@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442700 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 12.1071 -5.0394 -2.9519 O.3 1 noname -0.3131 2 N1 12.2441 -3.9283 -3.6279 N.2 1 noname -0.1492 3 C1 10.9571 -4.9923 -2.2419 C.2 1 noname 0.1100 4 C2 11.2030 -3.1053 -3.3999 C.2 1 noname 0.0847 5 C3 10.4841 -6.0102 -1.3989 C.2 1 noname 0.0706 6 C4 10.3630 -3.7683 -2.5118 C.2 1 noname 0.0722 7 C5 11.0340 -1.8193 -3.9688 C.2 1 noname -0.0276 8 C6 9.3280 -6.0462 -0.6328 C.2 1 noname 0.0488 9 C7 11.0890 -7.2352 -1.1418 C.2 1 noname 0.0515 10 C8 9.9050 -1.0163 -3.6838 C.2 1 noname -0.0283 11 C9 12.0149 -1.3072 -4.8488 C.2 1 noname -0.0283 12 N2 8.3430 -5.1322 -0.4768 N.2 1 noname -0.2333 13 N3 9.2920 -7.2272 0.0121 N.3 1 noname -0.0599 14 N4 10.3330 -7.9432 -0.2808 N.2 1 noname -0.2990 15 C10 9.7630 0.2587 -4.2587 C.2 1 noname -0.0517 16 C11 11.8749 -0.0322 -5.4247 C.2 1 noname -0.0517 17 C12 7.2940 -5.4031 0.3441 C.2 1 noname 0.0626 18 C13 8.2729 -7.5541 0.8431 C.2 1 noname -0.0430 19 C14 10.7479 0.7517 -5.1287 C.2 1 noname -0.0464 20 N5 6.3080 -4.4971 0.5092 N.3 1 noname -0.1010 21 C15 7.2290 -6.6311 1.0312 C.2 1 noname -0.0211 22 C16 6.3089 -3.2381 -0.1467 C.3 1 noname 0.0137 23 C17 5.0609 -2.4410 0.2543 C.3 1 noname 0.0054 24 N6 5.0679 -1.1400 -0.4156 N.3 1 noname -0.3291 25 H1 9.4810 -3.4242 -2.1308 H 1 noname 0.0675 26 H2 11.9720 -7.5541 -1.5428 H 1 noname 0.0865 27 H3 9.1730 -1.3502 -3.0557 H 1 noname 0.0629 28 H4 12.8439 -1.8592 -5.0778 H 1 noname 0.0629 29 H5 8.9429 0.8267 -4.0437 H 1 noname 0.0622 30 H6 12.5918 0.3237 -6.0567 H 1 noname 0.0622 31 H7 8.2609 -8.4541 1.3242 H 1 noname 0.0815 32 H8 10.6459 1.6767 -5.5457 H 1 noname 0.0622 33 H9 5.5700 -4.7140 1.1002 H 1 noname 0.1296 34 H10 6.4479 -6.8480 1.6512 H 1 noname 0.0670 35 H11 6.3069 -3.3850 -1.2276 H 1 noname 0.0445 36 H12 7.1999 -2.6750 0.1383 H 1 noname 0.0445 37 H13 5.0539 -2.2890 1.3343 H 1 noname 0.0438 38 H14 4.1659 -2.9910 -0.0396 H 1 noname 0.0438 39 H15 5.8848 -0.6330 -0.0696 H 1 noname 0.1184 40 H16 4.2438 -0.6330 -0.0875 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 25 1 11 7 10 2 12 7 11 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 26 1 17 10 15 1 18 10 27 1 19 11 16 2 20 11 28 1 21 12 17 2 22 13 18 1 23 13 14 1 24 15 19 2 25 15 29 1 26 16 19 1 27 16 30 1 28 17 20 1 29 17 21 1 30 18 21 2 31 18 31 1 32 19 32 1 33 20 22 1 34 20 33 1 35 21 34 1 36 22 23 1 37 22 35 1 38 22 36 1 39 23 24 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1