@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446996 38 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.1799 0.4343 1.8250 Cl 1 noname -0.0668 2 C1 5.5169 -1.0135 1.2451 C.2 1 noname 0.0119 3 C2 5.9508 -1.6315 0.0532 C.2 1 noname 0.0697 4 C3 4.4919 -1.6455 1.9671 C.2 1 noname 0.0390 5 N1 5.3598 -2.7914 -0.3307 N.2 1 noname -0.2275 6 N2 6.9468 -1.0765 -0.6867 N.3 1 noname 0.0434 7 N3 3.9518 -2.8044 1.5222 N.2 1 noname -0.2526 8 C4 4.3758 -3.3884 0.3792 C.2 1 noname 0.0832 9 C5 7.4587 -1.5764 -1.8367 C.2 1 noname 0.0349 10 N4 3.8078 -4.5413 -0.0246 N.3 1 noname -0.0633 11 N5 7.0577 -2.6604 -2.5236 N.2 1 noname -0.2137 12 C6 8.5307 -1.0164 -2.5186 C.2 1 noname -0.1109 13 C7 4.1737 -5.2323 -1.2155 C.3 1 noname 0.0715 14 C8 7.8606 -2.7643 -3.5945 C.2 1 noname -0.0438 15 N6 8.7626 -1.7694 -3.6015 N.3 1 noname -0.0740 16 C9 3.1917 -6.3002 -1.4635 C.2 1 noname 0.0640 17 C10 5.5907 -5.8312 -1.1065 C.3 1 noname -0.0420 18 C11 9.7696 -1.5643 -4.5805 C.3 1 noname -0.0673 19 N7 2.9986 -7.2871 -0.5534 N.2 1 noname -0.1930 20 N8 2.4636 -6.3132 -2.6074 N.2 1 noname -0.1930 21 C12 2.1016 -8.2821 -0.7574 C.2 1 noname 0.0702 22 C13 1.5526 -7.2831 -2.8634 C.2 1 noname 0.0702 23 C14 1.3406 -8.3120 -1.9343 C.2 1 noname 0.0914 24 F1 0.4716 -9.2570 -2.1563 F 1 noname -0.1490 25 H1 4.1428 -1.2375 2.8361 H 1 noname 0.0857 26 H2 7.3337 -0.2504 -0.3587 H 1 noname 0.1373 27 H3 3.0937 -4.9093 0.5183 H 1 noname 0.1320 28 H4 9.0496 -0.1824 -2.2406 H 1 noname 0.0825 29 H5 4.1527 -4.5373 -2.0584 H 1 noname 0.0550 30 H6 7.7936 -3.4963 -4.3025 H 1 noname 0.1015 31 H7 5.8216 -6.4062 -2.0044 H 1 noname 0.0251 32 H8 6.3266 -5.0332 -1.0084 H 1 noname 0.0251 33 H9 5.6566 -6.4832 -0.2344 H 1 noname 0.0251 34 H10 9.3075 -1.4273 -5.5594 H 1 noname 0.0436 35 H11 10.4285 -2.4333 -4.6154 H 1 noname 0.0436 36 H12 10.3665 -0.6813 -4.3464 H 1 noname 0.0436 37 H13 1.9826 -9.0090 -0.0503 H 1 noname 0.0872 38 H14 1.0226 -7.2610 -3.7353 H 1 noname 0.0872 @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 25 1 8 5 8 2 9 6 9 1 10 6 26 1 11 7 8 1 12 8 10 1 13 9 11 1 14 9 12 2 15 10 13 1 16 10 27 1 17 11 14 2 18 12 15 1 19 12 28 1 20 13 16 1 21 13 17 1 22 13 29 1 23 14 15 1 24 14 30 1 25 15 18 1 26 16 19 2 27 16 20 1 28 17 31 1 29 17 32 1 30 17 33 1 31 18 34 1 32 18 35 1 33 18 36 1 34 19 21 1 35 20 22 2 36 21 23 2 37 21 37 1 38 22 23 1 39 22 38 1 40 23 24 1 @SUBSTRUCTURE 1 noname 1