@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443138 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 8.5567 -29.4293 -3.0192 O.2 1 noname -0.2593 2 C1 7.8616 -29.5223 -4.0572 C.2 1 noname 0.1185 3 N1 6.5585 -29.8993 -4.0171 N.3 1 noname -0.1266 4 C2 8.4626 -29.2422 -5.2892 C.2 1 noname 0.0167 5 C3 5.9124 -30.2683 -2.8860 C.2 1 noname -0.0112 6 N2 7.8685 -29.3272 -6.4942 N.2 1 noname -0.1876 7 N3 9.7366 -28.8481 -5.4402 N.3 1 noname 0.0350 8 C4 5.5814 -29.3542 -1.8549 C.2 1 noname -0.0166 9 C5 5.5804 -31.6283 -2.7499 C.2 1 noname -0.0312 10 C6 8.7925 -28.9771 -7.4052 C.2 1 noname 0.0621 11 C7 9.9726 -28.6671 -6.7432 C.2 1 noname 0.0075 12 C8 5.8754 -28.0041 -1.9488 C.2 1 noname -0.0421 13 C9 4.9423 -29.8332 -0.6917 C.2 1 noname -0.0363 14 C10 4.9563 -32.0933 -1.5818 C.2 1 noname -0.0479 15 C11 11.0886 -28.2730 -7.2672 C.1 1 noname 0.0796 16 C12 6.7924 -27.4700 -1.1217 C.2 1 noname -0.0648 17 C13 5.1703 -27.2079 -2.9368 C.3 1 noname -0.0275 18 C14 4.6422 -31.2002 -0.5377 C.2 1 noname -0.0488 19 N4 12.0806 -27.9229 -7.7272 N.1 1 noname -0.1742 20 C15 7.1723 -26.0778 -1.1287 C.3 1 noname -0.0344 21 C16 5.2822 -25.6918 -2.7038 C.3 1 noname -0.0489 22 C17 4.0212 -31.6951 0.7053 C.3 1 noname 0.0797 23 C18 6.7392 -25.3378 -2.4017 C.3 1 noname -0.0495 24 C19 4.9832 -32.4712 1.4974 C.2 1 noname 0.0433 25 N5 4.8852 -33.7622 1.8305 N.2 1 noname -0.1275 26 N6 6.1282 -32.0201 2.0125 N.3 1 noname 0.0496 27 N7 5.9472 -34.0412 2.5175 N.2 1 noname -0.0900 28 N8 6.7032 -32.9941 2.6316 N.2 1 noname -0.1856 29 H1 6.0855 -29.9792 -4.8601 H 1 noname 0.1375 30 H2 10.3746 -28.7131 -4.7221 H 1 noname 0.1552 31 H3 5.8153 -32.2873 -3.4919 H 1 noname 0.0639 32 H4 8.6455 -28.9410 -8.4152 H 1 noname 0.0868 33 H5 4.7092 -29.1811 0.0592 H 1 noname 0.0632 34 H6 4.7402 -33.0863 -1.4857 H 1 noname 0.0626 35 H7 7.2394 -28.0519 -0.4536 H 1 noname 0.0578 36 H8 5.5723 -27.4359 -3.9249 H 1 noname 0.0316 37 H9 4.1091 -27.4659 -2.9248 H 1 noname 0.0316 38 H10 8.2564 -26.0048 -1.0386 H 1 noname 0.0310 39 H11 6.7193 -25.5927 -0.2626 H 1 noname 0.0310 40 H12 4.9492 -25.1587 -3.5948 H 1 noname 0.0270 41 H13 4.6552 -25.4018 -1.8587 H 1 noname 0.0270 42 H14 3.6701 -30.8650 1.3214 H 1 noname 0.0396 43 H15 3.1631 -32.3211 0.4553 H 1 noname 0.0396 44 H16 6.8362 -24.2616 -2.2526 H 1 noname 0.0270 45 H17 7.3712 -25.6427 -3.2377 H 1 noname 0.0270 46 H18 6.4722 -31.1170 1.9275 H 1 noname 0.1787 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 30 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 31 1 17 10 11 2 18 10 32 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 33 1 24 14 18 1 25 14 34 1 26 15 19 3 27 16 20 1 28 16 35 1 29 17 21 1 30 17 36 1 31 17 37 1 32 18 22 1 33 20 23 1 34 20 38 1 35 20 39 1 36 21 23 1 37 21 40 1 38 21 41 1 39 22 24 1 40 22 42 1 41 22 43 1 42 23 44 1 43 23 45 1 44 24 25 2 45 24 26 1 46 25 27 1 47 26 28 1 48 26 46 1 49 27 28 2 @SUBSTRUCTURE 1 noname 1