@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441908 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 20.9012 -31.0550 -1.1583 S.3 1 noname -0.0740 2 C1 20.5811 -30.2700 0.3486 C.2 1 noname -0.0176 3 C2 19.7321 -30.0080 -1.8132 C.2 1 noname 0.0079 4 N1 21.2141 -30.6149 1.4387 N.2 1 noname -0.2521 5 N2 19.6411 -29.3030 0.2897 N.3 1 noname 0.0023 6 C3 19.1761 -29.1590 -0.9492 C.2 1 noname -0.0545 7 C4 19.2171 -28.5279 1.4247 C.3 1 noname 0.0841 8 C5 18.2191 -28.2399 -1.3322 C.2 1 noname -0.0437 9 C6 17.8130 -28.7729 1.8118 C.2 1 noname 0.0502 10 C7 16.9041 -28.6599 -1.6161 C.2 1 noname -0.0452 11 C8 18.5351 -26.8689 -1.4031 C.2 1 noname -0.0452 12 O1 17.2340 -29.7778 1.3398 O.2 1 noname -0.2900 13 N3 17.1170 -27.9198 2.6218 N.3 1 noname -0.0635 14 C9 15.9151 -27.7189 -1.9481 C.2 1 noname -0.0606 15 C10 17.5450 -25.9289 -1.7351 C.2 1 noname -0.0606 16 C11 17.6970 -26.7638 3.2349 C.3 1 noname 0.0190 17 C12 15.7150 -28.0848 2.8578 C.3 1 noname 0.0190 18 C13 16.2270 -26.3468 -2.0050 C.2 1 noname -0.0567 19 C14 16.9789 -25.5088 2.7099 C.3 1 noname 0.0164 20 C15 14.9790 -26.8398 2.3319 C.3 1 noname 0.0164 21 C16 15.1760 -25.3748 -2.3400 C.3 1 noname -0.0018 22 N4 15.5719 -25.6687 2.8980 N.3 1 noname -0.1338 23 C17 14.8489 -24.7817 3.6330 C.2 1 noname -0.0345 24 C18 14.1408 -25.2107 4.7740 C.2 1 noname -0.0681 25 C19 14.8098 -23.4217 3.2681 C.2 1 noname -0.0681 26 C20 13.4038 -24.2917 5.5391 C.2 1 noname -0.0650 27 C21 14.0728 -22.5016 4.0331 C.2 1 noname -0.0650 28 C22 13.3698 -22.9366 5.1691 C.2 1 noname -0.0919 29 H1 19.4951 -30.0339 -2.7762 H 1 noname 0.0718 30 H2 21.8520 -31.2959 1.4097 H 1 noname 0.1893 31 H3 19.3380 -27.4759 1.1658 H 1 noname 0.0536 32 H4 19.8400 -28.7279 2.2968 H 1 noname 0.0536 33 H5 16.6570 -29.6498 -1.5621 H 1 noname 0.0629 34 H6 19.4830 -26.5489 -1.1991 H 1 noname 0.0629 35 H7 14.9630 -28.0348 -2.1410 H 1 noname 0.0625 36 H8 17.7849 -24.9379 -1.7740 H 1 noname 0.0625 37 H9 17.5509 -26.8268 4.3139 H 1 noname 0.0449 38 H10 18.7659 -26.6638 3.0489 H 1 noname 0.0449 39 H11 15.5390 -28.1788 3.9299 H 1 noname 0.0449 40 H12 15.3020 -28.9658 2.3639 H 1 noname 0.0449 41 H13 17.1879 -25.3968 1.6450 H 1 noname 0.0448 42 H14 17.3668 -24.6338 3.2370 H 1 noname 0.0448 43 H15 13.9170 -26.9218 2.5719 H 1 noname 0.0448 44 H16 15.0849 -26.7997 1.2460 H 1 noname 0.0448 45 H17 15.5679 -24.3568 -2.3469 H 1 noname 0.0279 46 H18 14.7710 -25.6008 -3.3279 H 1 noname 0.0279 47 H19 14.3740 -25.4368 -1.6029 H 1 noname 0.0279 48 H20 14.1658 -26.1936 5.0501 H 1 noname 0.0639 49 H21 15.3187 -23.0987 2.4442 H 1 noname 0.0639 50 H22 12.8938 -24.6086 6.3651 H 1 noname 0.0623 51 H23 14.0487 -21.5176 3.7652 H 1 noname 0.0623 52 H24 12.8347 -22.2686 5.7262 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 29 1 7 4 30 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 31 1 13 7 32 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 33 1 20 11 15 2 21 11 34 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 35 1 26 15 18 1 27 15 36 1 28 16 19 1 29 16 37 1 30 16 38 1 31 17 20 1 32 17 39 1 33 17 40 1 34 18 21 1 35 19 22 1 36 19 41 1 37 19 42 1 38 20 22 1 39 20 43 1 40 20 44 1 41 21 45 1 42 21 46 1 43 21 47 1 44 22 23 1 45 23 24 2 46 23 25 1 47 24 26 1 48 24 48 1 49 25 27 2 50 25 49 1 51 26 28 2 52 26 50 1 53 27 28 1 54 27 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1