@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446150 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3035 -9.6746 0.7819 O.2 1 noname -0.2529 2 C1 -0.1555 -10.0215 1.1380 C.2 1 noname 0.1247 3 N1 0.1504 -10.7135 2.2620 N.3 1 noname -0.1118 4 N2 0.9674 -9.7534 0.4480 N.3 1 noname -0.1172 5 C2 1.4864 -10.8784 2.2671 C.2 1 noname 0.0187 6 C3 -0.7586 -11.1804 3.2521 C.3 1 noname 0.0007 7 C4 1.9954 -10.2734 1.1251 C.2 1 noname 0.0149 8 C5 2.3414 -11.5054 3.1832 C.2 1 noname -0.0166 9 C6 3.3694 -10.2784 0.8471 C.2 1 noname 0.0054 10 C7 3.7253 -11.5164 2.9132 C.2 1 noname -0.0199 11 C8 4.2644 -10.9333 1.7342 C.2 1 noname -0.0193 12 C9 5.6584 -10.9203 1.4282 C.2 1 noname 0.0553 13 N3 6.1553 -10.0132 0.5662 N.2 1 noname -0.3377 14 C10 6.7534 -11.6663 1.8972 C.2 1 noname 0.0326 15 N4 7.4433 -10.0902 0.4812 N.3 1 noname -0.0133 16 C11 7.8664 -11.0852 1.2843 C.2 1 noname 0.0009 17 C12 6.7883 -12.8283 2.7033 C.2 1 noname 0.0279 18 C13 8.2393 -9.2441 -0.3656 C.3 1 noname -0.0124 19 N5 9.1483 -11.4811 1.3933 N.3 1 noname -0.1242 20 O2 5.7693 -13.5132 2.9293 O.2 1 noname -0.2922 21 N6 7.9223 -13.3122 3.2324 N.3 1 noname -0.0838 22 C14 8.9693 -10.0761 -1.4406 C.3 1 noname -0.0421 23 C15 7.3512 -8.2190 -1.1046 C.3 1 noname -0.0421 24 C16 9.2653 -8.4450 0.4643 C.3 1 noname -0.0421 25 H1 1.0184 -9.2704 -0.3909 H 1 noname 0.1385 26 H2 -1.7847 -10.9104 2.9962 H 1 noname 0.0403 27 H3 -0.6907 -12.2664 3.3281 H 1 noname 0.0403 28 H4 -0.5096 -10.7374 4.2172 H 1 noname 0.0403 29 H5 1.9733 -11.9293 4.0352 H 1 noname 0.0640 30 H6 3.7063 -9.8243 -0.0038 H 1 noname 0.0647 31 H7 4.3353 -11.9143 3.6212 H 1 noname 0.0630 32 H8 9.3883 -12.2471 1.9313 H 1 noname 0.1256 33 H9 9.8373 -11.0101 0.9003 H 1 noname 0.1256 34 H10 8.7553 -12.8332 3.1374 H 1 noname 0.1274 35 H11 7.8913 -14.1322 3.7494 H 1 noname 0.1274 36 H12 9.5032 -9.4130 -2.1216 H 1 noname 0.0253 37 H13 9.6863 -10.7550 -0.9826 H 1 noname 0.0253 38 H14 8.2422 -10.6571 -2.0076 H 1 noname 0.0253 39 H15 7.9642 -7.5810 -1.7426 H 1 noname 0.0253 40 H16 6.6192 -8.7400 -1.7236 H 1 noname 0.0253 41 H17 6.8242 -7.5950 -0.3815 H 1 noname 0.0253 42 H18 9.8063 -7.7520 -0.1825 H 1 noname 0.0253 43 H19 8.7472 -7.8770 1.2384 H 1 noname 0.0253 44 H20 9.9843 -9.1120 0.9364 H 1 noname 0.0253 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 25 1 8 5 8 1 9 5 7 2 10 6 26 1 11 6 27 1 12 6 28 1 13 7 9 1 14 8 10 2 15 8 29 1 16 9 11 2 17 9 30 1 18 10 11 1 19 10 31 1 20 11 12 1 21 12 13 2 22 12 14 1 23 13 15 1 24 14 16 2 25 14 17 1 26 15 18 1 27 15 16 1 28 16 19 1 29 17 20 2 30 17 21 1 31 18 22 1 32 18 23 1 33 18 24 1 34 19 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1