@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443925 43 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.7066 -3.6699 -3.9324 Cl 1 noname -0.0642 2 C1 14.5536 -4.9058 -4.0683 C.2 1 noname 0.0350 3 C2 14.7615 -6.0267 -4.9023 C.2 1 noname 0.0277 4 C3 13.3586 -4.8008 -3.3303 C.2 1 noname -0.0090 5 F1 15.8515 -6.1727 -5.6072 F 1 noname -0.1617 6 C4 13.7725 -7.0237 -4.9913 C.2 1 noname -0.0007 7 C5 12.3726 -5.8087 -3.4043 C.2 1 noname -0.0239 8 C6 12.5845 -6.9116 -4.2512 C.2 1 noname -0.0385 9 N1 11.1965 -5.7437 -2.7302 N.3 1 noname 0.0170 10 C7 11.0315 -5.3706 -1.4362 C.2 1 noname 0.0953 11 N2 12.0634 -5.0106 -0.6212 N.2 1 noname -0.2068 12 C8 9.7415 -5.3636 -0.8902 C.2 1 noname 0.0607 13 C9 11.8874 -4.6456 0.6768 C.2 1 noname 0.0652 14 O1 8.5445 -5.6735 -1.4521 O.3 1 noname -0.3598 15 C10 9.5895 -4.9856 0.4408 C.2 1 noname 0.1149 16 N3 10.6403 -4.6315 1.2148 N.2 1 noname -0.2097 17 C11 7.6255 -5.4895 -0.4711 C.2 1 noname 0.0986 18 C12 8.2335 -5.0655 0.7068 C.2 1 noname 0.1003 19 C13 6.2345 -5.6615 -0.5020 C.2 1 noname 0.0318 20 N4 7.5155 -4.8145 1.8249 N.2 1 noname -0.2097 21 C14 5.4644 -5.3984 0.6609 C.2 1 noname 0.0131 22 C15 6.1644 -4.9704 1.8219 C.2 1 noname 0.0190 23 C16 4.0464 -5.5554 0.6639 C.2 1 noname -0.0388 24 C17 3.2214 -4.6973 1.4380 C.2 1 noname -0.0003 25 C18 3.4184 -6.5713 -0.1069 C.2 1 noname -0.0419 26 C19 1.8294 -4.8713 1.4260 C.2 1 noname 0.0355 27 C20 2.0184 -6.7353 -0.1109 C.2 1 noname -0.0132 28 O2 0.8904 -4.1683 2.0811 O.3 1 noname -0.2447 29 C21 1.2403 -5.8683 0.6671 C.2 1 noname 0.0353 30 C22 -0.3676 -4.7622 1.7251 C.3 1 noname 0.1587 31 O3 -0.0956 -5.8392 0.8141 O.3 1 noname -0.2449 32 H1 13.1976 -3.9857 -2.7363 H 1 noname 0.0656 33 H2 13.9144 -7.8336 -5.5962 H 1 noname 0.0654 34 H3 11.8755 -7.6416 -4.3272 H 1 noname 0.0640 35 H4 10.4015 -6.0356 -3.2042 H 1 noname 0.1358 36 H5 12.6913 -4.3826 1.2468 H 1 noname 0.1062 37 H6 5.7924 -5.9614 -1.3710 H 1 noname 0.0658 38 H7 5.6584 -4.7814 2.6890 H 1 noname 0.0846 39 H8 3.6193 -3.9433 2.0000 H 1 noname 0.0657 40 H9 3.9793 -7.2143 -0.6669 H 1 noname 0.0630 41 H10 1.5803 -7.4702 -0.6658 H 1 noname 0.0651 42 H11 -1.0066 -4.0202 1.2442 H 1 noname 0.0892 43 H12 -0.8616 -5.1482 2.6181 H 1 noname 0.0892 @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 32 1 8 6 8 2 9 6 33 1 10 7 9 1 11 7 8 1 12 8 34 1 13 9 10 1 14 9 35 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 36 1 22 14 17 1 23 15 18 1 24 15 16 1 25 17 19 1 26 17 18 2 27 18 20 1 28 19 21 2 29 19 37 1 30 20 22 2 31 21 23 1 32 21 22 1 33 22 38 1 34 23 24 2 35 23 25 1 36 24 26 1 37 24 39 1 38 25 27 2 39 25 40 1 40 26 28 1 41 26 29 2 42 27 29 1 43 27 41 1 44 28 30 1 45 29 31 1 46 30 31 1 47 30 42 1 48 30 43 1 @SUBSTRUCTURE 1 noname 1