@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446260 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.1774 -20.6200 11.1067 Cl 1 noname -0.0748 2 C1 17.1493 -20.8019 9.4198 C.2 1 noname 0.0216 3 C2 15.9723 -20.9859 8.6368 C.2 1 noname 0.0292 4 C3 18.4132 -20.7519 8.7948 C.2 1 noname -0.0118 5 C4 16.1302 -21.1158 7.2359 C.2 1 noname 0.0099 6 C5 14.5633 -21.0548 9.1419 C.3 1 noname 0.4176 7 C6 18.5332 -20.8889 7.4049 C.2 1 noname -0.0220 8 C7 17.3932 -21.0888 6.6140 C.2 1 noname -0.0099 9 F1 14.3732 -20.9588 10.4959 F 1 noname -0.1660 10 F2 13.8202 -20.0398 8.5870 F 1 noname -0.1660 11 F3 13.9922 -22.2508 8.7730 F 1 noname -0.1660 12 N1 17.5471 -21.1988 5.2711 N.3 1 noname -0.1253 13 C8 17.0131 -22.1617 4.4821 C.2 1 noname 0.1200 14 O1 17.2630 -22.0667 3.2602 O.2 1 noname -0.2544 15 N2 16.2500 -23.1707 4.9852 N.3 1 noname -0.1253 16 C9 15.6550 -24.1726 4.2862 C.2 1 noname -0.0123 17 C10 14.4099 -24.6355 4.7483 C.2 1 noname -0.0280 18 C11 16.2399 -24.7985 3.1653 C.2 1 noname -0.0280 19 C12 13.7419 -25.6785 4.0834 C.2 1 noname -0.0307 20 C13 15.5729 -25.8415 2.5004 C.2 1 noname -0.0307 21 C14 14.3058 -26.2844 2.9404 C.2 1 noname -0.0365 22 C15 13.6478 -27.3453 2.2745 C.2 1 noname 0.0463 23 C16 12.3048 -27.4852 1.9205 C.2 1 noname 0.0450 24 C17 14.2548 -28.5322 1.8545 C.2 1 noname 0.0486 25 C18 11.1648 -26.6642 1.9906 C.2 1 noname 0.0642 26 C19 12.1578 -28.7442 1.3456 C.2 1 noname 0.1306 27 O2 13.3497 -29.3772 1.3036 O.3 1 noname -0.3401 28 N3 9.9828 -27.1572 1.5417 N.2 1 noname -0.2297 29 N4 11.1847 -25.4032 2.4426 N.3 1 noname -0.1102 30 N5 10.9617 -29.1961 0.9057 N.2 1 noname -0.2015 31 C20 9.8657 -28.4031 1.0138 C.2 1 noname 0.0648 32 H1 19.2622 -20.6128 9.3448 H 1 noname 0.0638 33 H2 15.3002 -21.2338 6.6520 H 1 noname 0.0646 34 H3 19.4571 -20.8488 6.9720 H 1 noname 0.0639 35 H4 18.1240 -20.5517 4.8361 H 1 noname 0.1385 36 H5 16.0790 -23.1506 5.9382 H 1 noname 0.1385 37 H6 13.9819 -24.2125 5.5724 H 1 noname 0.0639 38 H7 17.1559 -24.5015 2.8294 H 1 noname 0.0639 39 H8 12.8438 -25.9994 4.4484 H 1 noname 0.0629 40 H9 16.0178 -26.2704 1.6875 H 1 noname 0.0629 41 H10 15.2447 -28.7522 1.9676 H 1 noname 0.0908 42 H11 10.3637 -24.8871 2.4567 H 1 noname 0.1258 43 H12 12.0146 -24.9991 2.7347 H 1 noname 0.1258 44 H13 8.9587 -28.7370 0.6868 H 1 noname 0.1063 @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 5 8 2 9 5 33 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 34 1 15 8 12 1 16 12 13 1 17 12 35 1 18 13 14 2 19 13 15 1 20 15 16 1 21 15 36 1 22 16 17 2 23 16 18 1 24 17 19 1 25 17 37 1 26 18 20 2 27 18 38 1 28 19 21 2 29 19 39 1 30 20 21 1 31 20 40 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 2 36 23 26 1 37 24 27 1 38 24 41 1 39 25 28 1 40 25 29 1 41 26 30 2 42 26 27 1 43 28 31 2 44 29 42 1 45 29 43 1 46 30 31 1 47 31 44 1 @SUBSTRUCTURE 1 noname 1