@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440180 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 39.5406 -23.8437 -1.7499 S 1 noname -0.0657 2 O1 40.7515 -24.3606 -0.8589 O.2 1 noname -0.1945 3 O2 39.4406 -23.9256 -3.3337 O.2 1 noname -0.1945 4 N1 39.2396 -22.2418 -1.3439 N.3 1 noname 0.0014 5 C1 38.0917 -24.7196 -1.1479 C.3 1 noname 0.0602 6 C2 39.8095 -21.6777 -0.1799 C.3 1 noname 0.0371 7 C3 39.3924 -20.2098 -0.0359 C.3 1 noname 0.0672 8 O3 37.9745 -20.1298 0.1421 O.3 1 noname -0.2710 9 C4 37.3265 -18.9408 0.3251 C.2 1 noname 0.0269 10 C5 35.9306 -18.9887 0.4821 C.2 1 noname 0.0341 11 C6 37.9814 -17.6908 0.3661 C.2 1 noname 0.0011 12 C7 35.1956 -17.8077 0.6782 C.2 1 noname 0.0428 13 C8 37.2584 -16.4948 0.5592 C.2 1 noname 0.0021 14 F1 33.9026 -17.8606 0.8282 F 1 noname -0.1629 15 C9 35.8565 -16.5678 0.7142 C.2 1 noname 0.0139 16 C10 37.9313 -15.2549 0.5972 C.2 1 noname 0.0712 17 S2 39.6531 -15.1238 0.4362 S.3 1 noname -0.1913 18 N2 37.3033 -14.0769 0.7623 N.2 1 noname -0.2143 19 C11 39.4721 -13.4129 0.6163 C.2 1 noname 0.0510 20 C12 38.1412 -13.0319 0.7713 C.2 1 noname 0.0343 21 C13 40.6330 -12.5099 0.6163 C.3 1 noname 0.0418 22 C14 37.6732 -11.6530 0.9393 C.3 1 noname 0.0447 23 C15 41.5948 -12.8548 1.7673 C.3 1 noname -0.0512 24 S3 38.0081 -10.7080 -0.5594 S.3 1 noname -0.0320 25 C16 42.7927 -11.8968 1.7743 C.3 1 noname -0.0650 26 C17 37.4591 -9.1070 -0.1844 C.2 1 noname 0.0777 27 N3 37.5171 -8.1411 -1.1322 N.2 1 noname -0.2615 28 N4 36.9731 -8.8010 1.0425 N.2 1 noname -0.2615 29 C18 37.1000 -6.8781 -0.8832 C.2 1 noname 0.0379 30 C19 36.5451 -7.5530 1.3446 C.2 1 noname 0.0379 31 N5 37.1740 -5.9601 -1.8541 N.3 1 noname -0.1151 32 C20 36.5960 -6.5381 0.3786 C.2 1 noname -0.0235 33 N6 36.0751 -7.2980 2.5715 N.3 1 noname -0.1151 34 H1 38.6656 -21.7028 -1.9098 H 1 noname 0.1439 35 H2 37.2007 -24.3326 -1.6418 H 1 noname 0.0440 36 H3 38.1956 -25.7815 -1.3678 H 1 noname 0.0440 37 H4 38.0036 -24.5776 -0.0719 H 1 noname 0.0440 38 H5 40.8963 -21.7367 -0.2458 H 1 noname 0.0466 39 H6 39.4755 -22.2377 0.6940 H 1 noname 0.0466 40 H7 39.6903 -19.6618 -0.9328 H 1 noname 0.0585 41 H8 39.9024 -19.7878 0.8320 H 1 noname 0.0585 42 H9 35.4495 -19.8896 0.4552 H 1 noname 0.0680 43 H10 38.9943 -17.6597 0.2532 H 1 noname 0.0657 44 H11 35.3094 -15.7168 0.8573 H 1 noname 0.0660 45 H12 41.1579 -12.6208 -0.3334 H 1 noname 0.0325 46 H13 40.3169 -11.4719 0.7214 H 1 noname 0.0325 47 H14 38.1811 -11.1950 1.7883 H 1 noname 0.0451 48 H15 36.5982 -11.6499 1.1244 H 1 noname 0.0451 49 H16 41.0738 -12.7718 2.7223 H 1 noname 0.0267 50 H17 41.9627 -13.8757 1.6484 H 1 noname 0.0267 51 H18 43.4656 -12.1638 2.5903 H 1 noname 0.0230 52 H19 43.3316 -11.9688 0.8285 H 1 noname 0.0230 53 H20 42.4456 -10.8729 1.9164 H 1 noname 0.0230 54 H21 36.8770 -5.0521 -1.6901 H 1 noname 0.1257 55 H22 37.5249 -6.2071 -2.7240 H 1 noname 0.1257 56 H23 36.2790 -5.5911 0.5857 H 1 noname 0.0689 57 H24 36.0460 -8.0069 3.2335 H 1 noname 0.1257 58 H25 35.7640 -6.4080 2.7995 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 34 1 7 5 35 1 8 5 36 1 9 5 37 1 10 6 7 1 11 6 38 1 12 6 39 1 13 7 8 1 14 7 40 1 15 7 41 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 10 42 1 21 11 13 2 22 11 43 1 23 12 14 1 24 12 15 2 25 13 16 1 26 13 15 1 27 15 44 1 28 16 17 1 29 16 18 2 30 17 19 1 31 18 20 1 32 19 21 1 33 19 20 2 34 20 22 1 35 21 23 1 36 21 45 1 37 21 46 1 38 22 24 1 39 22 47 1 40 22 48 1 41 23 25 1 42 23 49 1 43 23 50 1 44 24 26 1 45 25 51 1 46 25 52 1 47 25 53 1 48 26 27 2 49 26 28 1 50 27 29 1 51 28 30 2 52 29 31 1 53 29 32 2 54 30 33 1 55 30 32 1 56 31 54 1 57 31 55 1 58 32 56 1 59 33 57 1 60 33 58 1 @SUBSTRUCTURE 1 noname 1