@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442699 41 44 1 SMALL USER_CHARGES @ATOM 1 S1 19.5618 -6.3132 -3.1087 S.3 1 noname -0.2027 2 C1 19.3308 -4.7451 -3.8167 C.2 1 noname 0.0351 3 C2 18.0718 -6.1582 -2.2376 C.2 1 noname 0.0276 4 C3 20.2708 -4.1841 -4.7167 C.2 1 noname -0.0345 5 C4 18.1437 -4.1531 -3.3826 C.2 1 noname -0.0147 6 C5 17.6067 -7.1682 -1.3785 C.2 1 noname 0.0634 7 C6 17.4347 -4.9481 -2.4946 C.2 1 noname -0.0062 8 C7 21.4298 -4.9200 -5.0506 C.2 1 noname -0.0375 9 C8 20.1017 -2.9050 -5.2996 C.2 1 noname -0.0375 10 C9 16.4586 -7.2161 -0.5995 C.2 1 noname 0.0312 11 C10 18.2317 -8.3831 -1.1165 C.2 1 noname 0.0467 12 C11 22.3888 -4.3989 -5.9366 C.2 1 noname -0.0547 13 C12 21.0587 -2.3819 -6.1846 C.2 1 noname -0.0547 14 N1 15.4576 -6.3190 -0.4404 N.2 1 noname -0.2368 15 N2 16.4486 -8.3921 0.0575 N.3 1 noname -0.0797 16 N3 17.4966 -9.0951 -0.2414 N.2 1 noname -0.3025 17 C13 22.2037 -3.1288 -6.5036 C.2 1 noname -0.0529 18 C14 14.4215 -6.6010 0.3946 C.2 1 noname 0.0627 19 C15 15.4445 -8.7290 0.9026 C.2 1 noname -0.0453 20 N4 13.4174 -5.7149 0.5586 N.3 1 noname -0.1010 21 C16 14.3874 -7.8230 1.0946 C.2 1 noname -0.0221 22 C17 13.3823 -4.4648 -0.1132 C.3 1 noname 0.0137 23 C18 12.1132 -3.6997 0.2787 C.3 1 noname 0.0054 24 N5 12.0852 -2.4047 -0.4032 N.3 1 noname -0.3291 25 H1 17.8176 -3.2330 -3.6766 H 1 noname 0.0638 26 H2 16.5466 -4.6640 -2.0795 H 1 noname 0.0638 27 H3 21.5907 -5.8470 -4.6526 H 1 noname 0.0629 28 H4 19.2796 -2.3389 -5.0866 H 1 noname 0.0629 29 H5 19.1146 -8.6941 -1.5234 H 1 noname 0.0864 30 H6 23.2198 -4.9439 -6.1666 H 1 noname 0.0622 31 H7 20.9226 -1.4579 -6.5966 H 1 noname 0.0622 32 H8 22.8997 -2.7488 -7.1466 H 1 noname 0.0622 33 H9 15.4544 -9.6240 1.3927 H 1 noname 0.0815 34 H10 12.6893 -5.9409 1.1577 H 1 noname 0.1296 35 H11 13.6174 -8.0480 1.7257 H 1 noname 0.0670 36 H12 13.3833 -4.6257 -1.1932 H 1 noname 0.0445 37 H13 14.2583 -3.8737 0.1627 H 1 noname 0.0445 38 H14 12.0992 -3.5387 1.3568 H 1 noname 0.0438 39 H15 11.2341 -4.2767 -0.0131 H 1 noname 0.0438 40 H16 12.8902 -1.8736 -0.0641 H 1 noname 0.1184 41 H17 11.2491 -1.9156 -0.0771 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 2 7 4 8 2 8 4 9 1 9 5 7 1 10 5 25 1 11 6 10 2 12 6 11 1 13 7 26 1 14 8 12 1 15 8 27 1 16 9 13 2 17 9 28 1 18 10 14 1 19 10 15 1 20 11 16 2 21 11 29 1 22 12 17 2 23 12 30 1 24 13 17 1 25 13 31 1 26 14 18 2 27 15 19 1 28 15 16 1 29 17 32 1 30 18 20 1 31 18 21 1 32 19 21 2 33 19 33 1 34 20 22 1 35 20 34 1 36 21 35 1 37 22 23 1 38 22 36 1 39 22 37 1 40 23 24 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1