@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446911 39 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.3041 -17.7020 3.5575 Cl 1 noname -0.0762 2 C1 20.5832 -16.6861 4.7125 C.2 1 noname 0.0140 3 C2 19.7002 -15.6111 4.4026 C.2 1 noname 0.0042 4 C3 20.8581 -17.0030 6.0595 C.2 1 noname -0.0202 5 C4 19.3531 -15.1811 3.0947 C.2 1 noname 0.0511 6 C5 19.0971 -14.9101 5.4735 C.2 1 noname -0.0231 7 C6 20.2621 -16.2800 7.1024 C.2 1 noname -0.0423 8 O1 18.1542 -14.6231 2.7848 O.3 1 noname -0.3621 9 C7 20.1291 -15.1741 1.9358 C.2 1 noname 0.0074 10 C8 19.3751 -15.2360 6.8095 C.2 1 noname -0.0507 11 C9 18.1381 -14.2770 1.4759 C.2 1 noname 0.0466 12 C10 19.3630 -14.6241 0.9219 C.2 1 noname 0.0082 13 C11 17.0871 -13.7140 0.7889 C.2 1 noname 0.0661 14 C12 16.1332 -12.9230 1.3070 C.2 1 noname 0.1173 15 C13 15.0822 -12.4100 0.5950 C.2 1 noname 0.1347 16 C14 15.9601 -12.4340 2.5759 C.2 1 noname 0.0837 17 O2 14.8851 -12.5990 -0.6278 O.2 1 noname -0.2621 18 N1 14.3071 -11.6630 1.4170 N.3 1 noname -0.1441 19 O3 16.7060 -12.5740 3.5689 O.2 1 noname -0.2800 20 N2 14.8522 -11.6850 2.5930 N.3 1 noname 0.0469 21 C15 13.1732 -10.9751 1.1071 C.2 1 noname -0.0127 22 C16 12.1782 -11.5350 0.2752 C.2 1 noname -0.0288 23 C17 12.9691 -9.6821 1.6351 C.2 1 noname -0.0288 24 C18 11.0112 -10.8140 -0.0296 C.2 1 noname -0.0516 25 C19 11.8022 -8.9601 1.3302 C.2 1 noname -0.0516 26 C20 10.8242 -9.5250 0.4963 C.2 1 noname -0.0600 27 H1 21.4880 -17.7719 6.2965 H 1 noname 0.0638 28 H2 18.4511 -14.1391 5.2886 H 1 noname 0.0630 29 H3 20.4651 -16.5189 8.0734 H 1 noname 0.0623 30 H4 21.0940 -15.4890 1.8429 H 1 noname 0.0651 31 H5 18.9331 -14.7120 7.5655 H 1 noname 0.0622 32 H6 19.6540 -14.4840 -0.0459 H 1 noname 0.0651 33 H7 17.0361 -13.9179 -0.1818 H 1 noname 0.0660 34 H8 14.5191 -11.2120 3.3710 H 1 noname 0.1520 35 H9 12.3002 -12.4718 -0.1086 H 1 noname 0.0639 36 H10 13.6741 -9.2611 2.2401 H 1 noname 0.0639 37 H11 10.2992 -11.2269 -0.6335 H 1 noname 0.0623 38 H12 11.6672 -8.0241 1.7142 H 1 noname 0.0623 39 H13 9.9772 -9.0000 0.2743 H 1 noname 0.0622 @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 27 1 8 5 8 1 9 5 9 2 10 6 10 2 11 6 28 1 12 7 10 1 13 7 29 1 14 8 11 1 15 9 12 1 16 9 30 1 17 10 31 1 18 11 13 1 19 11 12 2 20 12 32 1 21 13 14 2 22 13 33 1 23 14 15 1 24 14 16 1 25 15 17 2 26 15 18 1 27 16 19 2 28 16 20 1 29 18 21 1 30 18 20 1 31 20 34 1 32 21 22 2 33 21 23 1 34 22 24 1 35 22 35 1 36 23 25 2 37 23 36 1 38 24 26 2 39 24 37 1 40 25 26 1 41 25 38 1 42 26 39 1 @SUBSTRUCTURE 1 noname 1