@MOLECULE DB01426 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.5370 0.2329 -4.5326 O.3 1 noname -0.3779 2 C1 1.3815 0.8443 -3.9701 C.3 1 noname 0.1107 3 N1 0.9973 0.1753 -2.6518 N.3 1 noname -0.2702 4 C2 1.6845 2.3889 -3.7579 C.3 1 noname 0.0016 5 C3 2.0860 0.3141 -1.5360 C.3 1 noname 0.0295 6 C4 -0.2993 0.8921 -2.2663 C.3 1 noname 0.0190 7 C5 1.5072 2.7289 -2.2176 C.3 1 noname -0.0264 8 C6 0.7836 3.2371 -4.6829 C.3 1 noname -0.0492 9 C7 1.5041 0.1435 -0.0668 C.3 1 noname 0.0421 10 C8 2.5969 1.8143 -1.5012 C.3 1 noname -0.0322 11 C9 0.0157 2.3611 -1.7372 C.3 1 noname 0.0048 12 C10 -0.8785 0.1430 -1.0808 C.3 1 noname -0.0231 13 C11 1.0860 4.7214 -4.4681 C.3 1 noname -0.0650 14 N2 1.4590 -1.1274 0.5885 N.3 1 noname -0.1321 15 C12 0.0271 0.7118 0.0431 C.3 1 noname 0.0499 16 C13 -0.1364 2.2480 -0.1901 C.3 1 noname 0.0700 17 C14 0.3504 -1.1490 1.3773 C.2 1 noname -0.0286 18 C15 2.6088 -1.2843 1.3894 C.3 1 noname -0.0080 19 C16 -0.4309 0.0240 1.2393 C.2 1 noname -0.0583 20 O2 -1.3949 2.8032 0.2050 O.3 1 noname -0.3916 21 C17 -0.0800 -2.1783 2.2517 C.2 1 noname -0.0666 22 C18 -1.5747 0.3027 2.0502 C.2 1 noname -0.0588 23 C19 -1.2692 -1.9606 3.0257 C.2 1 noname -0.0657 24 C20 -1.9843 -0.7221 2.9513 C.2 1 noname -0.0904 25 H1 3.1130 -0.0718 -3.8277 H 1 noname 0.2122 26 H2 0.5849 0.6483 -4.6878 H 1 noname 0.0779 27 H3 2.7002 2.6510 -4.0543 H 1 noname 0.0346 28 H4 2.8265 -0.4463 -1.7840 H 1 noname 0.0485 29 H5 -0.9681 0.8900 -3.1270 H 1 noname 0.0472 30 H6 1.6533 3.7857 -1.9940 H 1 noname 0.0312 31 H7 1.0730 3.0053 -5.7079 H 1 noname 0.0268 32 H8 -0.2445 3.0783 -4.3577 H 1 noname 0.0268 33 H9 2.2989 0.5931 0.5284 H 1 noname 0.0497 34 H10 2.6297 2.1148 -0.4539 H 1 noname 0.0286 35 H11 3.5009 1.8565 -2.1088 H 1 noname 0.0286 36 H12 -0.6500 3.1503 -2.0866 H 1 noname 0.0348 37 H13 -1.9021 0.4822 -0.9221 H 1 noname 0.0293 38 H14 -0.6697 -0.9195 -1.2057 H 1 noname 0.0293 39 H15 1.1290 4.9326 -3.3996 H 1 noname 0.0230 40 H16 2.0443 4.9670 -4.9258 H 1 noname 0.0230 41 H17 0.3001 5.3223 -4.9258 H 1 noname 0.0230 42 H18 0.5154 2.8478 0.4450 H 1 noname 0.0613 43 H19 2.3268 -1.2458 2.4415 H 1 noname 0.0398 44 H20 3.0739 -2.2460 1.1728 H 1 noname 0.0398 45 H21 3.3146 -0.4824 1.1728 H 1 noname 0.0398 46 H22 -1.4477 2.8265 1.1633 H 1 noname 0.2104 47 H23 0.4852 -3.1072 2.3266 H 1 noname 0.0639 48 H24 -2.1086 1.2507 1.9846 H 1 noname 0.0626 49 H25 -1.6359 -2.7500 3.6818 H 1 noname 0.0623 50 H26 -2.8525 -0.5573 3.5894 H 1 noname 0.0622 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 5 3 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 7 11 1 14 8 13 1 15 9 14 1 16 9 15 1 17 11 16 1 18 15 12 1 19 14 17 1 20 14 18 1 21 15 19 1 22 15 16 1 23 16 20 1 24 17 21 1 25 17 19 2 26 19 22 1 27 21 23 2 28 22 24 2 29 23 24 1 30 1 25 1 31 2 26 1 32 4 27 1 33 5 28 1 34 6 29 1 35 7 30 1 36 8 31 1 37 8 32 1 38 9 33 1 39 10 34 1 40 10 35 1 41 11 36 1 42 12 37 1 43 12 38 1 44 13 39 1 45 13 40 1 46 13 41 1 47 16 42 1 48 18 43 1 49 18 44 1 50 18 45 1 51 20 46 1 52 21 47 1 53 22 48 1 54 23 49 1 55 24 50 1 @SUBSTRUCTURE 1 noname 1