@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3328 28 30 1 SMALL USER_CHARGES @ATOM 1 N1 3.1911 1.2066 1.0341 N.2 1 noname -0.2172 2 C1 2.1431 2.0186 0.7352 C.2 1 noname 0.0583 3 C2 3.0661 -0.1332 1.1672 C.2 1 noname 0.0594 4 N2 2.3121 3.3636 0.6002 N.3 1 noname 0.0152 5 C3 0.8692 1.4397 0.5493 C.2 1 noname 0.0032 6 N3 1.8521 -0.7031 0.9972 N.2 1 noname -0.2353 7 C4 3.4740 4.0536 0.7423 C.2 1 noname 0.0028 8 C5 0.7591 0.0358 0.6933 C.2 1 noname 0.0250 9 C6 -0.2947 2.1677 0.2313 C.2 1 noname 0.0256 10 C7 3.7559 5.0835 -0.1735 C.2 1 noname -0.0020 11 C8 4.3929 3.8316 1.7893 C.2 1 noname -0.0377 12 C9 -0.4797 -0.6030 0.5233 C.2 1 noname 0.0085 13 N4 -1.4747 1.5177 0.0734 N.2 1 noname -0.2577 14 N5 4.8928 5.8135 -0.0515 N.2 1 noname -0.2568 15 C10 5.5628 4.6016 1.8893 C.2 1 noname -0.0285 16 C11 -1.6027 0.1759 0.2074 C.2 1 noname 0.0377 17 C12 5.7967 5.6046 0.9374 C.2 1 noname -0.0268 18 N6 -2.8047 -0.3889 0.0364 N.3 1 noname -0.1172 19 H1 3.8780 -0.7071 1.3942 H 1 noname 0.1062 20 H2 1.5371 3.8776 0.3303 H 1 noname 0.1358 21 H3 -0.2648 3.1807 0.1163 H 1 noname 0.0848 22 H4 3.1079 5.2846 -0.9365 H 1 noname 0.0856 23 H5 4.2098 3.1097 2.4863 H 1 noname 0.0640 24 H6 -0.5598 -1.6160 0.6274 H 1 noname 0.0679 25 H7 6.2287 4.4367 2.6443 H 1 noname 0.0639 26 H8 6.6396 6.1766 0.9904 H 1 noname 0.0839 27 H9 -2.9118 -1.3478 0.1295 H 1 noname 0.1257 28 H10 -3.5697 0.1660 -0.1804 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 19 1 7 4 7 1 8 4 20 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 2 13 7 11 1 14 8 12 2 15 9 13 1 16 9 21 1 17 10 14 1 18 10 22 1 19 11 15 2 20 11 23 1 21 12 16 1 22 12 24 1 23 13 16 2 24 14 17 2 25 15 17 1 26 15 25 1 27 16 18 1 28 17 26 1 29 18 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1