@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445139 39 41 1 SMALL USER_CHARGES @ATOM 1 O1 5.2614 -20.8071 -0.8755 O.2 1 noname -0.2629 2 C1 4.3805 -20.2821 -0.1575 C.2 1 noname 0.1235 3 N1 3.2985 -20.9810 0.2914 N.3 1 noname -0.1219 4 C2 4.4834 -18.9181 0.1984 C.2 1 noname 0.0589 5 C3 2.9314 -22.2859 0.1085 C.2 1 noname 0.0024 6 N2 3.5004 -18.3681 0.9624 N.2 1 noname -0.2000 7 C4 5.5493 -18.0701 -0.1874 C.2 1 noname 0.0959 8 C5 1.7074 -22.7408 0.6825 C.2 1 noname 0.0093 9 C6 3.7494 -23.2338 -0.5504 C.2 1 noname 0.0184 10 C7 3.4893 -17.0741 1.3654 C.2 1 noname 0.0049 11 N3 5.5383 -16.7761 0.2165 N.2 1 noname -0.2384 12 N4 6.5862 -18.4730 -0.9373 N.3 1 noname -0.0995 13 N5 0.7744 -21.9028 1.2735 N.3 1 noname -0.1228 14 C8 1.4104 -24.1227 0.6225 C.2 1 noname -0.0262 15 N6 3.4033 -24.5397 -0.5963 N.2 1 noname -0.2815 16 C9 4.5502 -16.2471 0.9775 C.2 1 noname 0.0399 17 C10 0.5184 -20.5558 0.8536 C.3 1 noname 0.0157 18 C11 -0.0945 -22.3217 2.3395 C.3 1 noname 0.0157 19 C12 2.2743 -25.0106 -0.0283 C.2 1 noname -0.0074 20 C13 0.7364 -19.6038 2.0385 C.3 1 noname 0.0084 21 C14 0.0554 -21.3597 3.5325 C.3 1 noname 0.0084 22 N7 -0.1805 -19.9647 3.1295 N.3 1 noname -0.3141 23 H1 2.6914 -20.4589 0.8354 H 1 noname 0.1376 24 H2 4.6293 -22.9647 -0.9813 H 1 noname 0.0856 25 H3 2.7263 -16.7131 1.9394 H 1 noname 0.0856 26 H4 7.2872 -17.8450 -1.1683 H 1 noname 0.1258 27 H5 6.6332 -19.3919 -1.2483 H 1 noname 0.1258 28 H6 0.5404 -24.4896 1.0065 H 1 noname 0.0656 29 H7 4.5792 -15.2671 1.2606 H 1 noname 0.0856 30 H8 1.1103 -20.2388 -0.0023 H 1 noname 0.0447 31 H9 -0.5275 -20.4848 0.5496 H 1 noname 0.0447 32 H10 -1.1285 -22.3057 1.9935 H 1 noname 0.0447 33 H11 0.1344 -23.3206 2.7115 H 1 noname 0.0447 34 H12 2.0463 -26.0035 -0.0853 H 1 noname 0.0839 35 H13 0.5323 -18.5798 1.7216 H 1 noname 0.0441 36 H14 1.7663 -19.6718 2.3886 H 1 noname 0.0441 37 H15 1.0613 -21.4527 3.9465 H 1 noname 0.0441 38 H16 -0.6666 -21.6327 4.3025 H 1 noname 0.0441 39 H17 -1.1266 -19.9227 2.7476 H 1 noname 0.1223 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 8 14 1 15 9 15 2 16 9 24 1 17 10 16 2 18 10 25 1 19 11 16 1 20 12 26 1 21 12 27 1 22 13 17 1 23 13 18 1 24 14 19 2 25 14 28 1 26 15 19 1 27 16 29 1 28 17 20 1 29 17 30 1 30 17 31 1 31 18 21 1 32 18 32 1 33 18 33 1 34 19 34 1 35 20 22 1 36 20 35 1 37 20 36 1 38 21 22 1 39 21 37 1 40 21 38 1 41 22 39 1 @SUBSTRUCTURE 1 noname 1