@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444057 47 49 1 SMALL USER_CHARGES @ATOM 1 N1 16.8490 -5.3563 2.4971 N.2 1 noname -0.2420 2 C1 17.8149 -5.8452 3.3011 C.2 1 noname 0.0852 3 C2 15.5880 -5.8562 2.4421 C.2 1 noname 0.0584 4 N2 17.5138 -6.8791 4.1092 N.2 1 noname -0.2660 5 N3 19.0508 -5.3122 3.3332 N.3 1 noname -0.0692 6 N4 14.7199 -5.0942 1.6922 N.3 1 noname -0.0883 7 C3 15.2730 -7.0151 3.2111 C.2 1 noname -0.0136 8 C4 16.2909 -7.4541 4.0902 C.2 1 noname 0.0283 9 C5 19.4307 -4.2122 2.5213 C.3 1 noname 0.0029 10 C6 15.1859 -4.2952 0.5963 C.3 1 noname 0.0171 11 C7 13.3459 -4.8731 2.0382 C.3 1 noname 0.0171 12 C8 14.0819 -7.7921 3.0442 C.2 1 noname 0.0187 13 C9 20.8907 -3.8362 2.8073 C.3 1 noname -0.0404 14 C10 14.9668 -2.8062 0.8984 C.3 1 noname 0.0085 15 C11 13.1049 -3.3771 2.3023 C.3 1 noname 0.0085 16 N5 13.3319 -7.6260 1.9203 N.2 1 noname -0.2426 17 C12 13.6489 -8.7860 3.9552 C.2 1 noname -0.0144 18 C13 21.3206 -2.6471 1.9334 C.3 1 noname -0.0549 19 N6 13.5438 -2.5561 1.1644 N.3 1 noname -0.3141 20 C14 12.2059 -8.3210 1.6263 C.2 1 noname 0.0003 21 C15 12.4859 -9.5280 3.6913 C.2 1 noname -0.0379 22 C16 22.7695 -2.2491 2.2384 C.3 1 noname -0.0653 23 C17 11.7519 -9.2989 2.5203 C.2 1 noname -0.0289 24 H1 19.7017 -5.6962 3.9392 H 1 noname 0.1312 25 H2 16.1518 -8.2620 4.6952 H 1 noname 0.0848 26 H3 19.3267 -4.4781 1.4683 H 1 noname 0.0433 27 H4 18.7907 -3.3552 2.7403 H 1 noname 0.0433 28 H5 16.2418 -4.4571 0.3724 H 1 noname 0.0448 29 H6 14.6138 -4.5601 -0.2935 H 1 noname 0.0448 30 H7 13.0529 -5.3961 2.9473 H 1 noname 0.0448 31 H8 12.7069 -5.1981 1.2163 H 1 noname 0.0448 32 H9 20.9936 -3.5651 3.8593 H 1 noname 0.0279 33 H10 21.5336 -4.6911 2.5934 H 1 noname 0.0279 34 H11 15.2778 -2.2161 0.0354 H 1 noname 0.0441 35 H12 15.5658 -2.5141 1.7624 H 1 noname 0.0441 36 H13 13.6508 -3.0761 3.1973 H 1 noname 0.0441 37 H14 12.0409 -3.2121 2.4683 H 1 noname 0.0441 38 H15 14.1558 -8.9710 4.8212 H 1 noname 0.0645 39 H16 21.2395 -2.9221 0.8815 H 1 noname 0.0264 40 H17 20.6675 -1.7961 2.1314 H 1 noname 0.0264 41 H18 13.0278 -2.8850 0.3454 H 1 noname 0.1223 42 H19 11.6959 -8.1329 0.7624 H 1 noname 0.0839 43 H20 12.1739 -10.2369 4.3553 H 1 noname 0.0623 44 H21 23.0544 -1.4061 1.6085 H 1 noname 0.0230 45 H22 22.8605 -1.9601 3.2864 H 1 noname 0.0230 46 H23 23.4335 -3.0900 2.0355 H 1 noname 0.0230 47 H24 10.9069 -9.8338 2.3213 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 5 9 1 9 5 24 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 8 1 14 8 25 1 15 9 13 1 16 9 26 1 17 9 27 1 18 10 14 1 19 10 28 1 20 10 29 1 21 11 15 1 22 11 30 1 23 11 31 1 24 12 16 2 25 12 17 1 26 13 18 1 27 13 32 1 28 13 33 1 29 14 19 1 30 14 34 1 31 14 35 1 32 15 19 1 33 15 36 1 34 15 37 1 35 16 20 1 36 17 21 2 37 17 38 1 38 18 22 1 39 18 39 1 40 18 40 1 41 19 41 1 42 20 23 2 43 20 42 1 44 21 23 1 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 @SUBSTRUCTURE 1 noname 1