@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441915 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 28.2946 -11.3444 -2.2619 Cl 1 noname -0.0840 2 C1 29.5666 -12.3984 -1.8959 C.2 1 noname -0.0111 3 C2 30.8896 -11.9214 -1.8528 C.2 1 noname -0.0212 4 C3 29.3046 -13.7545 -1.6258 C.2 1 noname -0.0212 5 C4 31.9437 -12.7944 -1.5308 C.2 1 noname -0.0331 6 C5 30.3586 -14.6255 -1.3027 C.2 1 noname -0.0331 7 C6 31.6846 -14.1494 -1.2437 C.2 1 noname -0.0308 8 C7 32.7096 -14.9954 -0.8707 C.2 1 noname -0.0527 9 N1 33.3346 -14.9663 0.3033 N.3 1 noname 0.0024 10 C8 33.1676 -15.9534 -1.6777 C.2 1 noname 0.0080 11 C9 34.2936 -15.9144 0.3703 C.2 1 noname -0.0176 12 C10 33.0505 -14.0393 1.3664 C.3 1 noname 0.0841 13 S1 34.4326 -16.8974 -1.0456 S.3 1 noname -0.0740 14 N2 35.0716 -16.1023 1.4024 N.2 1 noname -0.2521 15 C11 31.7024 -14.2102 1.9454 C.2 1 noname 0.0502 16 O1 31.1254 -15.3092 1.7735 O.2 1 noname -0.2900 17 N3 31.0443 -13.2031 2.5945 N.3 1 noname -0.0635 18 C12 29.6702 -13.3231 2.9686 C.3 1 noname 0.0186 19 C13 31.6263 -11.9290 2.8805 C.3 1 noname 0.0186 20 C14 28.8661 -12.2550 2.2095 C.3 1 noname 0.0113 21 C15 30.8442 -10.8540 2.1105 C.3 1 noname 0.0113 22 N4 29.4151 -10.9099 2.4806 N.3 1 noname -0.3037 23 C16 28.6630 -9.8988 1.7176 C.3 1 noname -0.0132 24 H1 31.0946 -10.9403 -2.0478 H 1 noname 0.0638 25 H2 28.3485 -14.1145 -1.6538 H 1 noname 0.0638 26 H3 32.8987 -12.4343 -1.4917 H 1 noname 0.0630 27 H4 30.1545 -15.6035 -1.0927 H 1 noname 0.0630 28 H5 32.8065 -16.1134 -2.5877 H 1 noname 0.0718 29 H6 33.1445 -13.0372 0.9504 H 1 noname 0.0536 30 H7 33.7735 -14.1302 2.1794 H 1 noname 0.0536 31 H8 35.7156 -16.7793 1.3825 H 1 noname 0.1893 32 H9 29.2512 -14.3041 2.7356 H 1 noname 0.0449 33 H10 29.5712 -13.1541 4.0427 H 1 noname 0.0449 34 H11 31.5382 -11.7310 3.9496 H 1 noname 0.0449 35 H12 32.6803 -11.8640 2.6155 H 1 noname 0.0449 36 H13 27.8270 -12.2979 2.5366 H 1 noname 0.0443 37 H14 28.9101 -12.4699 1.1405 H 1 noname 0.0443 38 H15 30.9642 -11.0229 1.0385 H 1 noname 0.0443 39 H16 31.2492 -9.8739 2.3636 H 1 noname 0.0443 40 H17 29.0510 -8.9047 1.9427 H 1 noname 0.0394 41 H18 28.7520 -10.0848 0.6466 H 1 noname 0.0394 42 H19 27.6099 -9.9338 1.9997 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 2 9 5 26 1 10 6 7 1 11 6 27 1 12 7 8 1 13 8 9 1 14 8 10 2 15 9 11 1 16 9 12 1 17 10 13 1 18 10 28 1 19 11 14 2 20 11 13 1 21 12 15 1 22 12 29 1 23 12 30 1 24 14 31 1 25 15 16 2 26 15 17 1 27 17 18 1 28 17 19 1 29 18 20 1 30 18 32 1 31 18 33 1 32 19 21 1 33 19 34 1 34 19 35 1 35 20 22 1 36 20 36 1 37 20 37 1 38 21 22 1 39 21 38 1 40 21 39 1 41 22 23 1 42 23 40 1 43 23 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1