@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447158 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.4182 -6.5300 5.6337 Cl 1 noname -0.0845 2 C1 18.1522 -7.0130 4.1877 C.2 1 noname -0.0122 3 C2 17.6011 -8.0620 3.4307 C.2 1 noname -0.0242 4 C3 19.3162 -6.3659 3.7347 C.2 1 noname -0.0242 5 C4 18.2131 -8.4620 2.2306 C.2 1 noname -0.0405 6 C5 19.9242 -6.7689 2.5337 C.2 1 noname -0.0405 7 C6 19.3851 -7.8259 1.7687 C.2 1 noname -0.0414 8 C7 20.0131 -8.2629 0.4947 C.3 1 noname 0.0578 9 N1 20.2361 -7.0888 -0.3753 N.3 1 noname -0.3049 10 C8 21.2641 -9.0319 0.7317 C.2 1 noname -0.0381 11 C9 20.4920 -7.4688 -1.7753 C.3 1 noname 0.0084 12 C10 21.2751 -10.4299 0.5588 C.2 1 noname -0.0446 13 C11 22.4632 -8.3938 1.1088 C.2 1 noname -0.0446 14 C12 20.7010 -6.2056 -2.6193 C.3 1 noname 0.0050 15 C13 22.4491 -11.1719 0.7678 C.2 1 noname -0.0377 16 C14 23.6372 -9.1358 1.3189 C.2 1 noname -0.0377 17 N2 21.8830 -5.4825 -2.1482 N.3 1 noname -0.3292 18 C15 23.6541 -10.5398 1.1529 C.2 1 noname -0.0370 19 C16 24.8441 -11.2908 1.3619 C.2 1 noname 0.0098 20 C17 25.0451 -12.6599 1.1920 C.2 1 noname 0.0275 21 C18 26.0902 -10.8368 1.7850 C.2 1 noname -0.0749 22 N3 26.3152 -12.9748 1.4940 N.2 1 noname -0.2991 23 N4 26.9212 -11.8858 1.8430 N.3 1 noname -0.0314 24 H1 16.7550 -8.5400 3.7457 H 1 noname 0.0638 25 H2 19.7262 -5.5988 4.2708 H 1 noname 0.0638 26 H3 17.8020 -9.2260 1.6917 H 1 noname 0.0626 27 H4 20.7612 -6.2828 2.2137 H 1 noname 0.0626 28 H5 19.3010 -8.9099 -0.0262 H 1 noname 0.0567 29 H6 19.3640 -6.5567 -0.3762 H 1 noname 0.1232 30 H7 21.3840 -8.0917 -1.8433 H 1 noname 0.0441 31 H8 19.6369 -8.0208 -2.1683 H 1 noname 0.0441 32 H9 20.4210 -10.9149 0.2818 H 1 noname 0.0626 33 H10 22.4881 -7.3807 1.2209 H 1 noname 0.0626 34 H11 20.8450 -6.4866 -3.6623 H 1 noname 0.0438 35 H12 19.8239 -5.5626 -2.5383 H 1 noname 0.0438 36 H13 22.4100 -12.1829 0.6349 H 1 noname 0.0629 37 H14 24.4832 -8.6327 1.5899 H 1 noname 0.0629 38 H15 21.9110 -4.5954 -2.6542 H 1 noname 0.1184 39 H16 21.7140 -5.2615 -1.1641 H 1 noname 0.1184 40 H17 24.3430 -13.3319 0.8830 H 1 noname 0.0863 41 H18 26.3391 -9.8747 2.0151 H 1 noname 0.0813 42 H19 27.8522 -11.8357 2.1121 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 2 9 5 26 1 10 6 7 1 11 6 27 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 28 1 16 9 11 1 17 9 29 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 30 1 22 11 31 1 23 12 15 1 24 12 32 1 25 13 16 2 26 13 33 1 27 14 17 1 28 14 34 1 29 14 35 1 30 15 18 2 31 15 36 1 32 16 18 1 33 16 37 1 34 17 38 1 35 17 39 1 36 18 19 1 37 19 20 1 38 19 21 2 39 20 22 2 40 20 40 1 41 21 23 1 42 21 41 1 43 22 23 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1