039 -2.1300 C.2 1 noname -0.0405 8 Cl2 4.1264 2.2880 1.3149 Cl 1 noname -0.0774 9 C7 5.5514 3.0850 -0.7700 C.2 1 noname -0.0217 10 C8 1.8515 0.2330 -0.9849 C.2 1 noname 0.0663 11 C9 1.0795 2.4689 -0.4159 C.2 1 noname 0.0052 12 N1 0.6465 -0.2428 -0.5709 N.2 1 noname -0.1814 13 N2 2.8164 -0.6018 -1.4588 N.3 1 noname -0.1054 14 C10 -0.1494 1.9310 0.0010 C.2 1 noname 0.0051 15 C11 -0.3464 0.5381 -0.0868 C.2 1 noname 0.0613 16 C12 2.7494 -1.9457 -1.5988 C.2 1 noname 0.0457 17 C13 -1.2094 2.6960 0.5120 C.2 1 noname 0.0304 18 N3 -1.5134 -0.0158 0.3131 N.2 1 noname -0.1929 19 O1 3.7723 -2.5017 -2.0547 O.2 1 noname -0.2730 20 N4 1.6564 -2.6797 -1.2767 N.3 1 noname -0.0539 21 N5 -2.3564 2.0851 0.8980 N.2 1 noname -0.2262 22 C14 -2.5204 0.7442 0.8061 C.2 1 noname 0.0981 23 C15 1.5353 -4.0935 -1.3997 C.3 1 noname 0.0182 24 N6 -3.6794 0.1982 1.2182 N.3 1 noname -0.0681 25 C16 0.1203 -4.4555 -0.9126 C.3 1 noname -0.0469 26 C17 1.6762 -4.5495 -2.8646 C.3 1 noname -0.0469 27 C18 2.5562 -4.8285 -0.5106 C.3 1 noname -0.0469 28 C19 -3.9335 -1.1966 1.1662 C.3 1 noname 0.0041 29 C20 -5.3144 -1.5095 1.7602 C.3 1 noname -0.0273 30 C21 -5.3695 -1.1465 3.2552 C.3 1 noname -0.0012 31 N7 -6.6125 -1.6314 3.8903 N.3 1 noname -0.3092 32 C22 -6.5075 -1.4754 5.3523 C.3 1 noname -0.0136 33 C23 -7.7905 -0.8864 3.4074 C.3 1 noname -0.0136 34 H1 5.0494 3.1389 -4.0749 H 1 noname 0.0638 35 H2 6.7012 3.7049 -2.4219 H 1 noname 0.0623 36 H3 6.2693 3.3310 -0.0869 H 1 noname 0.0638 37 H4 1.2355 3.4780 -0.3569 H 1 noname 0.0638 38 H5 3.6514 -0.1908 -1.7288 H 1 noname 0.1400 39 H6 -1.1245 3.7100 0.5980 H 1 noname 0.0848 40 H7 0.8883 -2.2006 -0.9317 H 1 noname 0.1329 41 H8 -4.3644 0.7862 1.5712 H 1 noname 0.1312 42 H9 -0.0296 -5.5344 -0.9746 H 1 noname 0.0249 43 H10 -0.0087 -4.1385 0.1233 H 1 noname 0.0249 44 H11 -0.6246 -3.9565 -1.5326 H 1 noname 0.0249 45 H12 1.4572 -5.6154 -2.9416 H 1 noname 0.0249 46 H13 0.9772 -3.9964 -3.4925 H 1 noname 0.0249 47 H14 2.6911 -4.3754 -3.2205 H 1 noname 0.0249 48 H15 2.3642 -5.9014 -0.5366 H 1 noname 0.0249 49 H16 3.5701 -4.6454 -0.8666 H 1 noname 0.0249 50 H17 2.4711 -4.4754 0.5183 H 1 noname 0.0249 51 H18 -3.1705 -1.7355 1.7322 H 1 noname 0.0433 52 H19 -3.9095 -1.5335 0.1283 H 1 noname 0.0433 53 H20 -5.5105 -2.5764 1.6483 H 1 noname 0.0293 54 H21 -6.0714 -0.9495 1.2113 H 1 noname 0.0293 55 H22 -4.5156 -1.6185 3.7443 H 1 noname 0.0430 56 H23 -5.2826 -0.0645 3.3733 H 1 noname 0.0430 57 H24 -7.4156 -1.8433 5.8303 H 1 noname 0.0394 58 H25 -5.6617 -2.0543 5.7253 H 1 noname 0.0394 59 H26 -6.3656 -0.4253 5.6153 H 1 noname 0.0394 60 H27 -8.6815 -1.2183 3.9424 H 1 noname 0.0394 61 H28 -7.6586 0.1845 3.5674 H 1 noname 0.0394 62 H29 -7.9436 -1.0744 2.3455 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 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 35 1 14 9 36 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 37 1 19 12 15 1 20 13 16 1 21 13 38 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 39 1 29 18 22 1 30 20 23 1 31 20 40 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 28 1 38 24 41 1 39 25 42 1 40 25 43 1 41 25 44 1 42 26 45 1 43 26 46 1 44 26 47 1 45 27 48 1 46 27 49 1 47 27 50 1 48 28 29 1 49 28 51 1 50 28 52 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 1 55 30 55 1 56 30 56 1 57 31 32 1 58 31 33 1 59 32 57 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 @SUBSTRUCTURE 1 noname 1