@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439896 64 69 1 SMALL USER_CHARGES @ATOM 1 S1 8.2239 -6.2531 0.9808 S.3 1 noname -0.1998 2 C1 6.5168 -6.1290 0.6949 C.2 1 noname 0.0381 3 C2 8.3648 -4.5990 0.4978 C.2 1 noname 0.0198 4 C3 5.6168 -7.2039 0.8679 C.2 1 noname 0.0011 5 C4 6.0768 -4.8580 0.2859 C.2 1 noname 0.0191 6 C5 7.1568 -3.9760 0.1579 C.2 1 noname 0.0013 7 C6 9.5838 -3.9060 0.4369 C.2 1 noname -0.0230 8 C7 6.0657 -8.4988 1.2329 C.2 1 noname 0.0090 9 C8 4.2437 -6.9569 0.6550 C.2 1 noname -0.0248 10 C9 4.6998 -4.6259 0.0550 C.2 1 noname 0.0055 11 C10 7.1668 -2.6269 -0.2590 C.2 1 noname -0.0373 12 C11 9.5897 -2.5619 0.0220 C.2 1 noname -0.0523 13 C12 7.0647 -9.1708 0.4860 C.2 1 noname 0.0537 14 C13 5.4987 -9.1558 2.3480 C.2 1 noname -0.0200 15 C14 3.7927 -5.6869 0.2580 C.2 1 noname -0.0214 16 N1 4.2447 -3.3979 -0.2998 N.3 1 noname -0.1316 17 C15 8.3847 -1.9249 -0.3249 C.2 1 noname -0.0549 18 O1 7.6056 -8.5737 -0.6278 O.3 1 noname -0.1934 19 C16 7.4986 -10.4647 0.8581 C.2 1 noname 0.0217 20 C17 5.9257 -10.4397 2.7210 C.2 1 noname -0.0510 21 C18 3.4407 -3.1279 -1.3568 C.2 1 noname 0.1366 22 C19 8.6035 -9.1387 -1.3888 C.2 1 noname -0.0514 23 C20 8.5015 -11.0806 0.0731 C.2 1 noname 0.0918 24 C21 6.9235 -11.0926 1.9811 C.2 1 noname -0.0099 25 O2 3.0117 -4.0208 -2.1227 O.2 1 noname -0.2709 26 C22 3.0987 -1.7268 -1.6327 C.3 1 noname 0.0723 27 N2 9.0904 -8.3976 -2.4377 N.3 1 noname -0.1049 28 C23 9.0554 -10.4206 -1.0387 C.2 1 noname 0.0683 29 O3 8.9295 -12.2236 0.3502 O.2 1 noname -0.2932 30 N3 4.3066 -0.8868 -1.7907 N.3 1 noname -0.3010 31 C24 10.1364 -8.8116 -3.3286 C.3 1 noname 0.0286 32 C25 8.5774 -7.0866 -2.7126 C.3 1 noname 0.0286 33 C26 5.0285 -1.2018 -3.0406 C.3 1 noname -0.0131 34 C27 3.9215 0.5361 -1.8036 C.3 1 noname -0.0131 35 C28 11.2883 -7.7955 -3.2595 C.3 1 noname 0.0599 36 C29 9.7274 -6.0715 -2.6276 C.3 1 noname 0.0599 37 O4 10.7842 -6.4815 -3.4925 O.3 1 noname -0.3786 38 H1 10.4557 -4.3729 0.6869 H 1 noname 0.0637 39 H2 3.5597 -7.7059 0.7760 H 1 noname 0.0630 40 H3 6.3087 -2.1459 -0.5199 H 1 noname 0.0629 41 H4 10.4706 -2.0489 -0.0289 H 1 noname 0.0623 42 H5 4.7736 -8.6977 2.9030 H 1 noname 0.0630 43 H6 2.7927 -5.5369 0.1131 H 1 noname 0.0639 44 H7 4.5737 -2.6389 0.2041 H 1 noname 0.1371 45 H8 8.3926 -0.9508 -0.6279 H 1 noname 0.0622 46 H9 5.5106 -10.8997 3.5321 H 1 noname 0.0623 47 H10 7.2245 -12.0276 2.2632 H 1 noname 0.0631 48 H11 2.5136 -1.3608 -0.7866 H 1 noname 0.0527 49 H12 2.4806 -1.6678 -2.5307 H 1 noname 0.0527 50 H13 9.7834 -10.8896 -1.5726 H 1 noname 0.0702 51 H14 9.7443 -8.8255 -4.3465 H 1 noname 0.0459 52 H15 10.5403 -9.7965 -3.1116 H 1 noname 0.0459 53 H16 8.1674 -7.0705 -3.7226 H 1 noname 0.0459 54 H17 7.7924 -6.7735 -2.0236 H 1 noname 0.0459 55 H18 5.9004 -0.5527 -3.1345 H 1 noname 0.0394 56 H19 5.3724 -2.2367 -3.0266 H 1 noname 0.0394 57 H20 4.3785 -1.0537 -3.9036 H 1 noname 0.0394 58 H21 4.8125 1.1581 -1.8986 H 1 noname 0.0394 59 H22 3.2505 0.7421 -2.6396 H 1 noname 0.0394 60 H23 3.4185 0.7911 -0.8706 H 1 noname 0.0394 61 H24 12.0333 -8.0375 -4.0174 H 1 noname 0.0580 62 H25 11.7533 -7.8395 -2.2735 H 1 noname 0.0580 63 H26 9.3693 -5.0865 -2.9295 H 1 noname 0.0580 64 H27 10.0933 -6.0215 -1.6015 H 1 noname 0.0580 @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 38 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 39 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 40 1 22 12 17 1 23 12 41 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 42 1 28 15 43 1 29 16 21 1 30 16 44 1 31 17 45 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 46 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 47 1 44 26 30 1 45 26 48 1 46 26 49 1 47 27 31 1 48 27 32 1 49 28 50 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 51 1 54 31 52 1 55 32 36 1 56 32 53 1 57 32 54 1 58 33 55 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 37 1 65 35 61 1 66 35 62 1 67 36 37 1 68 36 63 1 69 36 64 1 @SUBSTRUCTURE 1 noname 1