@MOLECULE 2-{3-[(2r,5r)-5-(4-hydroxybenzyl)-3,6-dioxo-2-piperazinyl]propyl}guanidine 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5111 2.0819 -0.5409 O.2 1 ARG1111111111 -0.5130 2 O 0.3677 -3.0305 -0.8228 O.2 2 TYR2222222222 -0.5133 3 OH 7.3816 1.2531 -0.0592 O.3 2 TYR2222222222 -0.4715 4 N -0.8679 -1.4098 0.1350 N.am 1 ARG1111111111 -0.5913 5 N 0.9593 0.4285 -0.9099 N.am 2 TYR2222222222 -0.6008 6 NE -5.3866 -0.0258 0.1073 N.pl3 1 ARG1111111111 -0.5719 7 NH1 -7.3371 -0.7918 1.1381 N.pl3 1 ARG1111111111 -0.6211 8 NH2 -7.5113 1.1153 -0.2663 N.pl3 1 ARG1111111111 -0.6727 9 CA -0.9942 -0.0156 0.5682 C.3 1 ARG1111111111 0.0112 10 CA 1.4601 -0.9006 -0.5744 C.3 2 TYR2222222222 0.0170 11 CB -2.4683 0.4104 0.6293 C.3 1 ARG1111111111 -0.2840 12 C -0.1899 0.9323 -0.3349 C.2 1 ARG1111111111 0.5477 13 CB 2.2614 -0.9036 0.7505 C.3 2 TYR2222222222 -0.3060 14 C 0.2838 -1.8813 -0.4482 C.2 2 TYR2222222222 0.5470 15 CG -3.1464 0.4494 -0.7425 C.3 1 ARG1111111111 -0.2580 16 CG 3.6304 -0.3445 0.5281 C.ar 2 TYR2222222222 -0.0744 17 CD -4.5957 0.9630 -0.6159 C.3 1 ARG1111111111 -0.0798 18 CD1 4.6802 -1.1998 0.1874 C.ar 2 TYR2222222222 -0.0872 19 CD2 3.8601 1.0304 0.6592 C.ar 2 TYR2222222222 -0.0996 20 CE1 5.9615 -0.6973 -0.0208 C.ar 2 TYR2222222222 -0.3034 21 CE2 5.1273 1.5562 0.4535 C.ar 2 TYR2222222222 -0.2405 22 CZ 6.1631 0.6757 0.1200 C.ar 2 TYR2222222222 0.2865 23 CZ -6.6619 0.1252 0.2920 C.cat 1 ARG1111111111 0.5049 24 HA -0.5513 0.0757 1.6032 H 1 ARG1111111111 0.1566 25 HA 2.1208 -1.2624 -1.4129 H 2 TYR2222222222 0.1829 26 HB1 -3.0373 -0.2733 1.2968 H 1 ARG1111111111 0.1697 27 HB2 -2.5302 1.4154 1.0981 H 1 ARG1111111111 0.1641 28 H -1.7099 -1.9723 0.1522 H 1 ARG1111111111 0.3353 29 HB1 2.3194 -1.9421 1.1443 H 2 TYR2222222222 0.1706 30 HB2 1.7245 -0.3305 1.5311 H 2 TYR2222222222 0.1585 31 H 1.5572 1.0296 -1.4606 H 2 TYR2222222222 0.3302 32 HG1 -2.5881 1.1226 -1.4267 H 1 ARG1111111111 0.1564 33 HG2 -3.1473 -0.5532 -1.2082 H 1 ARG1111111111 0.1515 34 HD1 -4.5927 1.9433 -0.0874 H 1 ARG1111111111 0.1265 35 HD2 -5.0036 1.1399 -1.6373 H 1 ARG1111111111 0.1294 36 HD1 4.4988 -2.2695 0.0820 H 2 TYR2222222222 0.1576 37 HD2 3.0379 1.6968 0.9237 H 2 TYR2222222222 0.1584 38 HE1 6.7792 -1.3591 -0.2832 H 2 TYR2222222222 0.1612 39 HE2 5.3309 2.6193 0.5479 H 2 TYR2222222222 0.1775 40 HH 8.0799 0.5927 -0.2802 H 2 TYR2222222222 0.3273 41 HH11 -6.7698 -1.5866 1.4096 H 1 ARG1111111111 0.2983 42 HH12 -8.2504 -1.0766 0.8252 H 1 ARG1111111111 0.2824 43 HH21 -8.3585 1.3255 0.2350 H 1 ARG1111111111 0.2908 44 HH22 -7.0546 1.9456 -0.6011 H 1 ARG1111111111 0.2885 @BOND 1 1 12 2 2 2 14 2 3 3 22 1 4 3 40 1 5 4 9 1 6 4 14 am 7 4 28 1 8 5 10 1 9 5 12 am 10 5 31 1 11 6 17 1 12 6 23 2 13 7 23 1 14 7 41 1 15 7 42 1 16 8 23 1 17 8 43 1 18 8 44 1 19 9 11 1 20 9 12 1 21 9 24 1 22 10 13 1 23 10 14 1 24 10 25 1 25 11 15 1 26 11 26 1 27 11 27 1 28 13 16 1 29 13 29 1 30 13 30 1 31 15 17 1 32 15 32 1 33 15 33 1 34 16 18 ar 35 16 19 ar 36 17 34 1 37 17 35 1 38 18 20 ar 39 18 36 1 40 19 21 ar 41 19 37 1 42 20 22 ar 43 20 38 1 44 21 22 ar 45 21 39 1