@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447625 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 11.7964 -20.2286 6.0214 S 1 noname -0.0820 2 O1 13.1364 -20.1385 6.8705 O.2 1 noname -0.1923 3 O2 10.4063 -20.6305 6.6845 O.2 1 noname -0.1923 4 N1 11.6243 -18.6464 5.4655 N.3 1 noname 0.0977 5 C1 12.1413 -21.3155 4.7074 C.2 1 noname 0.0614 6 C2 10.8082 -18.2734 4.4524 C.2 1 noname 0.0433 7 C3 13.0863 -20.9735 3.7204 C.2 1 noname 0.1045 8 C4 11.4683 -22.5495 4.6245 C.2 1 noname 0.0438 9 C5 11.0022 -17.0173 3.8485 C.2 1 noname 0.0744 10 C6 9.7842 -19.1003 3.9575 C.2 1 noname 0.0050 11 F1 13.7293 -19.8424 3.7845 F 1 noname -0.1491 12 C7 13.3423 -21.8524 2.6514 C.2 1 noname 0.0636 13 C8 11.7312 -23.4325 3.5635 C.2 1 noname 0.0109 14 O3 11.9822 -16.1942 4.3186 O.3 1 noname -0.2392 15 N2 10.2201 -16.6522 2.7995 N.2 1 noname -0.2206 16 C9 8.9921 -18.7083 2.8584 C.2 1 noname -0.0147 17 C10 12.6632 -23.0815 2.5715 C.2 1 noname 0.0640 18 C11 12.1991 -14.9211 3.7066 C.3 1 noname 0.0441 19 C12 9.2440 -17.4422 2.2915 C.2 1 noname 0.0114 20 C13 7.9880 -19.5643 2.3345 C.2 1 noname 0.0473 21 F2 12.8991 -23.8944 1.5815 F 1 noname -0.1601 22 C14 8.2620 -20.8923 1.9235 C.2 1 noname 0.1038 23 C15 6.6729 -19.1032 2.2155 C.2 1 noname 0.0052 24 O4 9.4450 -21.2953 2.0265 O.2 1 noname -0.2739 25 N3 7.2728 -21.7283 1.4215 N.3 1 noname -0.1243 26 C16 5.6428 -19.9112 1.6846 C.2 1 noname -0.0302 27 C17 5.9617 -21.2422 1.2726 C.2 1 noname 0.0014 28 C18 7.6568 -23.0953 1.0856 C.3 1 noname 0.0227 29 C19 4.3137 -19.4282 1.5496 C.2 1 noname 0.0111 30 C20 4.9106 -22.0152 0.7176 C.2 1 noname -0.0224 31 C21 8.6898 -23.1713 -0.0613 C.3 1 noname -0.0342 32 C22 8.1458 -23.8913 2.3167 C.3 1 noname -0.0342 33 N4 3.3686 -20.2352 1.0157 N.2 1 noname -0.2780 34 C23 3.8196 -18.0951 1.9387 C.3 1 noname 0.0360 35 C24 3.6185 -21.4912 0.5986 C.2 1 noname 0.0258 36 C25 8.9668 -24.6363 -0.4313 C.3 1 noname -0.0255 37 C26 8.4448 -25.3503 1.9337 C.3 1 noname -0.0255 38 N5 2.6224 -22.2172 0.0737 N.3 1 noname -0.1187 39 C27 9.4767 -25.4073 0.7967 C.3 1 noname 0.0542 40 O5 9.7057 -26.7623 0.4368 O.3 1 noname -0.3930 41 H1 12.2233 -17.9773 5.8315 H 1 noname 0.1507 42 H2 10.7842 -22.8045 5.3376 H 1 noname 0.0641 43 H3 9.6191 -20.0094 4.3915 H 1 noname 0.0648 44 H4 14.0222 -21.5984 1.9335 H 1 noname 0.0684 45 H5 11.2372 -24.3235 3.5115 H 1 noname 0.0653 46 H6 11.3010 -14.3060 3.7906 H 1 noname 0.0535 47 H7 12.4581 -15.0470 2.6546 H 1 noname 0.0535 48 H8 13.0211 -14.4190 4.2166 H 1 noname 0.0535 49 H9 8.6999 -17.1101 1.4936 H 1 noname 0.0846 50 H10 6.4708 -18.1522 2.5186 H 1 noname 0.0638 51 H11 6.8168 -23.6743 0.7266 H 1 noname 0.0476 52 H12 5.0546 -22.9612 0.3817 H 1 noname 0.0673 53 H13 9.6338 -22.7092 0.2226 H 1 noname 0.0284 54 H14 8.2928 -22.6532 -0.9353 H 1 noname 0.0284 55 H15 9.0518 -23.4552 2.7307 H 1 noname 0.0284 56 H16 7.3707 -23.8783 3.0837 H 1 noname 0.0284 57 H17 3.0115 -18.2160 2.6607 H 1 noname 0.0296 58 H18 3.4255 -17.5930 1.0537 H 1 noname 0.0296 59 H19 4.5796 -17.4590 2.3837 H 1 noname 0.0296 60 H20 8.0507 -25.1003 -0.7993 H 1 noname 0.0293 61 H21 9.7228 -24.6723 -1.2163 H 1 noname 0.0293 62 H22 8.8377 -25.8743 2.8048 H 1 noname 0.0293 63 H23 7.5227 -25.8363 1.6137 H 1 noname 0.0293 64 H24 1.7353 -21.8321 -0.0022 H 1 noname 0.1257 65 H25 2.7864 -23.1231 -0.2322 H 1 noname 0.1257 66 H26 10.4147 -24.9672 1.1348 H 1 noname 0.0600 67 H27 10.0596 -27.3193 1.1618 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 41 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 42 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 43 1 19 12 17 2 20 12 44 1 21 13 17 1 22 13 45 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 46 1 29 18 47 1 30 18 48 1 31 19 49 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 25 1 36 23 26 1 37 23 50 1 38 25 27 1 39 25 28 1 40 26 29 1 41 26 27 2 42 27 30 1 43 28 31 1 44 28 32 1 45 28 51 1 46 29 33 2 47 29 34 1 48 30 35 2 49 30 52 1 50 31 36 1 51 31 53 1 52 31 54 1 53 32 37 1 54 32 55 1 55 32 56 1 56 33 35 1 57 34 57 1 58 34 58 1 59 34 59 1 60 35 38 1 61 36 39 1 62 36 60 1 63 36 61 1 64 37 39 1 65 37 62 1 66 37 63 1 67 38 64 1 68 38 65 1 69 39 40 1 70 39 66 1 71 40 67 1 @SUBSTRUCTURE 1 noname 1