@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440138 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 10.5398 -11.7745 -1.8389 S.2 1 noname -0.1033 2 C1 11.2758 -10.2544 -2.2208 C.2 1 noname 0.0249 3 N1 10.8377 -9.5043 -3.2628 N.3 1 noname -0.1705 4 N2 12.2838 -9.8683 -1.4018 N.3 1 noname 0.0534 5 C2 9.8236 -9.8413 -4.0949 C.2 1 noname -0.0346 6 C3 13.0108 -8.7222 -1.4777 C.2 1 noname 0.0628 7 C4 9.7556 -11.0923 -4.7428 C.2 1 noname -0.0283 8 C5 8.8265 -8.8822 -4.3548 C.2 1 noname -0.0283 9 O1 12.7687 -7.8762 -2.3677 O.2 1 noname -0.2863 10 C6 14.0178 -8.4752 -0.5176 C.2 1 noname 0.0559 11 C7 8.6915 -11.3863 -5.6108 C.2 1 noname -0.0235 12 C8 7.7624 -9.1772 -5.2238 C.2 1 noname -0.0235 13 C9 14.9138 -7.4071 -0.3855 C.2 1 noname 0.0649 14 C10 14.2797 -9.2781 0.5874 C.2 1 noname -0.0149 15 C11 7.6844 -10.4362 -5.8568 C.2 1 noname -0.0026 16 N3 15.6008 -7.6060 0.7544 N.2 1 noname -0.2872 17 C12 15.1617 -6.2910 -1.2205 C.2 1 noname -0.0369 18 N4 15.2408 -8.7080 1.3395 N.3 1 noname 0.0090 19 O2 6.6803 -10.7972 -6.7098 O.3 1 noname -0.2781 20 C13 15.1997 -6.3999 -2.6275 C.2 1 noname -0.0297 21 C14 15.4517 -5.0388 -0.6354 C.2 1 noname -0.0297 22 C15 15.7777 -9.1690 2.5186 C.2 1 noname -0.0151 23 C16 5.5813 -9.9341 -7.0137 C.3 1 noname 0.0423 24 C17 15.4826 -5.2798 -3.4285 C.2 1 noname -0.0568 25 C18 15.7347 -3.9177 -1.4344 C.2 1 noname -0.0568 26 C19 16.8107 -8.4399 3.1526 C.2 1 noname -0.0456 27 C20 15.3367 -10.3640 3.1376 C.2 1 noname -0.0456 28 C21 15.7496 -4.0307 -2.8384 C.2 1 noname -0.0434 29 C22 17.3847 -8.8849 4.3547 C.2 1 noname -0.0592 30 C23 15.9076 -10.8120 4.3418 C.2 1 noname -0.0592 31 C24 16.0476 -2.8696 -3.6914 C.3 1 noname -0.0004 32 C25 16.9337 -10.0729 4.9498 C.2 1 noname -0.0807 33 H1 11.2477 -8.6342 -3.3918 H 1 noname 0.1360 34 H2 12.5058 -10.4813 -0.6857 H 1 noname 0.1393 35 H3 10.4826 -11.7923 -4.5848 H 1 noname 0.0640 36 H4 8.8705 -7.9662 -3.9058 H 1 noname 0.0640 37 H5 8.6504 -12.2983 -6.0678 H 1 noname 0.0650 38 H6 7.0464 -8.4711 -5.3918 H 1 noname 0.0650 39 H7 13.7927 -10.1491 0.8034 H 1 noname 0.0822 40 H8 15.0366 -7.2989 -3.0825 H 1 noname 0.0629 41 H9 15.4517 -4.9318 0.3805 H 1 noname 0.0629 42 H10 4.9142 -10.4451 -7.7077 H 1 noname 0.0535 43 H11 5.0272 -9.6920 -6.1056 H 1 noname 0.0535 44 H12 5.9392 -9.0150 -7.4817 H 1 noname 0.0535 45 H13 15.5006 -5.3788 -4.4445 H 1 noname 0.0625 46 H14 15.9336 -3.0206 -0.9904 H 1 noname 0.0625 47 H15 17.1527 -7.5738 2.7357 H 1 noname 0.0643 48 H16 14.5936 -10.9210 2.7177 H 1 noname 0.0643 49 H17 18.1307 -8.3448 4.7948 H 1 noname 0.0623 50 H18 15.5776 -11.6760 4.7728 H 1 noname 0.0623 51 H19 16.2336 -1.9765 -3.0913 H 1 noname 0.0279 52 H20 16.9326 -3.0766 -4.2944 H 1 noname 0.0279 53 H21 15.2025 -2.6766 -4.3534 H 1 noname 0.0279 54 H22 17.3497 -10.3989 5.8229 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 10 13 1 17 10 14 2 18 11 15 2 19 11 37 1 20 12 15 1 21 12 38 1 22 13 16 2 23 13 17 1 24 14 18 1 25 14 39 1 26 15 19 1 27 16 18 1 28 17 20 2 29 17 21 1 30 18 22 1 31 19 23 1 32 20 24 1 33 20 40 1 34 21 25 2 35 21 41 1 36 22 26 2 37 22 27 1 38 23 42 1 39 23 43 1 40 23 44 1 41 24 28 2 42 24 45 1 43 25 28 1 44 25 46 1 45 26 29 1 46 26 47 1 47 27 30 2 48 27 48 1 49 28 31 1 50 29 32 2 51 29 49 1 52 30 32 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 57 32 54 1 @SUBSTRUCTURE 1 noname 1