@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443926 43 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.1741 -6.1317 -5.8684 Cl 1 noname -0.0905 2 C1 14.7571 -5.9716 -4.9584 C.2 1 noname -0.0349 3 C2 14.6290 -4.9237 -4.0283 C.2 1 noname -0.0269 4 C3 13.6991 -6.8816 -5.1313 C.2 1 noname -0.0269 5 C4 13.4501 -4.7916 -3.2733 C.2 1 noname -0.0457 6 C5 12.5231 -6.7475 -4.3733 C.2 1 noname -0.0457 7 C6 12.3911 -5.7125 -3.4283 C.2 1 noname -0.0252 8 N1 11.2181 -5.6325 -2.7472 N.3 1 noname 0.0170 9 C7 11.0530 -5.2855 -1.4452 C.2 1 noname 0.0953 10 N2 12.0810 -4.9504 -0.6162 N.2 1 noname -0.2068 11 C8 9.7600 -5.2844 -0.9052 C.2 1 noname 0.0606 12 C9 11.9000 -4.6134 0.6896 C.2 1 noname 0.0652 13 O1 8.5661 -5.5824 -1.4791 O.3 1 noname -0.3598 14 C10 9.6020 -4.9384 0.4336 C.2 1 noname 0.1149 15 N3 10.6500 -4.6063 1.2206 N.2 1 noname -0.2097 16 C11 7.6431 -5.4264 -0.4962 C.2 1 noname 0.0986 17 C12 8.2450 -5.0274 0.6937 C.2 1 noname 0.1003 18 C13 6.2541 -5.6093 -0.5341 C.2 1 noname 0.0318 19 N4 7.5220 -4.8103 1.8146 N.2 1 noname -0.2097 20 C14 5.4791 -5.3873 0.6338 C.2 1 noname 0.0131 21 C15 6.1720 -4.9783 1.8057 C.2 1 noname 0.0190 22 C16 4.0641 -5.5722 0.6328 C.2 1 noname -0.0388 23 C17 3.4621 -6.5761 -0.1700 C.2 1 noname -0.0003 24 C18 3.2161 -4.7612 1.4358 C.2 1 noname -0.0419 25 C19 2.0691 -6.7431 -0.1500 C.2 1 noname 0.0355 26 C20 1.8191 -4.9381 1.4459 C.2 1 noname -0.0132 27 O2 1.3211 -7.6300 -0.8279 O.3 1 noname -0.2447 28 C21 1.2651 -5.9411 0.6409 C.2 1 noname 0.0353 29 C22 -0.0388 -7.3720 -0.4449 C.3 1 noname 0.1587 30 O3 -0.0258 -6.2860 0.4950 O.3 1 noname -0.2449 31 H1 15.3860 -4.2506 -3.8973 H 1 noname 0.0638 32 H2 13.7750 -7.6445 -5.8072 H 1 noname 0.0638 33 H3 13.3660 -4.0166 -2.6143 H 1 noname 0.0639 34 H4 11.7611 -7.4134 -4.5092 H 1 noname 0.0639 35 H5 10.4191 -5.8984 -3.2272 H 1 noname 0.1358 36 H6 12.7019 -4.3684 1.2696 H 1 noname 0.1062 37 H7 5.8171 -5.8942 -1.4110 H 1 noname 0.0658 38 H8 5.6630 -4.8153 2.6757 H 1 noname 0.0846 39 H9 4.0240 -7.1941 -0.7570 H 1 noname 0.0657 40 H10 3.6100 -4.0192 2.0178 H 1 noname 0.0630 41 H11 1.2211 -4.3481 2.0249 H 1 noname 0.0651 42 H12 -0.4698 -8.2599 0.0191 H 1 noname 0.0892 43 H13 -0.6268 -7.0960 -1.3228 H 1 noname 0.0892 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 2 9 5 33 1 10 6 7 1 11 6 34 1 12 7 8 1 13 8 9 1 14 8 35 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 36 1 22 13 16 1 23 14 17 1 24 14 15 1 25 16 18 1 26 16 17 2 27 17 19 1 28 18 20 2 29 18 37 1 30 19 21 2 31 20 22 1 32 20 21 1 33 21 38 1 34 22 23 2 35 22 24 1 36 23 25 1 37 23 39 1 38 24 26 2 39 24 40 1 40 25 27 1 41 25 28 2 42 26 28 1 43 26 41 1 44 27 29 1 45 28 30 1 46 29 30 1 47 29 42 1 48 29 43 1 @SUBSTRUCTURE 1 noname 1