@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447867 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.6874 4.3397 1.4740 O.2 1 noname -0.2824 2 C1 4.1394 5.2517 0.8180 C.2 1 noname 0.0667 3 N1 4.1703 6.5368 1.1700 N.3 1 noname 0.0817 4 C2 3.4583 5.1308 -0.4019 C.2 1 noname 0.0218 5 C3 3.5393 7.2609 0.2440 C.2 1 noname 0.0739 6 N2 3.3163 4.0138 -1.1649 N.3 1 noname -0.0066 7 C4 3.0223 6.4139 -0.7509 C.2 1 noname 0.0619 8 O2 3.4082 8.5019 0.3251 O.2 1 noname -0.2850 9 C5 3.7072 2.7628 -0.8278 C.2 1 noname -0.0227 10 C6 2.2442 6.8359 -1.8679 C.2 1 noname -0.0147 11 C7 5.0622 2.3798 -0.8808 C.2 1 noname -0.0299 12 C8 2.7302 1.8178 -0.4658 C.2 1 noname -0.0701 13 C9 1.3491 6.1329 -2.6909 C.2 1 noname -0.0236 14 C10 2.2332 8.1420 -2.3739 C.2 1 noname -0.0808 15 C11 5.4472 1.0648 -0.5438 C.2 1 noname -0.0024 16 C12 3.1061 0.5058 -0.1357 C.2 1 noname -0.0537 17 C13 0.9031 7.0210 -3.6739 C.2 1 noname -0.0830 18 C14 0.8101 4.8310 -2.6458 C.2 1 noname -0.0371 19 N3 1.4511 8.2200 -3.4599 N.3 1 noname -0.0528 20 O3 6.7382 0.6218 -0.5557 O.3 1 noname -0.2736 21 C15 4.4601 0.1348 -0.1707 C.2 1 noname -0.0536 22 C16 -0.0069 6.6370 -4.6709 C.2 1 noname -0.0434 23 C17 -0.0989 4.4230 -3.6418 C.2 1 noname -0.0536 24 C18 7.8361 1.4439 -0.9637 C.3 1 noname 0.0663 25 C19 -0.4979 5.3181 -4.6558 C.2 1 noname -0.0511 26 C20 9.1331 0.6319 -0.8556 C.3 1 noname 0.0255 27 N4 9.3261 0.2099 0.4853 N.3 1 noname -0.1079 28 C21 10.3711 -0.5530 0.8654 C.2 1 noname 0.0225 29 N5 11.2930 -0.9759 -0.0385 N.2 1 noname -0.2686 30 C22 10.5100 -0.9249 2.2145 C.2 1 noname -0.0370 31 C23 12.3560 -1.7489 0.2954 C.2 1 noname -0.0088 32 C24 11.6020 -1.7229 2.5915 C.2 1 noname -0.0465 33 C25 12.5350 -2.1429 1.6305 C.2 1 noname -0.0614 34 H1 4.5923 6.8898 1.9681 H 1 noname 0.1407 35 H2 2.8792 4.1168 -2.0209 H 1 noname 0.1343 36 H3 5.7662 3.0629 -1.1578 H 1 noname 0.0666 37 H4 1.7451 2.0849 -0.4378 H 1 noname 0.0639 38 H5 2.7731 8.9251 -2.0038 H 1 noname 0.0795 39 H6 2.3951 -0.1761 0.1292 H 1 noname 0.0624 40 H7 1.0421 4.1860 -1.8928 H 1 noname 0.0629 41 H8 1.2980 9.0161 -3.9928 H 1 noname 0.1522 42 H9 4.7281 -0.8181 0.0752 H 1 noname 0.0650 43 H10 -0.3129 7.3001 -5.3848 H 1 noname 0.0642 44 H11 -0.4829 3.4780 -3.6218 H 1 noname 0.0622 45 H12 7.7031 1.7569 -1.9997 H 1 noname 0.0585 46 H13 7.9101 2.3250 -0.3236 H 1 noname 0.0585 47 H14 -1.1600 5.0141 -5.3698 H 1 noname 0.0623 48 H15 9.0631 -0.2370 -1.5116 H 1 noname 0.0456 49 H16 9.9721 1.2550 -1.1706 H 1 noname 0.0456 50 H17 8.6730 0.4750 1.1514 H 1 noname 0.1297 51 H18 9.8299 -0.6189 2.9115 H 1 noname 0.0656 52 H19 13.0200 -2.0439 -0.4215 H 1 noname 0.0839 53 H20 11.7179 -1.9979 3.5676 H 1 noname 0.0624 54 H21 13.3290 -2.7258 1.8976 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 1 11 6 35 1 12 7 10 1 13 9 11 2 14 9 12 1 15 10 13 1 16 10 14 2 17 11 15 1 18 11 36 1 19 12 16 2 20 12 37 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 38 1 25 15 20 1 26 15 21 2 27 16 21 1 28 16 39 1 29 17 22 1 30 17 19 1 31 18 23 2 32 18 40 1 33 19 41 1 34 20 24 1 35 21 42 1 36 22 25 2 37 22 43 1 38 23 25 1 39 23 44 1 40 24 26 1 41 24 45 1 42 24 46 1 43 25 47 1 44 26 27 1 45 26 48 1 46 26 49 1 47 27 28 1 48 27 50 1 49 28 29 2 50 28 30 1 51 29 31 1 52 30 32 2 53 30 51 1 54 31 33 2 55 31 52 1 56 32 33 1 57 32 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1