@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3994 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 2.1503 -0.1790 1.9710 S.3 1 noname -0.0620 2 S2 1.9572 -2.1390 2.6141 S.3 1 noname -0.0620 3 C1 0.5322 0.2909 1.5741 C.2 1 noname -0.0617 4 C2 1.2971 -1.9940 4.2072 C.2 1 noname -0.0617 5 N1 -0.5498 -0.4970 1.7051 N.3 1 noname -0.0420 6 C3 0.1412 1.5410 1.0921 C.2 1 noname 0.0018 7 N2 1.0260 -0.8289 4.8233 N.3 1 noname -0.0420 8 C4 0.9531 -3.0539 5.0473 C.2 1 noname 0.0018 9 C5 -1.6338 0.1890 1.3202 C.2 1 noname -0.0745 10 C6 -1.2389 1.4660 0.9272 C.2 1 noname -0.0232 11 C7 1.0161 2.6941 0.8151 C.3 1 noname -0.0117 12 C8 0.5130 -1.0878 6.0334 C.2 1 noname -0.0745 13 C9 0.4510 -2.4689 6.2064 C.2 1 noname -0.0232 14 C10 1.0810 -4.4909 4.7514 C.3 1 noname -0.0117 15 C11 -2.9809 -0.2039 1.2732 C.2 1 noname -0.0426 16 C12 -2.1779 2.4021 0.4612 C.2 1 noname -0.0385 17 C13 0.7530 3.8552 1.7972 C.3 1 noname 0.0392 18 C14 0.0729 -0.2077 7.0345 C.2 1 noname -0.0426 19 C15 -0.0640 -3.0278 7.3885 C.2 1 noname -0.0385 20 C16 2.1530 -5.1609 5.6365 C.3 1 noname 0.0392 21 C17 -3.9330 0.7281 0.8113 C.2 1 noname -0.0511 22 C18 -3.5340 2.0211 0.4072 C.2 1 noname -0.0539 23 C19 1.5800 4.9132 1.5483 C.1 1 noname 0.0610 24 C20 -0.4400 -0.7557 8.2276 C.2 1 noname -0.0511 25 C21 -0.5090 -2.1557 8.4026 C.2 1 noname -0.0539 26 C22 2.2759 -6.4909 5.3475 C.1 1 noname 0.0610 27 N3 2.2760 5.8023 1.3383 N.1 1 noname -0.1966 28 N4 2.3769 -7.6079 5.1046 N.1 1 noname -0.1966 29 H1 -0.5448 -1.4119 2.0262 H 1 noname 0.1533 30 H2 1.1730 0.0531 4.4494 H 1 noname 0.1533 31 H3 2.0591 2.3821 0.9042 H 1 noname 0.0327 32 H4 0.8420 3.0261 -0.2108 H 1 noname 0.0327 33 H5 0.1119 -4.9699 4.9134 H 1 noname 0.0327 34 H6 1.3570 -4.6179 3.7024 H 1 noname 0.0327 35 H7 -3.2640 -1.1398 1.5643 H 1 noname 0.0642 36 H8 -1.8880 3.3352 0.1653 H 1 noname 0.0629 37 H9 -0.2769 4.1992 1.7063 H 1 noname 0.0427 38 H10 0.9240 3.5162 2.8203 H 1 noname 0.0427 39 H11 0.1199 0.8022 6.9016 H 1 noname 0.0642 40 H12 -0.1180 -4.0397 7.5126 H 1 noname 0.0629 41 H13 3.1180 -4.6808 5.4685 H 1 noname 0.0427 42 H14 1.8869 -5.0638 6.6895 H 1 noname 0.0427 43 H15 -4.9181 0.4652 0.7673 H 1 noname 0.0623 44 H16 -4.2331 2.6842 0.0723 H 1 noname 0.0622 45 H17 -0.7671 -0.1366 8.9697 H 1 noname 0.0623 46 H18 -0.8851 -2.5387 9.2707 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 29 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 30 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 31 1 21 11 32 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 33 1 27 14 34 1 28 15 21 2 29 15 35 1 30 16 22 2 31 16 36 1 32 17 23 1 33 17 37 1 34 17 38 1 35 18 24 2 36 18 39 1 37 19 25 2 38 19 40 1 39 20 26 1 40 20 41 1 41 20 42 1 42 21 22 1 43 21 43 1 44 22 44 1 45 23 27 3 46 24 25 1 47 24 45 1 48 25 46 1 49 26 28 3 @SUBSTRUCTURE 1 noname 1