@MOLECULE DB07449 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5799 -1.6244 -0.1900 O.2 1 noname -0.2957 2 C1 -0.4825 -1.0711 0.0385 C.2 1 noname 0.0135 3 N1 0.6215 -1.8134 0.1991 N.3 1 noname -0.0698 4 C2 -0.4074 0.3141 0.1258 C.2 1 noname -0.0116 5 C3 0.7421 -3.0507 -0.4662 C.3 1 noname 0.0879 6 C4 0.8128 0.9293 0.3798 C.2 1 noname -0.0183 7 C5 -1.5526 1.0840 -0.0409 C.2 1 noname -0.0183 8 C6 2.0253 -3.6608 -0.1302 C.2 1 noname 0.0413 9 C7 0.6641 -2.8267 -1.9777 C.3 1 noname -0.0276 10 C8 0.8879 2.3145 0.4672 C.2 1 noname -0.0466 11 C9 -1.4776 2.4693 0.0465 C.2 1 noname -0.0466 12 O2 2.0586 -4.7778 0.4300 O.2 1 noname -0.2924 13 N2 3.1672 -3.0235 -0.4224 N.3 1 noname -0.0852 14 C10 0.7950 -4.1693 -2.6996 C.3 1 noname -0.0382 15 C11 -0.2573 3.0845 0.3005 C.2 1 noname -0.0447 16 C12 0.7169 -3.9453 -4.2111 C.3 1 noname 0.0011 17 N3 0.8376 -5.1826 -4.8765 N.3 1 noname -0.1356 18 C13 0.7707 -4.9908 -6.1706 C.2 1 noname -0.0830 19 N4 0.8583 -5.9824 -6.9674 N.2 1 noname -0.2828 20 C14 0.5995 -3.6694 -6.6897 C.3 1 noname -0.0124 21 H1 1.3431 -1.4502 0.8053 H 1 noname 0.1321 22 H2 -0.0620 -3.6818 -0.0878 H 1 noname 0.0566 23 H3 1.7108 0.3255 0.5105 H 1 noname 0.0630 24 H4 -2.5095 0.6016 -0.2400 H 1 noname 0.0630 25 H5 -0.3375 -2.4522 -2.1890 H 1 noname 0.0288 26 H6 1.5367 -2.2347 -2.2535 H 1 noname 0.0288 27 H7 1.8448 2.7970 0.6663 H 1 noname 0.0622 28 H8 -2.3756 3.0731 -0.0842 H 1 noname 0.0622 29 H9 4.0238 -3.5470 -0.5326 H 1 noname 0.1271 30 H10 3.1712 -2.0195 -0.5326 H 1 noname 0.1271 31 H11 1.7966 -4.5438 -2.4884 H 1 noname 0.0280 32 H12 -0.0777 -4.7613 -2.4238 H 1 noname 0.0280 33 H13 -0.1984 4.1708 0.3690 H 1 noname 0.0622 34 H14 -0.2839 -3.5857 -4.4501 H 1 noname 0.0432 35 H15 1.5904 -3.3682 -4.5147 H 1 noname 0.0432 36 H16 0.9580 -6.1005 -4.4726 H 1 noname 0.1292 37 H17 0.9338 -6.8369 -6.4344 H 1 noname 0.1884 38 H18 0.5081 -2.9637 -5.8641 H 1 noname 0.0306 39 H19 1.4626 -3.4043 -7.3004 H 1 noname 0.0306 40 H20 -0.3026 -3.6330 -7.3004 H 1 noname 0.0306 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 16 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 3 21 1 22 5 22 1 23 6 23 1 24 7 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 19 37 1 38 20 38 1 39 20 39 1 40 20 40 1 @SUBSTRUCTURE 1 noname 1