@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442263 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 26.4559 -23.1461 7.7965 Cl 1 noname -0.0607 2 C1 25.3759 -22.0311 7.0986 C.2 1 noname 0.0542 3 C2 25.9038 -20.7751 6.7137 C.2 1 noname 0.0560 4 C3 23.9959 -22.3290 6.8826 C.2 1 noname 0.0302 5 F1 27.1587 -20.4480 6.8887 F 1 noname -0.1575 6 C4 25.0788 -19.8151 6.1138 C.2 1 noname 0.0108 7 C5 23.1818 -21.3370 6.2617 C.2 1 noname 0.0006 8 C6 23.4159 -23.6529 7.2847 C.3 1 noname 0.0348 9 C7 23.7288 -20.0960 5.8868 C.2 1 noname -0.0095 10 Cl2 21.5288 -21.5349 5.9248 Cl 1 noname -0.0816 11 S1 24.3388 -25.0378 6.5748 S.3 1 noname -0.1008 12 C8 23.2928 -23.8148 8.8117 C.3 1 noname -0.0487 13 C9 24.1208 -24.8598 4.8619 C.2 1 noname -0.0047 14 C10 25.2257 -24.7667 4.0070 C.2 1 noname 0.0432 15 C11 22.8348 -24.7857 4.3049 C.2 1 noname -0.0112 16 N1 25.0256 -24.5806 2.6830 N.2 1 noname -0.2601 17 N2 26.4736 -24.8437 4.4890 N.3 1 noname -0.1130 18 C12 22.6147 -24.5897 2.9170 C.2 1 noname -0.0367 19 C13 23.7896 -24.4826 2.1311 C.2 1 noname 0.0056 20 C14 21.2887 -24.4996 2.3561 C.2 1 noname -0.0106 21 C15 20.1297 -24.8236 3.1071 C.2 1 noname 0.0174 22 C16 21.0647 -24.0666 1.0262 C.2 1 noname -0.0370 23 C17 18.8337 -24.7346 2.5702 C.2 1 noname 0.0635 24 C18 19.7736 -23.9615 0.4873 C.2 1 noname -0.0005 25 F2 17.8447 -24.9585 3.3922 F 1 noname -0.1570 26 C19 18.6287 -24.3255 1.2303 C.2 1 noname 0.0371 27 C20 17.3407 -24.1925 0.6303 C.2 1 noname 0.0313 28 O1 17.2287 -23.3784 -0.3175 O.2 1 noname -0.2913 29 N3 16.1996 -24.8864 0.9584 N.3 1 noname -0.0620 30 C21 16.1986 -26.2143 1.5014 C.3 1 noname 0.0297 31 C22 14.9026 -24.3764 0.6225 C.3 1 noname 0.0297 32 C23 15.4796 -27.1623 0.5265 C.3 1 noname 0.0600 33 C24 14.2286 -25.3173 -0.3843 C.3 1 noname 0.0600 34 O2 14.2056 -26.6332 0.1646 O.3 1 noname -0.3786 35 H1 25.4587 -18.9080 5.8378 H 1 noname 0.0654 36 H2 22.3999 -23.7688 6.9198 H 1 noname 0.0468 37 H3 23.1467 -19.3819 5.4439 H 1 noname 0.0639 38 H4 24.2617 -23.7748 9.3037 H 1 noname 0.0245 39 H5 22.8338 -24.7798 9.0297 H 1 noname 0.0245 40 H6 22.6548 -23.0268 9.2138 H 1 noname 0.0245 41 H7 22.0517 -24.8557 4.9500 H 1 noname 0.0642 42 H8 27.2285 -24.7786 3.8861 H 1 noname 0.1258 43 H9 26.6195 -24.9606 5.4400 H 1 noname 0.1258 44 H10 23.7385 -24.3505 1.1222 H 1 noname 0.0846 45 H11 20.2117 -25.1355 4.0741 H 1 noname 0.0660 46 H12 21.8426 -23.7945 0.4263 H 1 noname 0.0629 47 H13 19.6756 -23.6285 -0.4735 H 1 noname 0.0631 48 H14 17.2025 -26.6123 1.6465 H 1 noname 0.0459 49 H15 15.6706 -26.2173 2.4565 H 1 noname 0.0459 50 H16 14.9396 -23.3703 0.2005 H 1 noname 0.0459 51 H17 14.2946 -24.3403 1.5285 H 1 noname 0.0459 52 H18 15.3446 -28.1362 0.9975 H 1 noname 0.0580 53 H19 16.0875 -27.2852 -0.3703 H 1 noname 0.0580 54 H20 14.7895 -25.3132 -1.3203 H 1 noname 0.0580 55 H21 13.2085 -24.9822 -0.5743 H 1 noname 0.0580 @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 8 1 8 6 9 2 9 6 35 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 36 1 15 9 37 1 16 11 13 1 17 12 38 1 18 12 39 1 19 12 40 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 41 1 26 16 19 2 27 17 42 1 28 17 43 1 29 18 20 1 30 18 19 1 31 19 44 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 45 1 36 22 24 2 37 22 46 1 38 23 25 1 39 23 26 2 40 24 26 1 41 24 47 1 42 26 27 1 43 27 28 2 44 27 29 1 45 29 30 1 46 29 31 1 47 30 32 1 48 30 48 1 49 30 49 1 50 31 33 1 51 31 50 1 52 31 51 1 53 32 34 1 54 32 52 1 55 32 53 1 56 33 34 1 57 33 54 1 58 33 55 1 @SUBSTRUCTURE 1 noname 1