@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443565 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.4005 -2.8778 -3.0579 Cl 1 noname -0.0595 2 C1 5.0745 -1.4638 -3.9507 C.2 1 noname 0.0585 3 C2 3.7406 -1.2628 -4.3797 C.2 1 noname 0.0567 4 C3 6.0885 -0.5168 -4.2867 C.2 1 noname 0.0363 5 F1 2.7736 -2.0997 -4.1037 F 1 noname -0.1575 6 C4 3.4055 -0.1348 -5.1406 C.2 1 noname 0.0110 7 C5 5.7184 0.6220 -5.0596 C.2 1 noname 0.0050 8 C6 7.5123 -0.7168 -3.8617 C.3 1 noname 0.0896 9 C7 4.3874 0.8001 -5.4776 C.2 1 noname -0.0088 10 Cl2 6.7943 1.8490 -5.5336 Cl 1 noname -0.0802 11 O1 8.0063 0.4691 -3.2207 O.3 1 noname -0.2591 12 C8 8.3872 -1.1427 -5.0616 C.3 1 noname -0.0338 13 C9 9.2222 0.5711 -2.6007 C.2 1 noname 0.0201 14 C10 9.7271 1.8531 -2.3276 C.2 1 noname 0.0483 15 C11 9.9981 -0.5357 -2.2056 C.2 1 noname -0.0036 16 N1 10.9270 1.9951 -1.7166 N.2 1 noname -0.2575 17 N2 9.0371 2.9491 -2.6706 N.3 1 noname -0.1076 18 C12 11.2530 -0.3826 -1.5736 C.2 1 noname -0.0337 19 C13 11.6899 0.9412 -1.3436 C.2 1 noname -0.0085 20 C14 12.0369 -1.5125 -1.1986 C.2 1 noname -0.0376 21 C15 11.4148 -2.7085 -0.7556 C.2 1 noname -0.0289 22 C16 13.4557 -1.4805 -1.2716 C.2 1 noname -0.0371 23 C17 12.1957 -3.8244 -0.4145 C.2 1 noname -0.0182 24 C18 14.2356 -2.6024 -0.9335 C.2 1 noname -0.0289 25 C19 13.5826 -3.7673 -0.5115 C.2 1 noname -0.0103 26 C20 11.7547 -5.1463 0.0644 C.3 1 noname 0.0731 27 N3 14.0905 -4.9432 -0.1514 N.3 1 noname -0.1350 28 C21 13.0916 -5.7742 0.1924 C.2 1 noname 0.1346 29 C22 11.0157 -5.0392 1.4204 C.3 1 noname -0.0222 30 C23 10.8567 -5.8512 -0.9794 C.3 1 noname -0.0222 31 O2 13.2925 -6.9451 0.5824 O.2 1 noname -0.2722 32 C24 10.4347 -6.3951 1.8544 C.3 1 noname -0.0008 33 C25 10.2797 -7.1671 -0.4334 C.3 1 noname -0.0008 34 N4 9.5297 -6.9170 0.8125 N.3 1 noname -0.3062 35 C26 8.9056 -8.1689 1.2725 C.3 1 noname -0.0133 36 H1 2.4445 0.0061 -5.4545 H 1 noname 0.0654 37 H2 7.5863 -1.5157 -3.1287 H 1 noname 0.0658 38 H3 4.1174 1.6141 -6.0355 H 1 noname 0.0639 39 H4 7.9422 -2.0096 -5.5515 H 1 noname 0.0260 40 H5 8.4852 -0.3357 -5.7846 H 1 noname 0.0260 41 H6 9.3832 -1.4186 -4.7196 H 1 noname 0.0260 42 H7 9.6440 -1.4716 -2.3996 H 1 noname 0.0658 43 H8 9.3960 3.8281 -2.4765 H 1 noname 0.1258 44 H9 8.1791 2.8572 -3.1155 H 1 noname 0.1258 45 H10 12.5818 1.1223 -0.8806 H 1 noname 0.0846 46 H11 10.3998 -2.7744 -0.6745 H 1 noname 0.0632 47 H12 13.9357 -0.6375 -1.5925 H 1 noname 0.0629 48 H13 15.2536 -2.5684 -0.9995 H 1 noname 0.0639 49 H14 15.0335 -5.1681 -0.1394 H 1 noname 0.1371 50 H15 10.1857 -4.3372 1.3264 H 1 noname 0.0294 51 H16 11.6926 -4.6752 2.1964 H 1 noname 0.0294 52 H17 11.4206 -6.0591 -1.8913 H 1 noname 0.0294 53 H18 10.0157 -5.2021 -1.2324 H 1 noname 0.0294 54 H19 9.8757 -6.2470 2.7794 H 1 noname 0.0430 55 H20 11.2426 -7.1020 2.0444 H 1 noname 0.0430 56 H21 11.0866 -7.8800 -0.2543 H 1 noname 0.0430 57 H22 9.6067 -7.5820 -1.1843 H 1 noname 0.0430 58 H23 8.2316 -8.5488 0.5036 H 1 noname 0.0394 59 H24 9.6685 -8.9198 1.4836 H 1 noname 0.0394 60 H25 8.3276 -7.9809 2.1785 H 1 noname 0.0394 @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 36 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 37 1 15 9 38 1 16 11 13 1 17 12 39 1 18 12 40 1 19 12 41 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 42 1 26 16 19 2 27 17 43 1 28 17 44 1 29 18 20 1 30 18 19 1 31 19 45 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 46 1 36 22 24 2 37 22 47 1 38 23 25 2 39 23 26 1 40 24 25 1 41 24 48 1 42 25 27 1 43 26 28 1 44 26 29 1 45 26 30 1 46 27 28 1 47 27 49 1 48 28 31 2 49 29 32 1 50 29 50 1 51 29 51 1 52 30 33 1 53 30 52 1 54 30 53 1 55 32 34 1 56 32 54 1 57 32 55 1 58 33 34 1 59 33 56 1 60 33 57 1 61 34 35 1 62 35 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1