@MOLECULE DB00969 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6986 -4.3626 0.7311 O.2 1 noname -0.2920 2 C1 -1.8587 -3.4423 0.6302 C.2 1 noname 0.0273 3 N1 -2.0945 -1.9790 0.7440 N.3 1 noname -0.0613 4 C2 -0.4095 -3.5652 0.3710 C.2 1 noname 0.0121 5 C3 -1.6550 -1.0203 -0.3149 C.3 1 noname 0.0118 6 C4 -2.6823 -1.4896 1.9697 C.3 1 noname 0.0501 7 C5 0.4696 -4.5701 0.7299 C.2 1 noname -0.0100 8 C6 0.3558 -2.5670 -0.2549 C.2 1 noname -0.0531 9 C7 -0.2011 -1.2966 -0.7962 C.3 1 noname -0.0003 10 C8 -1.8145 -1.0942 3.0864 C.2 1 noname 0.0116 11 C9 1.7581 -4.1112 0.3543 C.2 1 noname -0.0720 12 C10 0.2571 -5.8337 1.3518 C.2 1 noname -0.0333 13 N2 1.6650 -2.9041 -0.2361 N.3 1 noname -0.0313 14 N3 -1.6902 -1.8119 4.2109 N.2 1 noname -0.2391 15 C11 -1.2451 0.1649 3.2240 C.2 1 noname -0.0639 16 C12 2.9251 -4.8897 0.5970 C.2 1 noname -0.0414 17 C13 1.4220 -6.6253 1.5821 C.2 1 noname -0.0530 18 C14 2.7338 -2.1352 -0.7406 C.3 1 noname -0.0598 19 C15 -1.2183 -0.9440 5.1175 C.2 1 noname -0.0627 20 N4 -0.9578 0.2371 4.5302 N.3 1 noname -0.0535 21 C16 -1.0145 1.1704 2.1909 C.3 1 noname 0.0180 22 C17 2.7285 -6.1626 1.2172 C.2 1 noname -0.0508 23 H1 -2.3112 -1.2070 -1.1650 H 1 noname 0.0439 24 H2 -1.6496 -0.0415 0.1647 H 1 noname 0.0439 25 H3 -3.1930 -0.5733 1.6736 H 1 noname 0.0503 26 H4 -3.2563 -2.3360 2.3470 H 1 noname 0.0503 27 H5 -0.2473 -1.4414 -1.8756 H 1 noname 0.0342 28 H6 0.4256 -0.5086 -0.3785 H 1 noname 0.0342 29 H7 -0.7386 -6.1748 1.6351 H 1 noname 0.0629 30 H8 3.9167 -4.5301 0.3225 H 1 noname 0.0642 31 H9 1.3113 -7.6050 2.0469 H 1 noname 0.0622 32 H10 3.3077 -1.7223 0.0891 H 1 noname 0.0436 33 H11 3.3797 -2.7669 -1.3504 H 1 noname 0.0436 34 H12 2.3403 -1.3219 -1.3504 H 1 noname 0.0436 35 H13 -1.0689 -1.1655 6.1743 H 1 noname 0.1013 36 H14 -0.5997 1.0562 5.0001 H 1 noname 0.1534 37 H15 -0.8029 0.6756 1.2430 H 1 noname 0.0293 38 H16 -1.9028 1.7932 2.0853 H 1 noname 0.0293 39 H17 -0.1656 1.7932 2.4731 H 1 noname 0.0293 40 H18 3.5942 -6.7944 1.4162 H 1 noname 0.0623 @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 4 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 8 9 1 14 10 14 1 15 10 15 2 16 11 16 1 17 11 13 1 18 12 17 2 19 13 18 1 20 14 19 2 21 15 20 1 22 15 21 1 23 16 22 2 24 17 22 1 25 19 20 1 26 5 23 1 27 5 24 1 28 6 25 1 29 6 26 1 30 9 27 1 31 9 28 1 32 12 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 18 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 43 22 40 1 @SUBSTRUCTURE 1 noname 1