@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443119 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 10.8446 -21.2263 -2.8602 O.2 1 noname -0.2593 2 C1 11.5106 -20.3103 -3.4021 C.2 1 noname 0.1185 3 N1 12.8636 -20.3153 -3.4031 N.3 1 noname -0.1265 4 C2 10.8346 -19.2542 -4.0111 C.2 1 noname 0.0167 5 C3 13.5885 -21.3192 -2.8740 C.2 1 noname -0.0123 6 N2 11.4065 -18.1982 -4.6220 N.2 1 noname -0.1876 7 N3 9.4995 -19.1562 -4.0680 N.3 1 noname 0.0350 8 C4 13.8115 -21.4362 -1.4810 C.2 1 noname -0.0144 9 C5 14.0915 -22.2981 -3.7530 C.2 1 noname -0.0290 10 C6 10.3985 -17.4321 -5.0680 C.2 1 noname 0.0621 11 C7 9.1935 -18.0302 -4.7220 C.2 1 noname 0.0075 12 C8 13.3434 -20.5081 -0.5679 C.2 1 noname -0.0416 13 C9 14.5404 -22.5401 -1.0039 C.2 1 noname -0.0313 14 C10 14.8104 -23.3921 -3.2550 C.2 1 noname -0.0430 15 C11 8.0025 -17.5951 -4.9629 C.1 1 noname 0.0796 16 C12 13.9493 -19.3181 -0.4559 C.2 1 noname -0.0645 17 C13 12.2193 -20.8931 0.2750 C.3 1 noname -0.0270 18 C14 15.0514 -23.5281 -1.8729 C.2 1 noname -0.0382 19 N4 6.9434 -17.2070 -5.1779 N.1 1 noname -0.1742 20 C15 13.5473 -18.2980 0.4820 C.3 1 noname -0.0293 21 C16 11.9413 -19.9300 1.4420 C.3 1 noname -0.0437 22 C17 15.8173 -24.6691 -1.2968 C.3 1 noname 0.0877 23 C18 12.1052 -18.4660 1.0050 C.3 1 noname -0.0316 24 O2 16.2513 -25.5600 -2.3348 O.3 1 noname -0.3694 25 C19 17.0503 -24.1290 -0.5338 C.3 1 noname -0.0318 26 C20 14.9053 -25.4870 -0.3518 C.3 1 noname -0.0318 27 C21 11.8822 -17.5359 2.2131 C.3 1 noname -0.0596 28 C22 11.0752 -18.0879 -0.0778 C.3 1 noname -0.0596 29 C23 17.2472 -26.5509 -2.0868 C.3 1 noname 0.0606 30 C24 17.3152 -27.5399 -3.2527 C.3 1 noname 0.0218 31 N5 18.2301 -27.0218 -4.2807 N.3 1 noname -0.3009 32 C25 17.7281 -25.8168 -4.9526 C.3 1 noname -0.0016 33 C26 18.4051 -27.9898 -5.3646 C.3 1 noname -0.0016 34 C27 18.5950 -25.7237 -6.2096 C.3 1 noname -0.0392 35 C28 19.0410 -27.1647 -6.4836 C.3 1 noname -0.0392 36 H1 13.3205 -19.5882 -3.8570 H 1 noname 0.1375 37 H2 8.8755 -19.8011 -3.6979 H 1 noname 0.1552 38 H3 13.9264 -22.2101 -4.7580 H 1 noname 0.0639 39 H4 10.5075 -16.5531 -5.5750 H 1 noname 0.0868 40 H5 14.7074 -22.6301 -0.0009 H 1 noname 0.0633 41 H6 15.1514 -24.0940 -3.9109 H 1 noname 0.0627 42 H7 14.7393 -19.1110 -1.0249 H 1 noname 0.0579 43 H8 12.3993 -21.8810 0.7061 H 1 noname 0.0316 44 H9 11.3243 -20.9550 -0.3439 H 1 noname 0.0316 45 H10 14.2402 -18.3330 1.3230 H 1 noname 0.0315 46 H11 13.6382 -17.3230 0.0031 H 1 noname 0.0315 47 H12 12.6482 -20.1419 2.2451 H 1 noname 0.0275 48 H13 10.9293 -20.0970 1.8161 H 1 noname 0.0275 49 H14 17.6402 -24.9500 -0.1317 H 1 noname 0.0263 50 H15 16.7483 -23.4940 0.2982 H 1 noname 0.0263 51 H16 17.6742 -23.5480 -1.2148 H 1 noname 0.0263 52 H17 14.5382 -24.8740 0.4722 H 1 noname 0.0263 53 H18 15.4492 -26.3300 0.0692 H 1 noname 0.0263 54 H19 14.0492 -25.8730 -0.9077 H 1 noname 0.0263 55 H20 10.8702 -17.6659 2.5991 H 1 noname 0.0236 56 H21 12.0141 -16.4959 1.9091 H 1 noname 0.0236 57 H22 12.5952 -17.7669 3.0041 H 1 noname 0.0236 58 H23 11.2121 -17.0459 -0.3687 H 1 noname 0.0236 59 H24 10.0651 -18.2189 0.3121 H 1 noname 0.0236 60 H25 11.1992 -18.7159 -0.9577 H 1 noname 0.0236 61 H26 18.2132 -26.0609 -1.9787 H 1 noname 0.0580 62 H27 17.0212 -27.0909 -1.1698 H 1 noname 0.0580 63 H28 17.7101 -28.4838 -2.8737 H 1 noname 0.0454 64 H29 16.3141 -27.7109 -3.6577 H 1 noname 0.0454 65 H30 17.8520 -24.9337 -4.3246 H 1 noname 0.0430 66 H31 16.6790 -25.9347 -5.2316 H 1 noname 0.0430 67 H32 19.0550 -28.8077 -5.0546 H 1 noname 0.0430 68 H33 17.4401 -28.3807 -5.6946 H 1 noname 0.0430 69 H34 18.0230 -25.3177 -7.0445 H 1 noname 0.0280 70 H35 19.4660 -25.0977 -6.0126 H 1 noname 0.0280 71 H36 18.6980 -27.5077 -7.4575 H 1 noname 0.0280 72 H37 20.1270 -27.2327 -6.4205 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 37 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 38 1 17 10 11 2 18 10 39 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 40 1 24 14 18 1 25 14 41 1 26 15 19 3 27 16 20 1 28 16 42 1 29 17 21 1 30 17 43 1 31 17 44 1 32 18 22 1 33 20 23 1 34 20 45 1 35 20 46 1 36 21 23 1 37 21 47 1 38 21 48 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 25 49 1 46 25 50 1 47 25 51 1 48 26 52 1 49 26 53 1 50 26 54 1 51 27 55 1 52 27 56 1 53 27 57 1 54 28 58 1 55 28 59 1 56 28 60 1 57 29 30 1 58 29 61 1 59 29 62 1 60 30 31 1 61 30 63 1 62 30 64 1 63 31 32 1 64 31 33 1 65 32 34 1 66 32 65 1 67 32 66 1 68 33 35 1 69 33 67 1 70 33 68 1 71 34 35 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 @SUBSTRUCTURE 1 noname 1