@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439948 73 79 1 SMALL USER_CHARGES @ATOM 1 S1 17.8539 -13.4153 0.7171 S.3 1 noname -0.1998 2 C1 16.1269 -13.3023 0.5972 C.2 1 noname 0.0381 3 C2 17.9318 -11.7373 0.3072 C.2 1 noname 0.0198 4 C3 15.2559 -14.3872 0.8422 C.2 1 noname 0.0011 5 C4 15.6419 -12.0393 0.2142 C.2 1 noname 0.0191 6 C5 16.6938 -11.1283 0.0623 C.2 1 noname 0.0013 7 C6 19.1308 -11.0133 0.2182 C.2 1 noname -0.0230 8 C7 15.7408 -15.6501 1.2713 C.2 1 noname 0.0090 9 C8 13.8718 -14.1792 0.6563 C.2 1 noname -0.0248 10 C9 14.2508 -11.8362 0.0463 C.2 1 noname 0.0055 11 C10 16.6528 -9.7583 -0.2775 C.2 1 noname -0.0373 12 C11 19.0867 -9.6502 -0.1226 C.2 1 noname -0.0523 13 C12 16.5737 -15.7740 2.4103 C.2 1 noname 0.0537 14 C13 15.3738 -16.8220 0.5724 C.2 1 noname -0.0200 15 C14 13.3778 -12.9241 0.2614 C.2 1 noname -0.0214 16 N1 13.7678 -10.6402 -0.3706 N.3 1 noname -0.1316 17 C15 17.8507 -9.0253 -0.3695 C.2 1 noname -0.0549 18 O1 16.9177 -14.6580 3.1354 O.3 1 noname -0.1934 19 C16 17.0417 -17.0429 2.8304 C.2 1 noname 0.0217 20 C17 15.8367 -18.0819 0.9844 C.2 1 noname -0.0510 21 C18 12.7538 -9.9432 0.1984 C.2 1 noname 0.1367 22 C19 17.7436 -14.6850 4.2344 C.2 1 noname -0.0514 23 C20 17.8716 -17.0989 3.9744 C.2 1 noname 0.0918 24 C21 16.6686 -18.1938 2.1074 C.2 1 noname -0.0099 25 O2 12.1188 -10.3631 1.1924 O.2 1 noname -0.2709 26 C22 12.4328 -8.6221 -0.3524 C.3 1 noname 0.0729 27 N2 18.0425 -13.4819 4.8274 N.3 1 noname -0.1049 28 C23 18.2235 -15.9289 4.6704 C.2 1 noname 0.0683 29 O3 18.3215 -18.1898 4.3955 O.2 1 noname -0.2932 30 N3 13.6157 -7.7331 -0.3174 N.3 1 noname -0.2923 31 C24 18.8554 -13.3159 5.9974 C.3 1 noname 0.0286 32 C25 17.5305 -12.2519 4.2935 C.3 1 noname 0.0286 33 C26 13.8926 -7.2651 1.0585 C.3 1 noname 0.0116 34 C27 13.3996 -6.5671 -1.1953 C.3 1 noname 0.0116 35 C28 18.0354 -12.5978 7.0815 C.3 1 noname 0.0599 36 C29 16.7055 -11.5359 5.3735 C.3 1 noname 0.0599 37 C30 15.1315 -6.3580 1.0716 C.3 1 noname 0.0108 38 C31 14.6465 -5.6721 -1.1903 C.3 1 noname 0.0108 39 O4 17.4953 -11.3888 6.5525 O.3 1 noname -0.3786 40 N4 14.9235 -5.2020 0.1797 N.3 1 noname -0.3037 41 C32 16.1224 -4.3450 0.1817 C.3 1 noname -0.0132 42 H1 20.0247 -11.4722 0.3993 H 1 noname 0.0637 43 H2 13.2098 -14.9391 0.8183 H 1 noname 0.0630 44 H3 15.7717 -9.2813 -0.4535 H 1 noname 0.0629 45 H4 19.9516 -9.1142 -0.1905 H 1 noname 0.0623 46 H5 14.7717 -16.7650 -0.2515 H 1 noname 0.0630 47 H6 12.3728 -12.8051 0.1284 H 1 noname 0.0639 48 H7 14.2318 -10.2091 -1.1045 H 1 noname 0.1371 49 H8 17.8226 -8.0352 -0.6154 H 1 noname 0.0622 50 H9 15.5666 -18.9178 0.4655 H 1 noname 0.0623 51 H10 16.9976 -19.1157 2.3974 H 1 noname 0.0631 52 H11 11.6087 -8.1741 0.2065 H 1 noname 0.0527 53 H12 12.1127 -8.7651 -1.3853 H 1 noname 0.0527 54 H13 18.8324 -16.0078 5.4814 H 1 noname 0.0702 55 H14 19.7163 -12.6958 5.7435 H 1 noname 0.0459 56 H15 19.2254 -14.2478 6.4175 H 1 noname 0.0459 57 H16 16.8975 -12.3899 3.4165 H 1 noname 0.0459 58 H17 18.3674 -11.6129 4.0096 H 1 noname 0.0459 59 H18 14.0856 -8.1180 1.7106 H 1 noname 0.0444 60 H19 13.0376 -6.7090 1.4456 H 1 noname 0.0444 61 H20 12.5376 -5.9911 -0.8543 H 1 noname 0.0444 62 H21 13.2206 -6.9061 -2.2173 H 1 noname 0.0444 63 H22 18.6783 -12.3658 7.9315 H 1 noname 0.0580 64 H23 17.2244 -13.2478 7.4135 H 1 noname 0.0580 65 H24 16.4054 -10.5529 5.0116 H 1 noname 0.0580 66 H25 15.8145 -12.1228 5.5995 H 1 noname 0.0580 67 H26 15.2955 -6.0070 2.0916 H 1 noname 0.0443 68 H27 16.0005 -6.9330 0.7507 H 1 noname 0.0443 69 H28 14.4665 -4.8151 -1.8402 H 1 noname 0.0443 70 H29 15.4964 -6.2380 -1.5752 H 1 noname 0.0443 71 H30 15.9534 -3.4760 -0.4541 H 1 noname 0.0394 72 H31 16.3264 -3.9990 1.1957 H 1 noname 0.0394 73 H32 16.9883 -4.8969 -0.1881 H 1 noname 0.0394 @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 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 55 1 54 31 56 1 55 32 36 1 56 32 57 1 57 32 58 1 58 33 37 1 59 33 59 1 60 33 60 1 61 34 38 1 62 34 61 1 63 34 62 1 64 35 39 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 65 1 69 36 66 1 70 37 40 1 71 37 67 1 72 37 68 1 73 38 40 1 74 38 69 1 75 38 70 1 76 40 41 1 77 41 71 1 78 41 72 1 79 41 73 1 @SUBSTRUCTURE 1 noname 1