@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 -0.6065 2.0939 -0.3766 O.2 1 ARG1111111111 -0.5117 2 O 0.4063 -2.9164 -0.7439 O.2 2 TYR2222222222 -0.5116 3 OH 7.2430 1.3422 1.0137 O.3 2 TYR2222222222 -0.4703 4 N -0.9291 -1.3780 0.2228 N.am 1 ARG1111111111 -0.5965 5 N 0.9914 0.5190 -0.4728 N.am 2 TYR2222222222 -0.6105 6 NE -5.4668 -0.0155 0.1400 N.pl3 1 ARG1111111111 -0.5727 7 NH1 -7.4392 -0.8343 1.0806 N.pl3 1 ARG1111111111 -0.6238 8 NH2 -7.5908 1.1130 -0.2686 N.pl3 1 ARG1111111111 -0.6737 9 CA -1.0919 -0.0140 0.7391 C.3 1 ARG1111111111 0.0088 10 CA 1.4521 -0.8205 -0.0952 C.3 2 TYR2222222222 0.0179 11 CB -2.5691 0.3987 0.7641 C.3 1 ARG1111111111 -0.2815 12 C -0.2514 0.9731 -0.0875 C.2 1 ARG1111111111 0.5470 13 CB 2.6581 -1.2427 -0.9516 C.3 2 TYR2222222222 -0.2981 14 C 0.2843 -1.8118 -0.2632 C.2 2 TYR2222222222 0.5436 15 CG -3.2061 0.4897 -0.6250 C.3 1 ARG1111111111 -0.2584 16 CG 3.8924 -0.5454 -0.4688 C.ar 2 TYR2222222222 -0.0696 17 CD -4.6588 0.9997 -0.5228 C.3 1 ARG1111111111 -0.0780 18 CD1 4.2844 0.6706 -1.0296 C.ar 2 TYR2222222222 -0.0967 19 CD2 4.6402 -1.1078 0.5755 C.ar 2 TYR2222222222 -0.0982 20 CE1 5.4072 1.3420 -0.5510 C.ar 2 TYR2222222222 -0.2988 21 CE2 5.7679 -0.4626 1.0623 C.ar 2 TYR2222222222 -0.2366 22 CZ 6.1331 0.7614 0.4890 C.ar 2 TYR2222222222 0.2840 23 CZ -6.7482 0.1139 0.2853 C.cat 1 ARG1111111111 0.5073 24 HA -0.6893 0.0188 1.7950 H 1 ARG1111111111 0.1587 25 HA 1.7555 -0.8211 0.9906 H 2 TYR2222222222 0.1640 26 HB1 -3.1539 -0.3141 1.3861 H 1 ARG1111111111 0.1704 27 HB2 -2.6529 1.3853 1.2683 H 1 ARG1111111111 0.1637 28 H -1.7718 -1.9246 0.0895 H 1 ARG1111111111 0.3358 29 HB1 2.4620 -1.0450 -2.0248 H 2 TYR2222222222 0.1689 30 HB2 2.7764 -2.3521 -0.9072 H 2 TYR2222222222 0.1900 31 H 1.6164 1.1060 -1.0056 H 2 TYR2222222222 0.3303 32 HG1 -2.6244 1.1841 -1.2668 H 1 ARG1111111111 0.1589 33 HG2 -3.1953 -0.4930 -1.1312 H 1 ARG1111111111 0.1487 34 HD1 -4.6704 1.9595 0.0417 H 1 ARG1111111111 0.1270 35 HD2 -5.0365 1.2132 -1.5491 H 1 ARG1111111111 0.1290 36 HD1 3.7181 1.1018 -1.8537 H 2 TYR2222222222 0.1495 37 HD2 4.3373 -2.0643 1.0025 H 2 TYR2222222222 0.1574 38 HE1 5.7063 2.2903 -0.9807 H 2 TYR2222222222 0.1619 39 HE2 6.3646 -0.8814 1.8693 H 2 TYR2222222222 0.1753 40 HH 7.4600 2.1977 0.5675 H 2 TYR2222222222 0.3282 41 HH11 -6.8806 -1.6384 1.3415 H 1 ARG1111111111 0.2995 42 HH12 -8.3508 -1.1018 0.7473 H 1 ARG1111111111 0.2830 43 HH21 -8.4592 1.2933 0.2047 H 1 ARG1111111111 0.2897 44 HH22 -7.1335 1.9621 -0.5508 H 1 ARG1111111111 0.2883 @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