@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3462 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1675 2.3541 1.1766 Cl 1 noname -0.0776 2 C1 4.3535 2.4692 -0.5102 C.2 1 noname 0.0091 3 C2 3.3585 2.0532 -1.4371 C.2 1 noname 0.0251 4 C3 5.5724 3.0002 -0.9741 C.2 1 noname -0.0220 5 C4 3.6174 2.1833 -2.8301 C.2 1 noname 0.0091 6 C5 2.1275 1.5133 -0.9801 C.2 1 noname -0.0074 7 C6 5.8163 3.1233 -2.3490 C.2 1 noname -0.0426 8 Cl2 2.5054 1.7323 -4.0350 Cl 1 noname -0.0776 9 C7 4.8434 2.7173 -3.2720 C.2 1 noname -0.0220 10 C8 1.9004 0.1194 -0.9201 C.2 1 noname 0.0526 11 C9 1.0895 2.3753 -0.5661 C.2 1 noname -0.0047 12 N1 0.7144 -0.3584 -0.4720 N.2 1 noname -0.2208 13 N2 2.8304 -0.7744 -1.2930 N.3 1 noname -0.1126 14 C10 -0.1294 1.8474 -0.1060 C.2 1 noname -0.0226 15 C11 -0.2965 0.4465 -0.0660 C.2 1 noname 0.0525 16 C12 -1.2085 2.6344 0.3259 C.2 1 noname 0.0249 17 N3 -1.4565 -0.0913 0.3769 N.2 1 noname -0.1940 18 N4 -2.3445 2.0375 0.7620 N.2 1 noname -0.2270 19 C13 -2.4805 0.6886 0.7920 C.2 1 noname 0.0980 20 N5 -3.6025 0.0977 1.2360 N.3 1 noname -0.0682 21 C14 -4.7196 0.8177 1.7311 C.3 1 noname 0.0041 22 C15 -5.8156 -0.1471 2.2141 C.3 1 noname -0.0273 23 C16 -5.3427 -1.0080 3.4011 C.3 1 noname -0.0003 24 N6 -4.2637 -1.9389 2.9981 N.3 1 noname -0.3005 25 C17 -3.3528 -2.2718 4.1172 C.3 1 noname 0.0068 26 C18 -4.7668 -3.1398 2.2902 C.3 1 noname -0.0015 27 C19 -3.9888 -3.2758 5.0962 C.3 1 noname -0.0377 28 C20 -2.0039 -2.7758 3.5772 C.3 1 noname -0.0495 29 C21 -5.4338 -4.1527 3.2362 C.3 1 noname -0.0403 30 C22 -4.4788 -4.5377 4.3732 C.3 1 noname -0.0506 31 H1 6.2943 3.3003 -0.3171 H 1 noname 0.0638 32 H2 6.7013 3.5093 -2.6770 H 1 noname 0.0623 33 H3 5.0393 2.8164 -4.2699 H 1 noname 0.0638 34 H4 1.2234 3.3883 -0.5981 H 1 noname 0.0638 35 H5 2.6353 -1.7223 -1.2350 H 1 noname 0.1258 36 H6 3.6913 -0.4734 -1.6199 H 1 noname 0.1258 37 H7 -1.1445 3.6525 0.3190 H 1 noname 0.0848 38 H8 -3.6366 -0.8712 1.2451 H 1 noname 0.1312 39 H9 -5.1276 1.4477 0.9392 H 1 noname 0.0433 40 H10 -4.4116 1.4517 2.5651 H 1 noname 0.0433 41 H11 -6.1306 -0.7830 1.3872 H 1 noname 0.0293 42 H12 -6.6716 0.4429 2.5401 H 1 noname 0.0293 43 H13 -4.9817 -0.3280 4.1731 H 1 noname 0.0431 44 H14 -6.1907 -1.5579 3.8061 H 1 noname 0.0431 45 H15 -3.1318 -1.3588 4.6732 H 1 noname 0.0464 46 H16 -3.9338 -3.6297 1.7883 H 1 noname 0.0430 47 H17 -5.4878 -2.8497 1.5263 H 1 noname 0.0430 48 H18 -3.2599 -3.5557 5.8572 H 1 noname 0.0282 49 H19 -4.8388 -2.7987 5.5872 H 1 noname 0.0282 50 H20 -1.5870 -2.0317 2.8983 H 1 noname 0.0246 51 H21 -1.3130 -2.9247 4.4072 H 1 noname 0.0246 52 H22 -2.1239 -3.7167 3.0423 H 1 noname 0.0246 53 H23 -5.6988 -5.0477 2.6733 H 1 noname 0.0279 54 H24 -6.3438 -3.7247 3.6572 H 1 noname 0.0279 55 H25 -3.6289 -5.0846 3.9663 H 1 noname 0.0267 56 H26 -5.0029 -5.1796 5.0823 H 1 noname 0.0267 @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 31 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 32 1 14 9 33 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 34 1 19 12 15 1 20 13 35 1 21 13 36 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 37 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 38 1 32 21 22 1 33 21 39 1 34 21 40 1 35 22 23 1 36 22 41 1 37 22 42 1 38 23 24 1 39 23 43 1 40 23 44 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 28 1 45 25 45 1 46 26 29 1 47 26 46 1 48 26 47 1 49 27 30 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1