@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4048 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.2551 -1.2624 1.4429 S.3 1 noname -0.0649 2 S2 2.4030 -3.1944 0.7109 S.3 1 noname -0.0682 3 C1 0.5980 -0.7753 1.2669 C.2 1 noname -0.0137 4 C2 2.6220 -3.0044 -1.0690 C.3 1 noname 0.0292 5 N1 -0.4640 -1.5263 1.6319 N.3 1 noname -0.0020 6 C3 0.1619 0.4277 0.6940 C.2 1 noname 0.0364 7 C4 1.4439 -2.3463 -1.6580 C.2 1 noname -0.0502 8 C5 -1.5831 -0.8592 1.3030 C.2 1 noname -0.0630 9 C6 -0.4290 -2.7992 2.2690 C.3 1 noname -0.0534 10 C7 -1.2331 0.3608 0.7250 C.2 1 noname -0.0033 11 C8 0.9599 1.4658 0.1590 C.2 1 noname 0.1020 12 C9 1.5628 -1.1162 -2.3360 C.2 1 noname -0.0541 13 C10 0.1738 -2.9452 -1.5339 C.2 1 noname -0.0541 14 C11 -2.9302 -1.2292 1.4631 C.2 1 noname -0.0406 15 C12 -2.2291 1.2538 0.2821 C.2 1 noname -0.0321 16 O1 0.4018 2.4729 -0.3339 O.2 1 noname -0.2736 17 N2 2.3168 1.3608 0.1340 N.3 1 noname -0.1376 18 C13 0.4267 -0.4891 -2.8749 C.2 1 noname -0.0597 19 C14 -0.9632 -2.3182 -2.0719 C.2 1 noname -0.0597 20 C15 -3.9312 -0.3410 1.0221 C.2 1 noname -0.0507 21 C16 -3.5822 0.8928 0.4352 C.2 1 noname -0.0529 22 C17 3.1958 2.2589 -0.3818 C.2 1 noname -0.0222 23 C18 -0.8373 -1.0891 -2.7409 C.2 1 noname -0.0614 24 C19 3.0577 3.6570 -0.2367 C.2 1 noname -0.0361 25 C20 4.3238 1.7499 -1.0557 C.2 1 noname -0.0361 26 C21 4.0187 4.5281 -0.7777 C.2 1 noname -0.0544 27 C22 5.2858 2.6200 -1.5967 C.2 1 noname -0.0544 28 C23 5.1317 4.0101 -1.4596 C.2 1 noname -0.0620 29 H1 3.5269 -2.4213 -1.2480 H 1 noname 0.0439 30 H2 2.7479 -3.9904 -1.5170 H 1 noname 0.0439 31 H3 -0.8621 -3.5512 1.6081 H 1 noname 0.0436 32 H4 -1.0091 -2.7602 3.1931 H 1 noname 0.0436 33 H5 0.5888 -3.0922 2.5211 H 1 noname 0.0436 34 H6 2.4758 -0.6691 -2.4299 H 1 noname 0.0625 35 H7 0.0738 -3.8342 -1.0429 H 1 noname 0.0625 36 H8 -3.1792 -2.1231 1.8851 H 1 noname 0.0642 37 H9 -1.9862 2.1469 -0.1458 H 1 noname 0.0629 38 H10 2.6978 0.5379 0.4671 H 1 noname 0.1374 39 H11 0.5176 0.4059 -3.3569 H 1 noname 0.0622 40 H12 -1.8813 -2.7521 -1.9709 H 1 noname 0.0622 41 H13 -4.9143 -0.5930 1.1262 H 1 noname 0.0623 42 H14 -4.3143 1.5279 0.1182 H 1 noname 0.0622 43 H15 -1.6634 -0.6310 -3.1268 H 1 noname 0.0622 44 H16 2.2596 4.0451 0.2672 H 1 noname 0.0639 45 H17 4.4457 0.7419 -1.1577 H 1 noname 0.0639 46 H18 3.9096 5.5372 -0.6716 H 1 noname 0.0623 47 H19 6.0968 2.2430 -2.0876 H 1 noname 0.0623 48 H20 5.8306 4.6422 -1.8526 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 29 1 8 4 30 1 9 5 8 1 10 5 9 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 13 1 15 8 14 1 16 8 10 2 17 9 31 1 18 9 32 1 19 9 33 1 20 10 15 1 21 11 16 2 22 11 17 1 23 12 18 1 24 12 34 1 25 13 19 2 26 13 35 1 27 14 20 2 28 14 36 1 29 15 21 2 30 15 37 1 31 17 22 1 32 17 38 1 33 18 23 2 34 18 39 1 35 19 23 1 36 19 40 1 37 20 21 1 38 20 41 1 39 21 42 1 40 22 24 2 41 22 25 1 42 23 43 1 43 24 26 1 44 24 44 1 45 25 27 2 46 25 45 1 47 26 28 2 48 26 46 1 49 27 28 1 50 27 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1