@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442692 50 54 1 SMALL USER_CHARGES @ATOM 1 N1 6.4098 -4.8938 1.9555 N.2 1 noname -0.2391 2 C1 6.4567 -6.1847 1.5346 C.2 1 noname 0.0626 3 C2 7.5297 -4.1338 1.9686 C.2 1 noname 0.0145 4 N2 5.3408 -6.9446 1.5266 N.3 1 noname -0.0987 5 C3 7.6786 -6.7426 1.1116 C.2 1 noname -0.0220 6 N3 8.7096 -4.6517 1.5767 N.3 1 noname -0.0881 7 C4 7.7266 -2.8088 2.3486 C.2 1 noname 0.0582 8 C5 4.0628 -6.4776 1.9506 C.3 1 noname 0.0279 9 C6 8.8255 -5.9306 1.1457 C.2 1 noname -0.0461 10 N4 9.6525 -3.7718 1.6807 N.2 1 noname -0.3036 11 C7 6.7846 -1.8499 2.8206 C.2 1 noname -0.0306 12 C8 9.0985 -2.6388 2.1507 C.2 1 noname 0.0437 13 C9 3.4658 -5.4416 0.9707 C.3 1 noname 0.0199 14 C10 3.1128 -7.6815 2.0916 C.3 1 noname -0.0358 15 C11 5.3907 -2.0708 2.7167 C.2 1 noname -0.0218 16 C12 7.2196 -0.6359 3.4016 C.2 1 noname -0.0308 17 N5 2.2508 -4.8546 1.5427 N.3 1 noname -0.3263 18 C13 3.1438 -6.0865 -0.3881 C.3 1 noname -0.0364 19 C14 2.8068 -8.3224 0.7288 C.3 1 noname -0.0517 20 C15 4.4587 -1.1198 3.1787 C.2 1 noname -0.0341 21 C16 6.3036 0.3210 3.8677 C.2 1 noname -0.0400 22 C17 2.1958 -7.2844 -0.2231 C.3 1 noname -0.0517 23 C18 4.9196 0.0901 3.7627 C.2 1 noname -0.0307 24 C19 3.0727 -1.3528 3.0647 C.2 1 noname -0.0467 25 C20 3.9886 1.0420 4.2257 C.2 1 noname -0.0462 26 C21 2.1527 -0.3978 3.5277 C.2 1 noname -0.0569 27 C22 2.6097 0.7971 4.1077 C.2 1 noname -0.0569 28 H1 5.4177 -7.8685 1.2447 H 1 noname 0.1300 29 H2 7.7346 -7.7095 0.7927 H 1 noname 0.0670 30 H3 4.1658 -6.0166 2.9356 H 1 noname 0.0485 31 H4 9.7304 -6.3005 0.8517 H 1 noname 0.0815 32 H5 9.6195 -1.7778 2.3227 H 1 noname 0.0864 33 H6 4.1787 -4.6336 0.8078 H 1 noname 0.0478 34 H7 2.1778 -7.3455 2.5427 H 1 noname 0.0283 35 H8 3.5648 -8.4264 2.7466 H 1 noname 0.0283 36 H9 5.0387 -2.9277 2.2917 H 1 noname 0.0635 37 H10 8.2155 -0.4348 3.4997 H 1 noname 0.0629 38 H11 2.5318 -4.3796 2.4027 H 1 noname 0.1187 39 H12 1.9398 -4.1306 0.8928 H 1 noname 0.1187 40 H13 4.0717 -6.4264 -0.8510 H 1 noname 0.0283 41 H14 2.6788 -5.3465 -1.0400 H 1 noname 0.0283 42 H15 2.1008 -9.1413 0.8678 H 1 noname 0.0267 43 H16 3.7257 -8.7173 0.2938 H 1 noname 0.0267 44 H17 6.6535 1.1850 4.2847 H 1 noname 0.0629 45 H18 1.2418 -6.9394 0.1799 H 1 noname 0.0267 46 H19 2.0238 -7.7444 -1.1960 H 1 noname 0.0267 47 H20 2.7247 -2.2167 2.6438 H 1 noname 0.0629 48 H21 4.3066 1.9160 4.6477 H 1 noname 0.0629 49 H22 1.1507 -0.5717 3.4438 H 1 noname 0.0622 50 H23 1.9397 1.4891 4.4438 H 1 noname 0.0622 @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 1 8 4 28 1 9 5 9 2 10 5 29 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 14 1 17 8 30 1 18 9 31 1 19 10 12 2 20 11 15 2 21 11 16 1 22 12 32 1 23 13 17 1 24 13 18 1 25 13 33 1 26 14 19 1 27 14 34 1 28 14 35 1 29 15 20 1 30 15 36 1 31 16 21 2 32 16 37 1 33 17 38 1 34 17 39 1 35 18 22 1 36 18 40 1 37 18 41 1 38 19 22 1 39 19 42 1 40 19 43 1 41 20 23 1 42 20 24 2 43 21 23 1 44 21 44 1 45 22 45 1 46 22 46 1 47 23 25 2 48 24 26 1 49 24 47 1 50 25 27 1 51 25 48 1 52 26 27 2 53 26 49 1 54 27 50 1 @SUBSTRUCTURE 1 noname 1