@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446161 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 6.6407 -14.6330 3.2291 O.2 1 noname -0.2922 2 C1 7.6517 -13.9620 2.9382 C.2 1 noname 0.0279 3 N1 8.7946 -14.3939 3.4922 N.3 1 noname -0.0838 4 C2 7.6006 -12.8680 2.0423 C.2 1 noname 0.0326 5 C3 8.7015 -12.3340 1.3703 C.2 1 noname 0.0009 6 C4 6.4946 -12.1660 1.5313 C.2 1 noname 0.0553 7 N2 8.2635 -11.4070 0.4974 N.3 1 noname -0.0130 8 N3 9.9874 -12.7149 1.4934 N.3 1 noname -0.1242 9 N4 6.9766 -11.3280 0.5944 N.2 1 noname -0.3374 10 C5 5.1057 -12.1579 1.8573 C.2 1 noname -0.0171 11 C6 9.0434 -10.6250 -0.4234 C.3 1 noname -0.0123 12 C7 4.1977 -11.5719 0.9344 C.2 1 noname 0.0029 13 C8 4.5837 -12.6498 3.0843 C.2 1 noname -0.0152 14 C9 9.7653 -11.5349 -1.4393 C.3 1 noname -0.0421 15 C10 8.1384 -9.6680 -1.2303 C.3 1 noname -0.0421 16 C11 10.0743 -9.7570 0.3265 C.3 1 noname -0.0421 17 C12 2.8287 -11.5489 1.2354 C.2 1 noname 0.0080 18 C13 3.2037 -12.6188 3.3723 C.2 1 noname -0.0236 19 C14 2.3357 -12.0628 2.4224 C.2 1 noname -0.0420 20 C15 1.7247 -11.0768 0.5455 C.2 1 noname 0.0282 21 N5 1.0017 -11.8927 2.4125 N.3 1 noname -0.0090 22 N6 0.6377 -11.3118 1.3056 N.2 1 noname -0.2912 23 C16 0.1047 -12.2797 3.4405 C.3 1 noname -0.0336 24 H1 9.6215 -13.9169 3.3512 H 1 noname 0.1274 25 H2 8.7755 -15.1698 4.0722 H 1 noname 0.1274 26 H3 10.2374 -13.4348 2.0874 H 1 noname 0.1256 27 H4 10.6673 -12.2819 0.9554 H 1 noname 0.1256 28 H5 4.5226 -11.1839 0.0465 H 1 noname 0.0637 29 H6 5.2046 -12.9938 3.8113 H 1 noname 0.0630 30 H7 10.2882 -10.9238 -2.1752 H 1 noname 0.0253 31 H8 10.4912 -12.1728 -0.9373 H 1 noname 0.0253 32 H9 9.0353 -12.1618 -1.9512 H 1 noname 0.0253 33 H10 8.7383 -9.0820 -1.9272 H 1 noname 0.0253 34 H11 7.4004 -10.2409 -1.7922 H 1 noname 0.0253 35 H12 7.6194 -8.9900 -0.5513 H 1 noname 0.0253 36 H13 10.6062 -9.1200 -0.3803 H 1 noname 0.0253 37 H14 9.5603 -9.1290 1.0555 H 1 noname 0.0253 38 H15 10.7992 -10.3819 0.8455 H 1 noname 0.0253 39 H16 2.8477 -12.9767 4.2583 H 1 noname 0.0643 40 H17 1.7307 -10.6318 -0.3723 H 1 noname 0.0863 41 H18 -0.9162 -12.0197 3.1615 H 1 noname 0.0453 42 H19 0.1656 -13.3576 3.5965 H 1 noname 0.0453 43 H20 0.3616 -11.7647 4.3665 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 26 1 15 8 27 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 28 1 23 13 18 2 24 13 29 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 16 36 1 32 16 37 1 33 16 38 1 34 17 19 2 35 17 20 1 36 18 19 1 37 18 39 1 38 19 21 1 39 20 22 2 40 20 40 1 41 21 23 1 42 21 22 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1