@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444625 39 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.7006 -14.1631 2.0796 Cl 1 noname 0.0016 2 C1 9.6286 -12.9761 1.5437 C.2 1 noname 0.0959 3 N1 9.9965 -11.6760 1.5357 N.2 1 noname -0.2078 4 N2 8.3925 -13.3130 1.1157 N.2 1 noname -0.2191 5 C2 9.1835 -10.6749 1.1148 C.2 1 noname 0.0513 6 C3 7.5185 -12.3760 0.6798 C.2 1 noname 0.0527 7 N3 9.5844 -9.3699 1.1118 N.3 1 noname 0.0104 8 C4 7.8854 -11.0049 0.6618 C.2 1 noname -0.0137 9 C5 6.2434 -12.7760 0.2428 C.2 1 noname -0.0057 10 C6 10.7634 -8.8008 1.4999 C.2 1 noname 0.0004 11 C7 6.9493 -10.0528 0.1988 C.2 1 noname -0.0214 12 C8 5.3233 -11.8179 -0.2131 C.2 1 noname -0.0349 13 C9 10.8393 -7.4028 1.3279 C.2 1 noname -0.0317 14 C10 11.8863 -9.4688 2.0439 C.2 1 noname -0.0317 15 C11 5.6763 -10.4588 -0.2350 C.2 1 noname -0.0501 16 C12 11.9963 -6.6897 1.6800 C.2 1 noname 0.0129 17 C13 13.0433 -8.7557 2.4000 C.2 1 noname 0.0129 18 C14 13.1063 -7.3627 2.2200 C.2 1 noname -0.0047 19 S1 14.5502 -6.4956 2.6461 S 1 noname -0.1221 20 O1 14.2602 -4.9376 2.5071 O.2 1 noname -0.1983 21 O2 15.1172 -7.1696 3.9711 O.2 1 noname -0.1983 22 N4 15.6352 -6.8786 1.4101 N.3 1 noname 0.0034 23 C15 15.5131 -6.2195 0.1591 C.3 1 noname 0.0047 24 C16 16.6441 -7.8475 1.6481 C.3 1 noname 0.0047 25 H1 8.9264 -8.7428 0.7778 H 1 noname 0.1357 26 H2 5.9824 -13.7629 0.2578 H 1 noname 0.0645 27 H3 7.1843 -9.0598 0.1749 H 1 noname 0.0630 28 H4 4.3983 -12.1099 -0.5300 H 1 noname 0.0623 29 H5 10.0433 -6.8937 0.9400 H 1 noname 0.0639 30 H6 11.8813 -10.4748 2.1930 H 1 noname 0.0639 31 H7 5.0062 -9.7647 -0.5670 H 1 noname 0.0622 32 H8 12.0302 -5.6796 1.5420 H 1 noname 0.0639 33 H9 13.8443 -9.2517 2.7920 H 1 noname 0.0639 34 H10 16.2631 -6.5725 -0.5487 H 1 noname 0.0408 35 H11 14.5211 -6.4085 -0.2527 H 1 noname 0.0408 36 H12 15.6401 -5.1464 0.3042 H 1 noname 0.0408 37 H13 17.2581 -8.0065 0.7612 H 1 noname 0.0408 38 H14 17.2821 -7.5075 2.4642 H 1 noname 0.0408 39 H15 16.1771 -8.7915 1.9302 H 1 noname 0.0408 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 25 1 12 8 11 2 13 9 12 1 14 9 26 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 27 1 19 12 15 2 20 12 28 1 21 13 16 1 22 13 29 1 23 14 17 2 24 14 30 1 25 15 31 1 26 16 18 2 27 16 32 1 28 17 18 1 29 17 33 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 24 1 36 23 34 1 37 23 35 1 38 23 36 1 39 24 37 1 40 24 38 1 41 24 39 1 @SUBSTRUCTURE 1 noname 1