@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445142 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 12.4620 -13.9825 8.6230 S.3 1 noname -0.1312 2 C1 13.8890 -14.5095 7.7890 C.2 1 noname 0.1165 3 C2 11.5909 -14.4075 7.1910 C.2 1 noname 0.0982 4 N1 13.6859 -14.9634 6.5430 N.2 1 noname -0.1714 5 N2 15.1370 -14.4824 8.3020 N.3 1 noname -0.0936 6 C3 12.3959 -14.9185 6.1780 C.2 1 noname 0.0847 7 C4 15.4639 -14.0464 9.5381 C.2 1 noname 0.1372 8 C5 11.9419 -15.3334 4.9160 C.2 1 noname 0.1232 9 O1 14.6179 -13.6173 10.3542 O.2 1 noname -0.2752 10 C6 16.8709 -14.0783 9.9372 C.3 1 noname 0.0099 11 O2 10.7248 -15.2444 4.6241 O.2 1 noname -0.2646 12 N3 12.8448 -15.8164 4.0251 N.3 1 noname -0.1221 13 C7 12.5288 -16.2434 2.7801 C.2 1 noname -0.0067 14 C8 12.1007 -15.4113 1.7121 C.2 1 noname 0.0590 15 C9 12.5497 -17.6314 2.5641 C.2 1 noname 0.0294 16 N4 11.6797 -16.0243 0.5741 N.2 1 noname -0.2431 17 N5 12.0777 -14.0302 1.7161 N.3 1 noname -0.0879 18 N6 12.1317 -18.1574 1.3911 N.2 1 noname -0.2670 19 C10 11.6866 -17.3623 0.3961 C.2 1 noname 0.0765 20 C11 11.2836 -13.3042 0.7622 C.3 1 noname 0.0045 21 C12 12.8247 -13.1942 2.6152 C.3 1 noname 0.0045 22 N7 11.2616 -17.8932 -0.7538 N.3 1 noname -0.0809 23 C13 12.1686 -12.3961 -0.1027 C.3 1 noname -0.0399 24 C14 13.7397 -12.2361 1.8332 C.3 1 noname -0.0399 25 C15 12.9416 -11.4290 0.8023 C.3 1 noname -0.0508 26 H1 10.5798 -14.2934 7.1040 H 1 noname 0.0765 27 H2 15.8560 -14.8004 7.7351 H 1 noname 0.1394 28 H3 16.9799 -13.7042 10.9552 H 1 noname 0.0324 29 H4 17.2399 -15.1033 9.8902 H 1 noname 0.0324 30 H5 17.4549 -13.4523 9.2612 H 1 noname 0.0324 31 H6 13.7668 -15.8934 4.3151 H 1 noname 0.1376 32 H7 12.8567 -18.2594 3.3081 H 1 noname 0.0858 33 H8 10.7086 -13.9512 0.0982 H 1 noname 0.0435 34 H9 10.5726 -12.6811 1.3062 H 1 noname 0.0435 35 H10 13.4857 -13.7482 3.2733 H 1 noname 0.0435 36 H11 12.1316 -12.6121 3.2253 H 1 noname 0.0435 37 H12 11.2715 -18.8543 -0.8747 H 1 noname 0.1273 38 H13 10.9445 -17.3142 -1.4637 H 1 noname 0.1273 39 H14 11.5446 -11.8280 -0.7927 H 1 noname 0.0280 40 H15 12.8696 -13.0071 -0.6727 H 1 noname 0.0280 41 H16 14.5046 -12.8181 1.3163 H 1 noname 0.0280 42 H17 14.2266 -11.5521 2.5283 H 1 noname 0.0280 43 H18 13.6236 -10.8280 0.1993 H 1 noname 0.0267 44 H19 12.2416 -10.7700 1.3163 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 26 1 7 4 6 1 8 5 7 1 9 5 27 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 11 2 14 8 12 1 15 10 28 1 16 10 29 1 17 10 30 1 18 12 13 1 19 12 31 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 32 1 26 16 19 2 27 17 20 1 28 17 21 1 29 18 19 1 30 19 22 1 31 20 23 1 32 20 33 1 33 20 34 1 34 21 24 1 35 21 35 1 36 21 36 1 37 22 37 1 38 22 38 1 39 23 25 1 40 23 39 1 41 23 40 1 42 24 25 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1