@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447385 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 30.3387 -17.8590 -0.9716 O.2 1 noname -0.2792 2 C1 31.3918 -18.5220 -1.1046 C.2 1 noname 0.0923 3 N1 31.6537 -19.5660 -0.2485 N.3 1 noname -0.1233 4 C2 32.2108 -18.1379 -2.1396 C.2 1 noname 0.0382 5 C3 32.8037 -20.2940 -0.3145 C.2 1 noname 0.0249 6 C4 30.6826 -19.9640 0.7274 C.3 1 noname 0.0135 7 C5 32.4048 -18.9069 -3.2177 C.2 1 noname -0.0288 8 C6 32.7667 -21.6401 -0.7325 C.2 1 noname 0.0521 9 C7 34.0338 -19.7090 0.0495 C.2 1 noname 0.0178 10 C8 29.7845 -21.0670 0.1455 C.3 1 noname -0.0153 11 C9 33.2228 -18.4719 -4.3227 C.3 1 noname 0.0168 12 O2 31.5986 -22.2581 -1.0615 O.3 1 noname -0.2645 13 C10 33.9608 -22.3751 -0.8405 C.2 1 noname 0.0347 14 C11 35.2348 -20.4440 -0.0434 C.2 1 noname -0.0129 15 C12 30.5535 -22.3791 -0.0884 C.3 1 noname 0.0547 16 N2 34.2948 -19.4469 -4.6077 N.3 1 noname -0.2995 17 C13 35.1898 -21.7850 -0.4984 C.2 1 noname 0.0543 18 C14 36.5048 -19.9059 0.2596 C.2 1 noname 0.0441 19 C15 35.3088 -19.4498 -3.5336 C.3 1 noname -0.0012 20 C16 34.9428 -19.1178 -5.8927 C.3 1 noname -0.0012 21 N3 36.3298 -22.5060 -0.6164 N.2 1 noname -0.2503 22 N4 37.6019 -20.6949 0.1186 N.2 1 noname -0.2407 23 N5 36.6168 -18.6148 0.6836 N.3 1 noname 0.0056 24 C17 36.3499 -20.5479 -3.7885 C.3 1 noname -0.0377 25 C18 35.9759 -20.1968 -6.2497 C.3 1 noname -0.0377 26 C19 37.5338 -21.9749 -0.3094 C.2 1 noname 0.0480 27 C20 37.7628 -17.9477 0.9787 C.2 1 noname -0.0259 28 C21 37.0369 -20.3098 -5.1426 C.3 1 noname -0.0418 29 C22 38.9288 -18.0307 0.1857 C.2 1 noname -0.0384 30 C23 37.7568 -17.0976 2.0998 C.2 1 noname -0.0631 31 C24 38.0049 -21.4619 -5.4516 C.3 1 noname -0.0624 32 C25 40.0878 -17.3056 0.5327 C.2 1 noname -0.0250 33 C26 38.9038 -16.3635 2.4459 C.2 1 noname -0.0573 34 C27 41.1649 -17.4086 -0.1912 C.1 1 noname -0.0565 35 C28 40.0698 -16.4705 1.6688 C.2 1 noname -0.0628 36 C29 42.1509 -17.5075 -0.8582 C.1 1 noname -0.0934 37 H1 32.6308 -17.2418 -2.0996 H 1 noname 0.0672 38 H2 31.1666 -20.3330 1.6346 H 1 noname 0.0440 39 H3 30.0516 -19.1209 1.0185 H 1 noname 0.0440 40 H4 31.9687 -19.7969 -3.2776 H 1 noname 0.0591 41 H5 34.0467 -18.7368 0.3605 H 1 noname 0.0648 42 H6 29.3545 -20.7270 -0.7975 H 1 noname 0.0303 43 H7 28.9744 -21.2610 0.8496 H 1 noname 0.0303 44 H8 33.6558 -17.4868 -4.1317 H 1 noname 0.0475 45 H9 32.5707 -18.3968 -5.1947 H 1 noname 0.0475 46 H10 33.9307 -23.3431 -1.1624 H 1 noname 0.0673 47 H11 30.9565 -22.7421 0.8596 H 1 noname 0.0572 48 H12 29.8414 -23.1171 -0.4584 H 1 noname 0.0572 49 H13 34.8268 -19.6568 -2.5835 H 1 noname 0.0430 50 H14 35.8069 -18.4807 -3.4715 H 1 noname 0.0430 51 H15 35.4368 -18.1457 -5.8317 H 1 noname 0.0430 52 H16 34.1937 -19.0838 -6.6847 H 1 noname 0.0430 53 H17 35.7897 -18.1297 0.8247 H 1 noname 0.1357 54 H18 37.0958 -20.5298 -2.9925 H 1 noname 0.0282 55 H19 35.8528 -21.5189 -3.7905 H 1 noname 0.0282 56 H20 35.4618 -21.1528 -6.3646 H 1 noname 0.0282 57 H21 36.4578 -19.9348 -7.1917 H 1 noname 0.0282 58 H22 38.3829 -22.5339 -0.4024 H 1 noname 0.1062 59 H23 37.6029 -19.3787 -5.0945 H 1 noname 0.0301 60 H24 38.9257 -18.6237 -0.6472 H 1 noname 0.0652 61 H25 36.9167 -17.0156 2.6749 H 1 noname 0.0639 62 H26 38.5079 -21.2728 -6.4006 H 1 noname 0.0233 63 H27 38.7499 -21.5368 -4.6595 H 1 noname 0.0233 64 H28 37.4538 -22.4009 -5.5175 H 1 noname 0.0233 65 H29 38.8907 -15.7534 3.2630 H 1 noname 0.0623 66 H30 40.8978 -15.9354 1.9389 H 1 noname 0.0635 67 H31 42.9109 -17.5845 -1.3752 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 37 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 38 1 12 6 39 1 13 7 11 1 14 7 40 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 41 1 19 10 15 1 20 10 42 1 21 10 43 1 22 11 16 1 23 11 44 1 24 11 45 1 25 12 15 1 26 13 17 1 27 13 46 1 28 14 18 2 29 14 17 1 30 15 47 1 31 15 48 1 32 16 19 1 33 16 20 1 34 17 21 2 35 18 22 1 36 18 23 1 37 19 24 1 38 19 49 1 39 19 50 1 40 20 25 1 41 20 51 1 42 20 52 1 43 21 26 1 44 22 26 2 45 23 27 1 46 23 53 1 47 24 28 1 48 24 54 1 49 24 55 1 50 25 28 1 51 25 56 1 52 25 57 1 53 26 58 1 54 27 29 2 55 27 30 1 56 28 31 1 57 28 59 1 58 29 32 1 59 29 60 1 60 30 33 2 61 30 61 1 62 31 62 1 63 31 63 1 64 31 64 1 65 32 34 1 66 32 35 2 67 33 35 1 68 33 65 1 69 34 36 3 70 35 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1