REMARK Name = BDB022620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.664 -0.729 0.433 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.308 -1.510 -0.119 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.023 -0.533 0.303 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.770 -1.541 -0.318 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.118 -1.418 -0.484 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.521 -2.570 -1.130 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.316 -3.305 -1.306 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.752 -0.306 -0.034 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.019 0.614 0.536 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.239 -2.679 -0.820 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.653 0.529 0.717 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.912 -2.944 -1.545 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.417 -4.165 -0.773 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.010 -3.186 -3.053 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.574 1.763 1.021 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.939 2.261 1.632 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.989 1.897 1.323 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.347 3.381 1.420 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.790 3.540 1.872 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.004 2.871 3.114 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.772 1.466 3.019 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.328 1.186 2.634 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.248 0.380 0.586 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.927 -0.490 0.035 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.631 -0.015 -0.176 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.645 -0.143 0.818 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.971 -0.773 2.027 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.260 -1.254 2.243 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.232 -1.109 1.253 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.948 0.209 -2.157 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.971 -0.376 -0.901 0.00 0.00 -0.284 N ATOM 32 H LIG 1 5.874 -0.738 -0.612 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 3.949 0.693 -2.693 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.220 0.667 -1.139 0.00 0.00 +0.240 C ATOM 35 N LIG 1 7.517 -0.106 -2.024 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.348 0.210 -2.860 0.00 0.00 +0.164 C ATOM 37 C LIG 1 6.722 -1.045 -3.673 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.083 -1.052 -2.974 0.00 0.00 +0.111 C ATOM 39 O LIG 1 9.351 0.402 -0.753 0.00 0.00 -0.271 OA BRANCH 34 42 ATOM 40 C LIG 1 6.498 3.322 1.093 0.00 0.00 +0.039 C ATOM 41 C LIG 1 7.243 2.086 0.663 0.00 0.00 -0.071 C ATOM 42 C LIG 1 7.484 1.854 -0.640 0.00 0.00 +0.066 C ATOM 43 C LIG 1 7.653 1.182 1.792 0.00 0.00 +0.039 C ENDBRANCH 34 42 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9