@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447638 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 9.5508 -27.2257 2.2935 O.2 1 noname -0.2739 2 C1 8.4177 -26.7376 2.0705 C.2 1 noname 0.1036 3 N1 7.4027 -27.5106 1.5215 N.3 1 noname -0.1243 4 C2 8.2267 -25.3746 2.3996 C.2 1 noname 0.0452 5 C3 6.1426 -26.9325 1.2785 C.2 1 noname 0.0014 6 C4 7.7046 -28.9056 1.2225 C.3 1 noname 0.0225 7 C5 9.2536 -24.5795 2.9626 C.2 1 noname -0.0219 8 C6 6.9726 -24.8085 2.1546 C.2 1 noname 0.0050 9 C7 5.9135 -25.5584 1.5956 C.2 1 noname -0.0302 10 C8 5.0565 -27.6555 0.7236 C.2 1 noname -0.0224 11 C9 8.8296 -29.1365 0.1996 C.3 1 noname -0.0366 12 C10 8.1056 -29.7686 2.4296 C.3 1 noname -0.0366 13 C11 9.7836 -24.8794 4.2427 C.2 1 noname 0.0170 14 C12 9.7706 -23.4664 2.2586 C.2 1 noname 0.0218 15 C13 4.6415 -24.9764 1.3486 C.2 1 noname 0.0111 16 C14 3.8205 -27.0384 0.4996 C.2 1 noname 0.0258 17 C15 9.2416 -30.5995 0.4046 C.3 1 noname -0.0517 18 C16 8.7735 -31.0035 1.8126 C.3 1 noname -0.0517 19 N2 10.7685 -24.1134 4.7887 N.2 1 noname -0.2400 20 C17 10.7835 -22.7024 2.8547 C.2 1 noname 0.0476 21 N3 3.6594 -25.7393 0.8147 N.2 1 noname -0.2780 22 C18 4.2454 -23.5813 1.6147 C.3 1 noname 0.0360 23 N4 2.7924 -27.7194 -0.0242 N.3 1 noname -0.1187 24 C19 11.2595 -23.0483 4.1118 C.2 1 noname 0.0926 25 N5 11.4385 -21.6153 2.4177 N.2 1 noname -0.2242 26 N6 12.2055 -22.1623 4.4288 N.3 1 noname -0.0131 27 C20 12.3065 -21.3012 3.4008 C.2 1 noname -0.0515 28 H1 6.8586 -29.4315 0.7976 H 1 noname 0.0476 29 H2 6.8356 -23.8264 2.3937 H 1 noname 0.0638 30 H3 5.1315 -28.6345 0.4696 H 1 noname 0.0673 31 H4 8.4686 -28.9725 -0.8153 H 1 noname 0.0283 32 H5 9.6916 -28.4975 0.3846 H 1 noname 0.0283 33 H6 8.8215 -29.2635 3.0757 H 1 noname 0.0283 34 H7 7.2275 -30.0515 3.0117 H 1 noname 0.0283 35 H8 9.4305 -25.6784 4.7717 H 1 noname 0.0846 36 H9 9.4196 -23.2154 1.3337 H 1 noname 0.0653 37 H10 10.3225 -30.7055 0.3126 H 1 noname 0.0267 38 H11 8.7465 -31.2285 -0.3373 H 1 noname 0.0267 39 H12 8.0485 -31.8145 1.7377 H 1 noname 0.0267 40 H13 9.6195 -31.3225 2.4237 H 1 noname 0.0267 41 H14 3.3994 -23.5813 2.3028 H 1 noname 0.0296 42 H15 3.9344 -23.1193 0.6777 H 1 noname 0.0296 43 H16 5.0374 -22.9772 2.0478 H 1 noname 0.0296 44 H17 2.8934 -28.6554 -0.2552 H 1 noname 0.1257 45 H18 1.9454 -27.2713 -0.1702 H 1 noname 0.1257 46 H19 12.7224 -22.1442 5.2479 H 1 noname 0.1552 47 H20 12.9544 -20.5142 3.3678 H 1 noname 0.1013 @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 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 28 1 13 7 13 2 14 7 14 1 15 8 9 1 16 8 29 1 17 9 15 1 18 10 16 2 19 10 30 1 20 11 17 1 21 11 31 1 22 11 32 1 23 12 18 1 24 12 33 1 25 12 34 1 26 13 19 1 27 13 35 1 28 14 20 2 29 14 36 1 30 15 21 2 31 15 22 1 32 16 23 1 33 16 21 1 34 17 18 1 35 17 37 1 36 17 38 1 37 18 39 1 38 18 40 1 39 19 24 2 40 20 25 1 41 20 24 1 42 22 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 24 26 1 48 25 27 2 49 26 27 1 50 26 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1