@MOLECULE 50362918 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8773 1.7950 -0.6000 O.2 1 noname -0.2499 2 C1 -0.6982 1.9857 -1.8223 C.2 1 noname 0.1387 3 N1 0.1012 1.2398 -2.6130 N.3 1 noname -0.0778 4 N2 -1.2762 2.9686 -2.5458 N.3 1 noname -0.0857 5 C2 0.0683 1.7826 -3.8484 C.2 1 noname 0.0949 6 C3 0.7126 0.0108 -2.2235 C.3 1 noname 0.0166 7 C4 -0.8113 2.8561 -3.7959 C.2 1 noname 0.0843 8 N3 0.6075 1.4625 -5.0603 N.2 1 noname -0.2007 9 C5 -0.2241 -1.1941 -2.5626 C.3 1 noname -0.0276 10 N4 -1.0853 3.5934 -4.9080 N.2 1 noname -0.2044 11 C6 0.3490 2.1660 -6.2259 C.2 1 noname 0.0499 12 C7 0.2997 -2.5426 -1.9451 C.3 1 noname -0.0492 13 C8 -0.6044 -1.2201 -4.0901 C.3 1 noname -0.0492 14 C9 -0.5287 3.2932 -6.1166 C.2 1 noname 0.0373 15 C10 0.9677 1.7719 -7.4645 C.2 1 noname -0.0274 16 C11 0.0852 -3.8173 -2.8313 C.3 1 noname -0.0530 17 C12 0.3037 -2.1441 -4.9379 C.3 1 noname -0.0530 18 C13 2.2609 1.1274 -7.4366 C.2 1 noname -0.0275 19 C14 0.3376 2.0174 -8.7492 C.2 1 noname -0.0275 20 C15 0.3306 -3.5935 -4.3638 C.3 1 noname -0.0533 21 C16 2.9252 0.7601 -8.6475 C.2 1 noname -0.0401 22 C17 0.9870 1.6558 -9.9636 C.2 1 noname -0.0401 23 C18 2.2747 1.0372 -9.8896 C.2 1 noname -0.0312 24 C19 2.9511 0.6748 -11.1317 C.3 1 noname 0.0683 25 O2 3.7515 1.7628 -11.5697 O.3 1 noname -0.3915 26 H1 -1.9338 3.6595 -2.2137 H 1 noname 0.1401 27 H2 1.6056 -0.0680 -2.8435 H 1 noname 0.0443 28 H3 0.8058 0.0742 -1.1393 H 1 noname 0.0443 29 H4 -1.1786 -1.0442 -2.0580 H 1 noname 0.0316 30 H5 1.3802 -2.4260 -1.8621 H 1 noname 0.0270 31 H6 -0.3010 -2.7073 -1.0505 H 1 noname 0.0270 32 H7 -1.6016 -1.6563 -4.1482 H 1 noname 0.0270 33 H8 -0.4278 -0.2120 -4.4650 H 1 noname 0.0270 34 H9 -0.7765 3.9314 -6.9647 H 1 noname 0.0863 35 H10 0.8459 -4.5296 -2.5117 H 1 noname 0.0267 36 H11 -0.9711 -4.0684 -2.7353 H 1 noname 0.0267 37 H12 -0.1607 -2.2092 -5.9219 H 1 noname 0.0267 38 H13 1.3160 -1.7525 -4.8379 H 1 noname 0.0267 39 H14 2.7448 0.9142 -6.4834 H 1 noname 0.0629 40 H15 -0.6459 2.4842 -8.8033 H 1 noname 0.0629 41 H16 1.3514 -3.9358 -4.5344 H 1 noname 0.0266 42 H17 -0.5022 -4.0971 -4.8547 H 1 noname 0.0266 43 H18 3.9037 0.2806 -8.6242 H 1 noname 0.0626 44 H19 0.5106 1.8474 -10.9251 H 1 noname 0.0626 45 H20 3.6398 -0.1376 -10.8996 H 1 noname 0.0614 46 H21 2.1811 0.5364 -11.8907 H 1 noname 0.0614 47 H22 4.0973 2.2329 -10.8075 H 1 noname 0.2105 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 9 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 24 45 1 49 24 46 1 50 25 47 1 @SUBSTRUCTURE 1 noname 1