@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444922 63 66 1 SMALL USER_CHARGES @ATOM 1 F1 18.8620 -6.5251 2.7299 F 1 noname -0.1661 2 C1 18.8260 -6.0110 1.4538 C.3 1 noname 0.4161 3 F2 19.0429 -4.6579 1.5639 F 1 noname -0.1661 4 F3 17.5519 -6.2090 0.9788 F 1 noname -0.1661 5 C2 19.8180 -6.6150 0.5248 C.2 1 noname -0.0059 6 C3 20.7060 -7.6390 0.9269 C.2 1 noname -0.0132 7 C4 19.8830 -6.1610 -0.8091 C.2 1 noname -0.0261 8 C5 21.6480 -8.2120 0.0369 C.2 1 noname -0.0313 9 C6 20.8050 -6.7090 -1.7111 C.2 1 noname -0.0480 10 C7 22.5340 -9.2490 0.4619 C.2 1 noname -0.0302 11 C8 21.6780 -7.7230 -1.2911 C.2 1 noname -0.0452 12 C9 23.0630 -9.2710 1.7760 C.2 1 noname -0.0084 13 C10 22.9060 -10.2931 -0.4170 C.2 1 noname -0.0314 14 C11 23.9360 -10.2930 2.2161 C.2 1 noname 0.0533 15 C12 23.7660 -11.3211 -0.0019 C.2 1 noname -0.0034 16 C13 24.2750 -11.3250 1.3051 C.2 1 noname 0.0471 17 C14 24.4850 -10.3520 3.5242 C.2 1 noname 0.0329 18 N1 25.0910 -12.3340 1.6931 N.2 1 noname -0.1887 19 C15 24.2409 -9.3929 4.4873 C.2 1 noname 0.0909 20 C16 25.3210 -11.4310 3.8783 C.2 1 noname 0.0568 21 C17 25.6249 -12.4340 2.9373 C.2 1 noname 0.0562 22 O1 24.3839 -8.2038 4.2523 O.2 1 noname -0.2586 23 O2 23.9119 -9.7399 5.7184 O.3 1 noname -0.2183 24 C18 26.4589 -13.5270 3.2433 C.2 1 noname 0.0412 25 O3 26.9369 -13.6770 4.3924 O.2 1 noname -0.2853 26 N2 26.7599 -14.4220 2.2753 N.3 1 noname -0.0662 27 C19 27.5959 -15.5570 2.4674 C.3 1 noname 0.0184 28 C20 26.8548 -16.6171 3.3175 C.3 1 noname -0.0119 29 C21 27.9679 -16.1220 1.0803 C.3 1 noname -0.0372 30 C22 27.6798 -17.8031 3.6265 C.2 1 noname -0.0662 31 C23 28.7429 -15.0909 0.2423 C.3 1 noname -0.0546 32 C24 27.3268 -19.0751 3.1286 C.2 1 noname -0.0476 33 C25 28.8318 -17.6770 4.4296 C.2 1 noname -0.0476 34 C26 29.1559 -15.6959 -1.1046 C.3 1 noname -0.0653 35 C27 28.1168 -20.2001 3.4226 C.2 1 noname -0.0313 36 C28 29.6229 -18.8010 4.7237 C.2 1 noname -0.0313 37 C29 29.2658 -20.0640 4.2187 C.2 1 noname -0.0019 38 O4 30.0218 -21.1481 4.4958 O.3 1 noname -0.2861 39 H1 20.6540 -7.9820 1.8860 H 1 noname 0.0635 40 H2 19.2519 -5.4239 -1.1261 H 1 noname 0.0628 41 H3 20.8430 -6.3689 -2.6721 H 1 noname 0.0622 42 H4 22.3479 -8.0970 -1.9651 H 1 noname 0.0629 43 H5 22.8109 -8.5209 2.4211 H 1 noname 0.0636 44 H6 22.5399 -10.3240 -1.3700 H 1 noname 0.0629 45 H7 24.0149 -12.0681 -0.6519 H 1 noname 0.0645 46 H8 25.7150 -11.4820 4.8204 H 1 noname 0.0655 47 H9 23.7938 -8.9768 6.3215 H 1 noname 0.2216 48 H10 26.4029 -14.2589 1.3883 H 1 noname 0.1317 49 H11 28.5139 -15.2480 2.9734 H 1 noname 0.0472 50 H12 25.9517 -16.9140 2.7785 H 1 noname 0.0332 51 H13 26.5428 -16.1690 4.2626 H 1 noname 0.0332 52 H14 27.0588 -16.4100 0.5493 H 1 noname 0.0282 53 H15 28.5969 -17.0030 1.2054 H 1 noname 0.0282 54 H16 28.1168 -14.2168 0.0604 H 1 noname 0.0264 55 H17 29.6379 -14.7819 0.7834 H 1 noname 0.0264 56 H18 26.4947 -19.1830 2.5475 H 1 noname 0.0626 57 H19 29.0968 -16.7639 4.8017 H 1 noname 0.0626 58 H20 29.7019 -14.9518 -1.6836 H 1 noname 0.0230 59 H21 29.7959 -16.5629 -0.9385 H 1 noname 0.0230 60 H22 28.2678 -16.0019 -1.6596 H 1 noname 0.0230 61 H23 27.8547 -21.1151 3.0557 H 1 noname 0.0650 62 H24 30.4548 -18.6990 5.3048 H 1 noname 0.0650 63 H25 30.8068 -20.9670 5.0549 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 39 1 9 7 9 2 10 7 40 1 11 8 10 1 12 8 11 2 13 9 11 1 14 9 41 1 15 10 12 2 16 10 13 1 17 11 42 1 18 12 14 1 19 12 43 1 20 13 15 2 21 13 44 1 22 14 16 1 23 14 17 2 24 15 16 1 25 15 45 1 26 16 18 2 27 17 19 1 28 17 20 1 29 18 21 1 30 19 22 2 31 19 23 1 32 20 21 2 33 20 46 1 34 21 24 1 35 23 47 1 36 24 25 2 37 24 26 1 38 26 27 1 39 26 48 1 40 27 28 1 41 27 29 1 42 27 49 1 43 28 30 1 44 28 50 1 45 28 51 1 46 29 31 1 47 29 52 1 48 29 53 1 49 30 32 2 50 30 33 1 51 31 34 1 52 31 54 1 53 31 55 1 54 32 35 1 55 32 56 1 56 33 36 2 57 33 57 1 58 34 58 1 59 34 59 1 60 34 60 1 61 35 37 2 62 35 61 1 63 36 37 1 64 36 62 1 65 37 38 1 66 38 63 1 @SUBSTRUCTURE 1 noname 1