@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442151 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 21.8484 -19.3039 6.8266 S.3 1 noname -0.1932 2 C1 20.3224 -18.5388 6.4987 C.2 1 noname 0.1009 3 C2 21.3704 -19.3419 8.4856 C.2 1 noname 0.0278 4 N1 19.5414 -18.3418 7.5757 N.2 1 noname -0.2160 5 N2 19.8564 -18.1428 5.2908 N.3 1 noname 0.0537 6 C3 20.1114 -18.7848 8.7006 C.2 1 noname 0.0190 7 C4 22.1163 -19.8628 9.5546 C.2 1 noname 0.0168 8 C5 20.4363 -18.2288 4.0669 C.2 1 noname 0.0472 9 C6 19.5633 -18.7318 9.9917 C.2 1 noname 0.0014 10 C7 21.5842 -19.8217 10.8586 C.2 1 noname 0.0162 11 N3 19.6733 -17.7627 3.0500 N.2 1 noname -0.2340 12 C8 21.7132 -18.7427 3.7670 C.2 1 noname -0.0015 13 C9 20.3052 -19.2527 11.0697 C.2 1 noname -0.0082 14 O1 22.3552 -20.3447 11.8576 O.3 1 noname -0.2758 15 C10 20.0843 -17.7777 1.7611 C.2 1 noname 0.0884 16 C11 22.1402 -18.7597 2.4251 C.2 1 noname 0.0463 17 C12 21.9331 -20.3656 13.2237 C.3 1 noname 0.0423 18 N4 21.3052 -18.2766 1.4701 N.2 1 noname -0.2366 19 N5 19.3082 -17.3156 0.7622 N.3 1 noname -0.0667 20 C13 23.4731 -19.3076 2.0551 C.3 1 noname 0.3147 21 C14 18.0042 -16.7686 1.0012 C.3 1 noname 0.0144 22 F1 24.4330 -18.5386 2.6801 F 1 noname -0.1939 23 F2 23.7210 -19.1486 0.7082 F 1 noname -0.1939 24 C15 23.5760 -20.7615 2.3801 C.2 1 noname -0.0254 25 C16 17.4122 -17.9505 0.1463 C.3 1 noname -0.0348 26 C17 18.5312 -15.4086 0.4063 C.3 1 noname -0.0348 27 C18 24.4960 -21.2595 3.3332 C.2 1 noname -0.0194 28 C19 22.7230 -21.6865 1.7342 C.2 1 noname -0.0194 29 C20 17.7001 -17.7945 -1.3715 C.3 1 noname -0.0255 30 C21 18.7221 -15.4626 -1.1335 C.3 1 noname -0.0255 31 C22 24.5609 -22.6314 3.6302 C.2 1 noname -0.0013 32 C23 22.7839 -23.0594 2.0283 C.2 1 noname -0.0013 33 C24 17.6561 -16.3245 -1.8424 C.3 1 noname 0.0542 34 C25 23.7039 -23.5333 2.9783 C.2 1 noname 0.0244 35 O2 17.9010 -16.2894 -3.2404 O.3 1 noname -0.3930 36 F3 23.7618 -24.8051 3.2543 F 1 noname -0.1655 37 H1 18.9724 -17.7458 5.3009 H 1 noname 0.1381 38 H2 23.0372 -20.2697 9.3857 H 1 noname 0.0665 39 H3 18.6413 -18.3238 10.1467 H 1 noname 0.0646 40 H4 22.3302 -19.0996 4.4900 H 1 noname 0.0677 41 H5 19.9082 -19.2166 12.0087 H 1 noname 0.0650 42 H6 22.7131 -20.8326 13.8257 H 1 noname 0.0535 43 H7 21.7701 -19.3496 13.5857 H 1 noname 0.0535 44 H8 21.0141 -20.9456 13.3277 H 1 noname 0.0535 45 H9 19.6502 -17.3576 -0.1436 H 1 noname 0.1315 46 H10 17.1292 -16.3326 0.5273 H 1 noname 0.0469 47 H11 16.3221 -18.0275 0.2693 H 1 noname 0.0283 48 H12 17.7811 -18.9285 0.4764 H 1 noname 0.0283 49 H13 17.8412 -14.5816 0.6253 H 1 noname 0.0283 50 H14 19.4731 -15.0886 0.8663 H 1 noname 0.0283 51 H15 25.1249 -20.6214 3.8212 H 1 noname 0.0628 52 H16 22.0480 -21.3564 1.0423 H 1 noname 0.0628 53 H17 16.9601 -18.3704 -1.9284 H 1 noname 0.0293 54 H18 18.6870 -18.2024 -1.5934 H 1 noname 0.0293 55 H19 18.6770 -14.4466 -1.5285 H 1 noname 0.0293 56 H20 19.7080 -15.8705 -1.3595 H 1 noname 0.0293 57 H21 25.2308 -22.9683 4.3223 H 1 noname 0.0653 58 H22 22.1579 -23.7083 1.5503 H 1 noname 0.0653 59 H23 16.6651 -15.9094 -1.6514 H 1 noname 0.0600 60 H24 17.2570 -16.7964 -3.7773 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 37 1 10 6 9 1 11 7 10 2 12 7 38 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 39 1 17 10 14 1 18 10 13 1 19 11 15 1 20 12 16 2 21 12 40 1 22 13 41 1 23 14 17 1 24 15 18 2 25 15 19 1 26 16 20 1 27 16 18 1 28 17 42 1 29 17 43 1 30 17 44 1 31 19 21 1 32 19 45 1 33 20 22 1 34 20 23 1 35 20 24 1 36 21 25 1 37 21 26 1 38 21 46 1 39 24 27 2 40 24 28 1 41 25 29 1 42 25 47 1 43 25 48 1 44 26 30 1 45 26 49 1 46 26 50 1 47 27 31 1 48 27 51 1 49 28 32 2 50 28 52 1 51 29 33 1 52 29 53 1 53 29 54 1 54 30 33 1 55 30 55 1 56 30 56 1 57 31 34 2 58 31 57 1 59 32 34 1 60 32 58 1 61 33 35 1 62 33 59 1 63 34 36 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1