@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441661 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 16.0026 -10.6191 -0.8893 S 1 noname -0.1287 2 O1 16.3716 -9.1180 -0.5153 O.2 1 noname -0.2002 3 O2 16.4906 -11.4060 -2.1813 O.2 1 noname -0.2002 4 N1 16.6746 -11.4870 0.3786 N.3 1 noname -0.0111 5 C1 14.2926 -10.8330 -0.6713 C.2 1 noname -0.0154 6 C2 13.5736 -11.7220 -1.4903 C.2 1 noname 0.0101 7 C3 13.6166 -10.1190 0.3346 C.2 1 noname 0.0101 8 C4 12.1905 -11.8929 -1.3062 C.2 1 noname -0.0428 9 C5 12.2345 -10.2919 0.5197 C.2 1 noname -0.0428 10 C6 11.5095 -11.1819 -0.3011 C.2 1 noname -0.0037 11 N2 10.1755 -11.3899 -0.1701 N.3 1 noname -0.1366 12 C7 9.3474 -10.7558 0.7969 C.3 1 noname 0.0438 13 C8 7.9644 -11.2168 0.6389 C.2 1 noname 0.0290 14 N3 7.5473 -12.4847 0.7389 N.2 1 noname -0.2109 15 C9 6.8563 -10.4337 0.3619 C.2 1 noname -0.0481 16 C10 6.2142 -12.5066 0.5300 C.2 1 noname -0.0056 17 N4 5.7843 -11.2397 0.2830 N.3 1 noname -0.0078 18 C11 5.4552 -13.7006 0.6160 C.2 1 noname 0.0299 19 C12 4.5302 -10.7896 -0.0169 C.2 1 noname -0.0219 20 N5 4.1041 -13.6725 0.4811 N.2 1 noname -0.2400 21 C13 6.0671 -14.9475 0.8601 C.2 1 noname -0.0137 22 C14 3.8512 -11.2686 -1.1618 C.2 1 noname -0.0106 23 C15 3.9072 -9.8126 0.7990 C.2 1 noname -0.0512 24 C16 3.3021 -14.7635 0.5531 C.2 1 noname 0.0052 25 C17 5.2751 -16.1044 0.9452 C.2 1 noname -0.0367 26 C18 2.5642 -10.7865 -1.4448 C.2 1 noname 0.0310 27 C19 2.6161 -9.3355 0.5001 C.2 1 noname -0.0176 28 C20 3.8830 -16.0204 0.7902 C.2 1 noname -0.0326 29 C21 1.8540 -14.6164 0.3842 C.3 1 noname 0.0320 30 O3 1.7491 -11.1155 -2.4617 O.3 1 noname -0.2443 31 C22 1.9601 -9.8415 -0.6307 C.2 1 noname 0.0055 32 C23 0.5571 -10.3354 -2.2787 C.3 1 noname 0.1587 33 O4 0.7381 -9.5354 -1.0997 O.3 1 noname -0.2494 34 H1 16.8125 -11.0580 1.2356 H 1 noname 0.1404 35 H2 16.9405 -12.4090 0.2426 H 1 noname 0.1404 36 H3 14.0565 -12.2459 -2.2202 H 1 noname 0.0639 37 H4 14.1325 -9.4739 0.9337 H 1 noname 0.0639 38 H5 11.6815 -12.5409 -1.9092 H 1 noname 0.0639 39 H6 11.7615 -9.7669 1.2547 H 1 noname 0.0639 40 H7 9.7544 -12.0218 -0.7741 H 1 noname 0.1285 41 H8 9.6883 -11.0117 1.8019 H 1 noname 0.0499 42 H9 9.3933 -9.6728 0.6679 H 1 noname 0.0499 43 H10 6.8663 -9.4216 0.2230 H 1 noname 0.0816 44 H11 7.0791 -15.0225 0.9752 H 1 noname 0.0646 45 H12 4.2831 -11.9635 -1.7718 H 1 noname 0.0671 46 H13 4.3931 -9.4535 1.6221 H 1 noname 0.0643 47 H14 5.7130 -17.0084 1.1192 H 1 noname 0.0624 48 H15 2.1661 -8.6375 1.0932 H 1 noname 0.0651 49 H16 3.3040 -16.8584 0.8502 H 1 noname 0.0641 50 H17 1.6040 -13.5693 0.2063 H 1 noname 0.0295 51 H18 1.5200 -15.2103 -0.4676 H 1 noname 0.0295 52 H19 1.3410 -14.9553 1.2853 H 1 noname 0.0295 53 H20 -0.3029 -10.9954 -2.1516 H 1 noname 0.0892 54 H21 0.3980 -9.6904 -3.1446 H 1 noname 0.0892 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 34 1 6 4 35 1 7 5 6 2 8 5 7 1 9 6 8 1 10 6 36 1 11 7 9 2 12 7 37 1 13 8 10 2 14 8 38 1 15 9 10 1 16 9 39 1 17 10 11 1 18 11 12 1 19 11 40 1 20 12 13 1 21 12 41 1 22 12 42 1 23 13 14 1 24 13 15 2 25 14 16 2 26 15 17 1 27 15 43 1 28 16 18 1 29 16 17 1 30 17 19 1 31 18 20 2 32 18 21 1 33 19 22 2 34 19 23 1 35 20 24 1 36 21 25 2 37 21 44 1 38 22 26 1 39 22 45 1 40 23 27 2 41 23 46 1 42 24 28 2 43 24 29 1 44 25 28 1 45 25 47 1 46 26 30 1 47 26 31 2 48 27 31 1 49 27 48 1 50 28 49 1 51 29 50 1 52 29 51 1 53 29 52 1 54 30 32 1 55 31 33 1 56 32 33 1 57 32 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1