@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439924 61 66 1 SMALL USER_CHARGES @ATOM 1 S1 7.5974 -5.5377 0.8917 S.3 1 noname -0.1999 2 C1 5.8762 -5.3976 0.7237 C.2 1 noname 0.0381 3 C2 7.7193 -3.8906 0.3808 C.2 1 noname 0.0197 4 C3 4.9812 -6.4606 0.9788 C.2 1 noname 0.0010 5 C4 5.4192 -4.1295 0.3228 C.2 1 noname 0.0190 6 C5 6.4962 -3.2595 0.1168 C.2 1 noname 0.0012 7 C6 8.9373 -3.2075 0.2368 C.2 1 noname -0.0230 8 C7 5.4421 -7.7536 1.3369 C.2 1 noname 0.0090 9 C8 3.5980 -6.2046 0.8529 C.2 1 noname -0.0248 10 C9 4.0310 -3.8844 0.1898 C.2 1 noname 0.0055 11 C10 6.4892 -1.9104 -0.2960 C.2 1 noname -0.0374 12 C11 8.9273 -1.8644 -0.1801 C.2 1 noname -0.0524 13 C12 6.3871 -8.4476 0.5409 C.2 1 noname 0.0537 14 C13 4.9410 -8.3856 2.4970 C.2 1 noname -0.0200 15 C14 3.1330 -4.9384 0.4599 C.2 1 noname -0.0215 16 N1 3.5510 -2.6863 -0.2341 N.3 1 noname -0.1347 17 C15 7.7052 -1.2173 -0.4440 C.2 1 noname -0.0550 18 O1 6.8641 -7.8755 -0.6150 O.3 1 noname -0.1934 19 C16 6.8321 -9.7396 0.9090 C.2 1 noname 0.0217 20 C17 5.3800 -9.6676 2.8651 C.2 1 noname -0.0510 21 C18 2.6198 -1.9413 0.4140 C.2 1 noname 0.1298 22 C19 7.8130 -8.4615 -1.4220 C.2 1 noname -0.0514 23 C20 7.7791 -10.3796 0.0740 C.2 1 noname 0.0918 24 C21 6.3240 -10.3426 2.0771 C.2 1 noname -0.0099 25 O2 2.1278 -2.2992 1.5090 O.2 1 noname -0.2757 26 C22 2.1588 -0.6801 -0.1810 C.3 1 noname 0.0338 27 N2 8.2500 -7.7404 -2.5060 N.3 1 noname -0.1049 28 C23 8.2710 -9.7425 -1.0799 C.2 1 noname 0.0683 29 O3 8.2120 -11.5226 0.3431 O.2 1 noname -0.2932 30 C24 3.2998 0.3158 -0.4439 C.3 1 noname 0.0006 31 C25 9.2410 -8.1774 -3.4480 C.3 1 noname 0.0286 32 C26 7.7419 -6.4243 -2.7670 C.3 1 noname 0.0286 33 N3 4.0648 0.5839 0.7761 N.3 1 noname -0.3299 34 C27 10.4080 -7.1762 -3.4539 C.3 1 noname 0.0599 35 C28 8.9079 -5.4241 -2.7559 C.3 1 noname 0.0599 36 O4 9.9089 -5.8581 -3.6739 O.3 1 noname -0.3786 37 H1 9.8203 -3.6805 0.4319 H 1 noname 0.0637 38 H2 2.9179 -6.9455 1.0289 H 1 noname 0.0630 39 H3 5.6181 -1.4223 -0.4880 H 1 noname 0.0629 40 H4 9.8063 -1.3583 -0.2890 H 1 noname 0.0623 41 H5 4.2559 -7.9115 3.0881 H 1 noname 0.0630 42 H6 2.1278 -4.7884 0.3619 H 1 noname 0.0639 43 H7 3.9259 -2.3182 -1.0480 H 1 noname 0.1371 44 H8 7.7012 -0.2422 -0.7430 H 1 noname 0.0622 45 H9 5.0129 -10.1086 3.7092 H 1 noname 0.0623 46 H10 6.6350 -11.2746 2.3562 H 1 noname 0.0631 47 H11 1.4317 -0.2121 0.4850 H 1 noname 0.0374 48 H12 1.6647 -0.9021 -1.1269 H 1 noname 0.0374 49 H13 8.9620 -10.2285 -1.6479 H 1 noname 0.0702 50 H14 2.8727 1.2529 -0.8038 H 1 noname 0.0430 51 H15 3.9667 -0.0780 -1.2119 H 1 noname 0.0430 52 H16 8.7939 -8.1973 -4.4430 H 1 noname 0.0459 53 H17 9.6430 -9.1654 -3.2410 H 1 noname 0.0459 54 H18 7.2779 -6.4122 -3.7550 H 1 noname 0.0459 55 H19 6.9979 -6.0932 -2.0409 H 1 noname 0.0459 56 H20 4.7487 1.3080 0.5482 H 1 noname 0.1184 57 H21 3.4157 0.9910 1.4532 H 1 noname 0.1184 58 H22 11.1080 -7.4362 -4.2479 H 1 noname 0.0580 59 H23 10.9249 -7.2162 -2.4938 H 1 noname 0.0580 60 H24 8.5479 -4.4370 -3.0449 H 1 noname 0.0580 61 H25 9.3319 -5.3721 -1.7518 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 37 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 38 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 39 1 22 12 17 1 23 12 40 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 41 1 28 15 42 1 29 16 21 1 30 16 43 1 31 17 44 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 45 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 46 1 44 26 30 1 45 26 47 1 46 26 48 1 47 27 31 1 48 27 32 1 49 28 49 1 50 30 33 1 51 30 50 1 52 30 51 1 53 31 34 1 54 31 52 1 55 31 53 1 56 32 35 1 57 32 54 1 58 32 55 1 59 33 56 1 60 33 57 1 61 34 36 1 62 34 58 1 63 34 59 1 64 35 36 1 65 35 60 1 66 35 61 1 @SUBSTRUCTURE 1 noname 1