@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4035 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 2.1272 -0.0885 1.7725 S.3 1 noname -0.0500 2 S2 2.2052 -0.1434 3.8405 S.3 1 noname -0.0500 3 C1 0.5402 0.4874 1.3775 C.2 1 noname -0.0143 4 C2 3.3911 1.0705 4.1965 C.2 1 noname -0.0143 5 N1 -0.5947 -0.1594 1.7126 N.3 1 noname -0.0058 6 C3 0.2392 1.6675 0.6826 C.2 1 noname 0.0355 7 N2 4.7010 0.7876 4.3426 N.3 1 noname -0.0058 8 C4 3.1720 2.4465 4.3456 C.2 1 noname 0.0355 9 C5 -1.6357 0.5495 1.2447 C.2 1 noname -0.0539 10 C6 -0.6878 -1.3863 2.4286 C.3 1 noname -0.0542 11 C7 -1.1557 1.6865 0.5947 C.2 1 noname -0.0113 12 C8 1.1481 2.6445 0.2127 C.2 1 noname 0.1020 13 C9 5.3569 1.9356 4.5836 C.2 1 noname -0.0539 14 C10 5.2519 -0.5222 4.2376 C.3 1 noname -0.0542 15 C11 4.4369 2.9855 4.5976 C.2 1 noname -0.0113 16 C12 1.9440 3.1365 4.2486 C.2 1 noname 0.1020 17 C13 -3.0147 0.2906 1.3397 C.2 1 noname -0.0096 18 C14 -2.0497 2.6046 0.0108 C.2 1 noname -0.0222 19 O1 0.7001 3.6715 -0.3461 O.2 1 noname -0.2736 20 N3 2.4880 2.4926 0.4058 N.3 1 noname -0.1376 21 C15 6.7288 2.1727 4.7907 C.2 1 noname -0.0096 22 C16 4.8618 4.3075 4.8307 C.2 1 noname -0.0222 23 O2 1.9300 4.3815 4.3887 O.2 1 noname -0.2736 24 N4 0.7850 2.4606 4.0247 N.3 1 noname -0.1376 25 C17 -3.9157 1.2087 0.7648 C.2 1 noname 0.0099 26 C18 -3.4337 2.3586 0.1039 C.2 1 noname -0.0208 27 C19 3.4869 3.3416 0.0399 C.2 1 noname -0.0222 28 C20 7.1607 3.4927 5.0207 C.2 1 noname 0.0099 29 C21 6.2327 4.5536 5.0438 C.2 1 noname -0.0208 30 C22 -0.4579 2.9917 3.8878 C.2 1 noname -0.0222 31 O3 -5.2467 0.9897 0.8469 O.3 1 noname -0.2846 32 C23 4.6538 3.3236 0.8289 C.2 1 noname -0.0361 33 C24 3.4448 4.1876 -1.0919 C.2 1 noname -0.0361 34 O4 8.4725 3.7497 5.2188 O.3 1 noname -0.2846 35 C25 -1.5429 2.2458 4.3888 C.2 1 noname -0.0361 36 C26 -0.7159 4.2047 3.2119 C.2 1 noname -0.0361 37 C27 5.7477 4.1477 0.5150 C.2 1 noname -0.0544 38 C28 4.5367 5.0137 -1.4078 C.2 1 noname -0.0544 39 C29 -2.8599 2.7108 4.2399 C.2 1 noname -0.0544 40 C30 -2.0319 4.6748 3.0650 C.2 1 noname -0.0544 41 C31 5.6876 4.9957 -0.6027 C.2 1 noname -0.0620 42 C32 -3.1050 3.9268 3.5799 C.2 1 noname -0.0620 43 H1 -1.2088 -2.1272 1.8217 H 1 noname 0.0436 44 H2 -1.2448 -1.2302 3.3536 H 1 noname 0.0436 45 H3 0.2980 -1.7782 2.6787 H 1 noname 0.0436 46 H4 5.0518 -0.9231 3.2427 H 1 noname 0.0436 47 H5 4.7908 -1.1731 4.9817 H 1 noname 0.0436 48 H6 6.3298 -0.5211 4.3997 H 1 noname 0.0436 49 H7 -3.3557 -0.5422 1.8208 H 1 noname 0.0670 50 H8 -1.7117 3.4406 -0.4660 H 1 noname 0.0630 51 H9 2.7659 1.7087 0.8968 H 1 noname 0.1374 52 H10 7.3997 1.4047 4.7738 H 1 noname 0.0670 53 H11 4.1978 5.0816 4.8477 H 1 noname 0.0630 54 H12 0.8420 1.4957 3.9938 H 1 noname 0.1374 55 H13 -4.0937 3.0177 -0.3099 H 1 noname 0.0650 56 H14 6.5536 5.5066 5.2128 H 1 noname 0.0650 57 H15 -5.4998 0.1679 1.3169 H 1 noname 0.2181 58 H16 4.7087 2.7087 1.6410 H 1 noname 0.0639 59 H17 2.6248 4.2007 -1.6968 H 1 noname 0.0639 60 H18 9.0535 2.9618 5.1848 H 1 noname 0.2181 61 H19 -1.3770 1.3579 4.8648 H 1 noname 0.0639 62 H20 0.0519 4.7418 2.8070 H 1 noname 0.0639 63 H21 6.5876 4.1257 1.0951 H 1 noname 0.0623 64 H22 4.4966 5.6227 -2.2267 H 1 noname 0.0623 65 H23 -3.6390 2.1629 4.6059 H 1 noname 0.0623 66 H24 -2.2080 5.5518 2.5750 H 1 noname 0.0623 67 H25 6.4815 5.5927 -0.8337 H 1 noname 0.0622 68 H26 -4.0620 4.2629 3.4680 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 49 1 34 18 26 2 35 18 50 1 36 20 27 1 37 20 51 1 38 21 28 2 39 21 52 1 40 22 29 2 41 22 53 1 42 24 30 1 43 24 54 1 44 25 31 1 45 25 26 1 46 26 55 1 47 27 32 2 48 27 33 1 49 28 34 1 50 28 29 1 51 29 56 1 52 30 35 2 53 30 36 1 54 31 57 1 55 32 37 1 56 32 58 1 57 33 38 2 58 33 59 1 59 34 60 1 60 35 39 1 61 35 61 1 62 36 40 2 63 36 62 1 64 37 41 2 65 37 63 1 66 38 41 1 67 38 64 1 68 39 42 2 69 39 65 1 70 40 42 1 71 40 66 1 72 41 67 1 73 42 68 1 @SUBSTRUCTURE 1 noname 1