@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444356 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.6877 -20.1528 0.8780 Cl 1 noname -0.0717 2 C1 11.3827 -20.1468 0.8660 C.2 1 noname 0.0246 3 C2 12.1166 -20.3407 -0.3258 C.2 1 noname 0.0239 4 C3 12.0696 -19.9477 2.0781 C.2 1 noname -0.0073 5 N1 11.5055 -20.5347 -1.5208 N.3 1 noname -0.1269 6 C4 13.5236 -20.3157 -0.2908 C.2 1 noname 0.0154 7 C5 13.4746 -19.9347 2.1042 C.2 1 noname -0.0097 8 C6 11.2245 -21.7576 -2.0467 C.2 1 noname 0.1235 9 C7 14.2205 -20.1136 0.9202 C.2 1 noname -0.0026 10 O1 11.5224 -22.7835 -1.3887 O.2 1 noname -0.2701 11 C8 10.6074 -21.9005 -3.3187 C.2 1 noname 0.1148 12 C9 15.6315 -20.0966 0.9483 C.2 1 noname 0.0138 13 C10 10.2693 -20.7884 -4.1437 C.2 1 noname 0.1282 14 C11 10.3104 -23.1805 -3.8236 C.2 1 noname 0.0430 15 O2 16.2474 -20.4065 1.9953 O.2 1 noname -0.2958 16 N2 16.3395 -19.7265 -0.1466 N.3 1 noname -0.0727 17 O3 10.4863 -19.6044 -3.8036 O.2 1 noname -0.2690 18 N3 9.6953 -20.9764 -5.3616 N.3 1 noname -0.1037 19 C12 9.7093 -23.3634 -5.0966 C.2 1 noname 0.0178 20 C13 17.7634 -19.6944 -0.2065 C.3 1 noname 0.0407 21 C14 9.4133 -22.2093 -5.8545 C.2 1 noname 0.0667 22 C15 9.3793 -24.6084 -5.6785 C.2 1 noname 0.0393 23 C16 18.3304 -21.0644 -0.2605 C.2 1 noname -0.0472 24 C17 18.1944 -18.8753 -1.4415 C.3 1 noname -0.0207 25 N4 8.8512 -22.3113 -7.0795 N.2 1 noname -0.1838 26 N5 8.8173 -24.6344 -6.9125 N.2 1 noname -0.2066 27 C18 9.5972 -25.9213 -5.0505 C.3 1 noname 0.0400 28 C19 17.9643 -21.9563 -1.2915 C.2 1 noname -0.0522 29 C20 19.2443 -21.4973 0.7235 C.2 1 noname -0.0522 30 C21 17.7553 -17.4093 -1.3114 C.3 1 noname -0.0058 31 C22 8.5492 -23.5143 -7.6215 C.2 1 noname 0.1210 32 C23 18.5043 -23.2523 -1.3404 C.2 1 noname -0.0592 33 C24 19.7843 -22.7943 0.6755 C.2 1 noname -0.0592 34 N6 18.1962 -16.6572 -2.4864 N.3 1 noname -0.3303 35 O4 7.9881 -23.6332 -8.8544 O.3 1 noname -0.2092 36 C25 19.4152 -23.6713 -0.3573 C.2 1 noname -0.0613 37 C26 7.7291 -22.4621 -9.6294 C.3 1 noname 0.0456 38 H1 11.5546 -19.8117 2.9492 H 1 noname 0.0639 39 H2 11.2555 -19.7486 -2.0277 H 1 noname 0.1375 40 H3 14.0405 -20.4576 -1.1607 H 1 noname 0.0648 41 H4 13.9506 -19.7887 2.9962 H 1 noname 0.0631 42 H5 10.5383 -23.9974 -3.2575 H 1 noname 0.0640 43 H6 15.8464 -19.4445 -0.9315 H 1 noname 0.1320 44 H7 9.4833 -20.1993 -5.9006 H 1 noname 0.1390 45 H8 18.1383 -19.1684 0.6744 H 1 noname 0.0520 46 H9 19.2813 -18.9033 -1.5344 H 1 noname 0.0299 47 H10 17.7513 -19.2973 -2.3454 H 1 noname 0.0299 48 H11 10.0402 -25.8483 -4.0594 H 1 noname 0.0296 49 H12 8.6392 -26.4343 -4.9634 H 1 noname 0.0296 50 H13 10.2582 -26.5133 -5.6844 H 1 noname 0.0296 51 H14 17.3003 -21.6613 -2.0084 H 1 noname 0.0626 52 H15 19.5163 -20.8683 1.4785 H 1 noname 0.0626 53 H16 16.6683 -17.3522 -1.2394 H 1 noname 0.0426 54 H17 18.1983 -16.9712 -0.4164 H 1 noname 0.0426 55 H18 18.2322 -23.8903 -2.0893 H 1 noname 0.0622 56 H19 20.4442 -23.0983 1.3915 H 1 noname 0.0622 57 H20 17.9252 -15.6832 -2.3344 H 1 noname 0.1184 58 H21 19.2182 -16.6832 -2.4884 H 1 noname 0.1184 59 H22 19.8072 -24.6132 -0.3923 H 1 noname 0.0622 60 H23 7.2850 -22.7571 -10.5803 H 1 noname 0.0536 61 H24 7.0330 -21.8071 -9.1023 H 1 noname 0.0536 62 H25 8.6580 -21.9241 -9.8244 H 1 noname 0.0536 @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 38 1 8 5 8 1 9 5 39 1 10 6 9 2 11 6 40 1 12 7 9 1 13 7 41 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 42 1 25 16 20 1 26 16 43 1 27 18 21 1 28 18 44 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 45 1 34 21 25 1 35 22 26 2 36 22 27 1 37 23 28 2 38 23 29 1 39 24 30 1 40 24 46 1 41 24 47 1 42 25 31 2 43 26 31 1 44 27 48 1 45 27 49 1 46 27 50 1 47 28 32 1 48 28 51 1 49 29 33 2 50 29 52 1 51 30 34 1 52 30 53 1 53 30 54 1 54 31 35 1 55 32 36 2 56 32 55 1 57 33 36 1 58 33 56 1 59 34 57 1 60 34 58 1 61 35 37 1 62 36 59 1 63 37 60 1 64 37 61 1 65 37 62 1 @SUBSTRUCTURE 1 noname 1