@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439890 69 74 1 SMALL USER_CHARGES @ATOM 1 S1 7.7084 -5.5531 1.0731 S.3 1 noname -0.1999 2 C1 6.0084 -5.4201 0.7522 C.2 1 noname 0.0381 3 C2 7.8764 -3.9181 0.5352 C.2 1 noname 0.0197 4 C3 5.0923 -6.4790 0.9403 C.2 1 noname 0.0010 5 C4 5.5913 -4.1620 0.2853 C.2 1 noname 0.0190 6 C5 6.6823 -3.2960 0.1482 C.2 1 noname 0.0012 7 C6 9.1033 -3.2390 0.4732 C.2 1 noname -0.0230 8 C7 5.5272 -7.7680 1.3393 C.2 1 noname 0.0090 9 C8 3.7263 -6.2280 0.6893 C.2 1 noname -0.0248 10 C9 4.2242 -3.9310 0.0063 C.2 1 noname 0.0055 11 C10 6.7113 -1.9620 -0.3116 C.2 1 noname -0.0374 12 C11 9.1313 -1.9110 0.0123 C.2 1 noname -0.0524 13 C12 6.5202 -8.4619 0.6064 C.2 1 noname 0.0537 14 C13 4.9572 -8.3949 2.4704 C.2 1 noname -0.0200 15 C14 3.2992 -4.9709 0.2274 C.2 1 noname -0.0215 16 N1 3.7842 -2.7349 -0.4465 N.3 1 noname -0.1347 17 C15 7.9382 -1.2750 -0.3785 C.2 1 noname -0.0550 18 O1 7.0531 -7.8959 -0.5264 O.3 1 noname -0.1934 19 C16 6.9552 -9.7448 1.0125 C.2 1 noname 0.0217 20 C17 5.3831 -9.6698 2.8744 C.2 1 noname -0.0510 21 C18 3.2871 -2.5278 -1.6905 C.2 1 noname 0.1298 22 C19 8.0400 -8.4828 -1.2824 C.2 1 noname -0.0514 23 C20 7.9581 -10.3788 0.2395 C.2 1 noname 0.0918 24 C21 6.3821 -10.3418 2.1525 C.2 1 noname -0.0099 25 O2 3.1640 -3.4578 -2.5204 O.2 1 noname -0.2757 26 C22 2.9371 -1.1628 -2.1024 C.3 1 noname 0.0340 27 N2 8.5070 -7.7748 -2.3624 N.3 1 noname -0.1049 28 C23 8.5000 -9.7518 -0.8973 C.2 1 noname 0.0683 29 O3 8.3930 -11.5117 0.5506 O.2 1 noname -0.2932 30 C24 3.8780 -0.6478 -3.2044 C.3 1 noname 0.0035 31 C25 9.5449 -8.2087 -3.2513 C.3 1 noname 0.0286 32 C26 7.9769 -6.4788 -2.6773 C.3 1 noname 0.0286 33 N3 3.7009 -1.4267 -4.4383 N.3 1 noname -0.3149 34 C27 10.6869 -7.1797 -3.2342 C.3 1 noname 0.0599 35 C28 9.1159 -5.4487 -2.6483 C.3 1 noname 0.0599 36 C29 4.7138 -1.0477 -5.4333 C.3 1 noname 0.0075 37 O4 10.1658 -5.8806 -3.5112 O.3 1 noname -0.3786 38 C30 4.5298 -1.8906 -6.7002 C.3 1 noname 0.0049 39 N4 3.2187 -1.6216 -7.2932 N.3 1 noname -0.3292 40 H1 9.9653 -3.7060 0.7573 H 1 noname 0.0637 41 H2 3.0332 -6.9669 0.8183 H 1 noname 0.0630 42 H3 5.8622 -1.4820 -0.6016 H 1 noname 0.0629 43 H4 10.0172 -1.4079 -0.0376 H 1 noname 0.0623 44 H5 4.2331 -7.9209 3.0134 H 1 noname 0.0630 45 H6 2.3072 -4.8169 0.0414 H 1 noname 0.0639 46 H7 3.8991 -1.9638 0.1284 H 1 noname 0.1371 47 H8 7.9632 -0.3109 -0.7125 H 1 noname 0.0622 48 H9 4.9681 -10.1077 3.6975 H 1 noname 0.0623 49 H10 6.6841 -11.2687 2.4595 H 1 noname 0.0631 50 H11 3.0130 -0.4918 -1.2454 H 1 noname 0.0374 51 H12 1.9090 -1.1487 -2.4664 H 1 noname 0.0374 52 H13 9.2239 -10.2348 -1.4243 H 1 noname 0.0702 53 H14 4.9119 -0.7157 -2.8603 H 1 noname 0.0432 54 H15 3.6419 0.3982 -3.4083 H 1 noname 0.0432 55 H16 9.1409 -8.2637 -4.2632 H 1 noname 0.0459 56 H17 9.9629 -9.1817 -3.0032 H 1 noname 0.0459 57 H18 7.1979 -6.1487 -1.9893 H 1 noname 0.0459 58 H19 7.5518 -6.5047 -3.6813 H 1 noname 0.0459 59 H20 3.8688 -2.4076 -4.1973 H 1 noname 0.1222 60 H21 11.4268 -7.4416 -3.9912 H 1 noname 0.0580 61 H22 11.1628 -7.1806 -2.2532 H 1 noname 0.0580 62 H23 8.7428 -4.4797 -2.9822 H 1 noname 0.0580 63 H24 9.4948 -5.3546 -1.6302 H 1 noname 0.0580 64 H25 4.6108 0.0083 -5.6842 H 1 noname 0.0441 65 H26 5.7118 -1.2276 -5.0312 H 1 noname 0.0441 66 H27 5.3087 -1.6376 -7.4211 H 1 noname 0.0438 67 H28 4.6037 -2.9486 -6.4482 H 1 noname 0.0438 68 H29 3.0927 -2.2925 -8.0531 H 1 noname 0.1184 69 H30 2.5257 -1.8485 -6.5751 H 1 noname 0.1184 @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 40 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 41 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 42 1 22 12 17 1 23 12 43 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 44 1 28 15 45 1 29 16 21 1 30 16 46 1 31 17 47 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 48 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 49 1 44 26 30 1 45 26 50 1 46 26 51 1 47 27 31 1 48 27 32 1 49 28 52 1 50 30 33 1 51 30 53 1 52 30 54 1 53 31 34 1 54 31 55 1 55 31 56 1 56 32 35 1 57 32 57 1 58 32 58 1 59 33 36 1 60 33 59 1 61 34 37 1 62 34 60 1 63 34 61 1 64 35 37 1 65 35 62 1 66 35 63 1 67 36 38 1 68 36 64 1 69 36 65 1 70 38 39 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 @SUBSTRUCTURE 1 noname 1