@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442259 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.8227 -20.1070 2.1903 Cl 1 noname -0.0607 2 C1 11.1996 -19.8470 1.7474 C.2 1 noname 0.0542 3 C2 10.3285 -19.3379 2.7404 C.2 1 noname 0.0560 4 C3 10.7135 -20.1140 0.4324 C.2 1 noname 0.0302 5 F1 10.7195 -19.0829 3.9615 F 1 noname -0.1575 6 C4 8.9845 -19.0819 2.4375 C.2 1 noname 0.0108 7 C5 9.3495 -19.8169 0.1455 C.2 1 noname 0.0006 8 C6 11.6065 -20.6659 -0.6374 C.3 1 noname 0.0348 9 C7 8.4984 -19.3168 1.1475 C.2 1 noname -0.0095 10 Cl2 8.6385 -19.9938 -1.3874 Cl 1 noname -0.0816 11 S1 12.5955 -22.0898 -0.1214 S.3 1 noname -0.1006 12 C8 12.5435 -19.5828 -1.2004 C.3 1 noname -0.0487 13 C9 11.6174 -23.4798 0.2476 C.2 1 noname -0.0033 14 C10 12.2383 -24.6507 0.7086 C.2 1 noname 0.0470 15 C11 10.2183 -23.4847 0.1027 C.2 1 noname -0.0065 16 N1 11.4913 -25.7397 1.0037 N.2 1 noname -0.2588 17 N2 13.5673 -24.7117 0.8617 N.3 1 noname -0.1125 18 C12 9.4433 -24.6207 0.4237 C.2 1 noname -0.0344 19 C13 10.1422 -25.7606 0.8798 C.2 1 noname 0.0102 20 C14 8.0272 -24.6137 0.3068 C.2 1 noname 0.0130 21 C15 7.1331 -25.6586 0.5258 C.2 1 noname 0.0297 22 C16 7.1971 -23.5506 -0.0371 C.2 1 noname -0.0664 23 N3 5.8781 -25.2266 0.3299 N.2 1 noname -0.2932 24 N4 5.9221 -23.9736 -0.0040 N.3 1 noname -0.0216 25 C17 4.7770 -23.1725 -0.2770 C.3 1 noname -0.0220 26 C18 3.8859 -23.0834 0.9740 C.3 1 noname -0.0199 27 C19 3.9680 -23.7714 -1.4399 C.3 1 noname -0.0199 28 C20 2.6099 -22.2894 0.6590 C.3 1 noname -0.0030 29 C21 2.6869 -22.9534 -1.6679 C.3 1 noname -0.0030 30 N5 1.8698 -22.9174 -0.4458 N.3 1 noname -0.3165 31 H1 8.3564 -18.7138 3.1535 H 1 noname 0.0654 32 H2 11.0305 -21.0278 -1.4864 H 1 noname 0.0468 33 H3 7.5184 -19.1098 0.9476 H 1 noname 0.0639 34 H4 13.1334 -20.0098 -2.0123 H 1 noname 0.0245 35 H5 11.9554 -18.7508 -1.5923 H 1 noname 0.0245 36 H6 13.2234 -19.2118 -0.4343 H 1 noname 0.0245 37 H7 9.7633 -22.6427 -0.2432 H 1 noname 0.0642 38 H8 14.1172 -23.9396 0.6548 H 1 noname 0.1258 39 H9 13.9782 -25.5297 1.1797 H 1 noname 0.1258 40 H10 9.6452 -26.6166 1.1278 H 1 noname 0.0846 41 H11 7.3821 -26.6096 0.7999 H 1 noname 0.0863 42 H12 7.4961 -22.6036 -0.2640 H 1 noname 0.0816 43 H13 5.0810 -22.1605 -0.5539 H 1 noname 0.0527 44 H14 3.6119 -24.0874 1.3020 H 1 noname 0.0299 45 H15 4.4339 -22.5854 1.7751 H 1 noname 0.0299 46 H16 3.6979 -24.8024 -1.2069 H 1 noname 0.0299 47 H17 4.5729 -23.7574 -2.3469 H 1 noname 0.0299 48 H18 2.8708 -21.2633 0.3931 H 1 noname 0.0428 49 H19 1.9748 -22.2724 1.5441 H 1 noname 0.0428 50 H20 2.9478 -21.9373 -1.9679 H 1 noname 0.0428 51 H21 2.1078 -23.4183 -2.4658 H 1 noname 0.0428 52 H22 1.6918 -23.8873 -0.1748 H 1 noname 0.1222 @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 31 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 32 1 15 9 33 1 16 11 13 1 17 12 34 1 18 12 35 1 19 12 36 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 37 1 26 16 19 2 27 17 38 1 28 17 39 1 29 18 20 1 30 18 19 1 31 19 40 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 41 1 36 22 24 1 37 22 42 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 27 1 42 25 43 1 43 26 28 1 44 26 44 1 45 26 45 1 46 27 29 1 47 27 46 1 48 27 47 1 49 28 30 1 50 28 48 1 51 28 49 1 52 29 30 1 53 29 50 1 54 29 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1