@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443169 70 72 1 SMALL USER_CHARGES @ATOM 1 S1 28.7798 -24.1598 -1.6348 S 1 noname 0.0434 2 O1 27.5848 -23.1188 -1.7578 O.2 1 noname -0.1927 3 O2 28.8988 -25.4947 -2.4877 O.2 1 noname -0.1927 4 C1 28.8938 -24.6287 0.1011 C.3 1 noname 0.0696 5 C2 30.2708 -23.2258 -2.0108 C.3 1 noname 0.0459 6 C3 28.9427 -23.3557 0.9591 C.3 1 noname 0.0151 7 N1 28.8427 -23.6227 2.4161 N.3 1 noname -0.2958 8 C4 28.2946 -22.4506 3.1892 C.3 1 noname 0.0403 9 C5 30.1226 -24.1716 2.9192 C.3 1 noname -0.0124 10 C6 26.8086 -22.3346 3.0132 C.2 1 noname -0.0431 11 C7 29.0165 -21.1466 2.7522 C.3 1 noname -0.0427 12 C8 28.5605 -22.6046 4.7082 C.3 1 noname -0.0427 13 C9 26.0455 -23.3505 2.3903 C.2 1 noname -0.0345 14 C10 26.1115 -21.2056 3.5023 C.2 1 noname -0.0463 15 C11 24.6545 -23.2285 2.1914 C.2 1 noname -0.0153 16 C12 24.7235 -21.0755 3.3323 C.2 1 noname -0.0299 17 C13 23.9945 -22.0654 2.6524 C.2 1 noname -0.0125 18 C14 23.9765 -24.2424 1.5354 C.2 1 noname -0.0417 19 N2 22.6725 -21.8434 2.4654 N.3 1 noname -0.1265 20 C15 24.1924 -24.4323 0.2235 C.2 1 noname -0.0645 21 C16 23.0554 -25.0663 2.2985 C.3 1 noname -0.0270 22 C17 22.1434 -21.4313 1.2885 C.2 1 noname 0.1185 23 C18 23.5514 -25.4622 -0.5583 C.3 1 noname -0.0293 24 C19 22.5734 -26.3272 1.5576 C.3 1 noname -0.0437 25 O3 22.8414 -21.3082 0.2535 O.2 1 noname -0.2593 26 C20 20.7854 -21.1092 1.2305 C.2 1 noname 0.0167 27 C21 22.2644 -26.0211 0.0816 C.3 1 noname -0.0316 28 N3 19.9184 -21.1732 2.2595 N.2 1 noname -0.1876 29 N4 20.1514 -20.6732 0.1316 N.3 1 noname 0.0350 30 C22 21.1113 -25.0041 -0.0472 C.3 1 noname -0.0596 31 C23 21.8573 -27.3250 -0.6302 C.3 1 noname -0.0596 32 C24 18.7283 -20.7682 1.7856 C.2 1 noname 0.0621 33 C25 18.8703 -20.4542 0.4406 C.2 1 noname 0.0075 34 C26 17.9533 -20.0311 -0.3692 C.1 1 noname 0.0796 35 N5 17.1423 -19.6571 -1.0892 N.1 1 noname -0.1742 36 H1 29.7917 -25.2287 0.2441 H 1 noname 0.0476 37 H2 28.0168 -25.2187 0.3641 H 1 noname 0.0476 38 H3 31.1437 -23.8497 -1.8257 H 1 noname 0.0426 39 H4 30.2527 -22.9248 -3.0577 H 1 noname 0.0426 40 H5 30.3157 -22.3368 -1.3827 H 1 noname 0.0426 41 H6 28.1067 -22.7337 0.6372 H 1 noname 0.0443 42 H7 29.8676 -22.8207 0.7442 H 1 noname 0.0443 43 H8 30.4665 -24.9885 2.2852 H 1 noname 0.0394 44 H9 30.8885 -23.3935 2.9372 H 1 noname 0.0394 45 H10 29.9895 -24.5705 3.9252 H 1 noname 0.0394 46 H11 30.0955 -21.2975 2.7873 H 1 noname 0.0252 47 H12 28.7685 -20.3226 3.4243 H 1 noname 0.0252 48 H13 28.7335 -20.8645 1.7373 H 1 noname 0.0252 49 H14 28.1195 -21.7785 5.2682 H 1 noname 0.0252 50 H15 29.6345 -22.6015 4.9052 H 1 noname 0.0252 51 H16 28.1355 -23.5425 5.0702 H 1 noname 0.0252 52 H17 26.5135 -24.1964 2.0624 H 1 noname 0.0633 53 H18 26.6145 -20.4595 3.9813 H 1 noname 0.0626 54 H19 24.2465 -20.2425 3.6874 H 1 noname 0.0639 55 H20 22.0845 -21.9043 3.2345 H 1 noname 0.1375 56 H21 24.8394 -23.8503 -0.2543 H 1 noname 0.0579 57 H22 22.1814 -24.4683 2.5625 H 1 noname 0.0316 58 H23 23.5364 -25.3932 3.2225 H 1 noname 0.0316 59 H24 23.3064 -25.0582 -1.5422 H 1 noname 0.0315 60 H25 24.2693 -26.2742 -0.6912 H 1 noname 0.0315 61 H26 21.6814 -26.7191 2.0506 H 1 noname 0.0275 62 H27 23.3583 -27.0841 1.6056 H 1 noname 0.0275 63 H28 20.5583 -20.5382 -0.7372 H 1 noname 0.1552 64 H29 20.2153 -25.3950 0.4357 H 1 noname 0.0236 65 H30 20.8983 -24.8221 -1.1001 H 1 noname 0.0236 66 H31 21.3833 -24.0601 0.4217 H 1 noname 0.0236 67 H32 21.6673 -27.1280 -1.6861 H 1 noname 0.0236 68 H33 20.9543 -27.7310 -0.1742 H 1 noname 0.0236 69 H34 22.6583 -28.0610 -0.5462 H 1 noname 0.0236 70 H35 17.8663 -20.7051 2.3316 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 36 1 7 4 37 1 8 5 38 1 9 5 39 1 10 5 40 1 11 6 7 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 9 1 16 8 10 1 17 8 11 1 18 8 12 1 19 9 43 1 20 9 44 1 21 9 45 1 22 10 13 2 23 10 14 1 24 11 46 1 25 11 47 1 26 11 48 1 27 12 49 1 28 12 50 1 29 12 51 1 30 13 15 1 31 13 52 1 32 14 16 2 33 14 53 1 34 15 17 2 35 15 18 1 36 16 17 1 37 16 54 1 38 17 19 1 39 18 20 2 40 18 21 1 41 19 22 1 42 19 55 1 43 20 23 1 44 20 56 1 45 21 24 1 46 21 57 1 47 21 58 1 48 22 25 2 49 22 26 1 50 23 27 1 51 23 59 1 52 23 60 1 53 24 27 1 54 24 61 1 55 24 62 1 56 26 28 2 57 26 29 1 58 27 30 1 59 27 31 1 60 28 32 1 61 29 33 1 62 29 63 1 63 30 64 1 64 30 65 1 65 30 66 1 66 31 67 1 67 31 68 1 68 31 69 1 69 32 33 2 70 32 70 1 71 33 34 1 72 34 35 3 @SUBSTRUCTURE 1 noname 1