REMARK Name = BDB022619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.185 0.180 0.792 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.766 1.047 1.126 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.379 0.319 0.122 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.796 1.615 -0.203 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.971 1.834 -0.859 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.070 3.204 -1.003 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.893 3.701 -0.378 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.750 0.781 -1.215 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.321 -0.417 -0.897 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.115 2.737 0.127 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.146 -0.676 -0.218 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.168 3.975 -1.668 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.833 4.960 -0.705 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.666 4.702 -2.917 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -5.108 -1.465 -1.260 0.00 0.00 -0.308 N ATOM 16 H LIG 1 -6.009 -1.204 -1.643 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.962 -2.832 -0.789 0.00 0.00 +0.099 C ATOM 18 C LIG 1 -5.776 -3.761 -1.703 0.00 0.00 +0.182 C ATOM 19 O LIG 1 -7.184 -3.493 -1.672 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.717 -3.160 -0.389 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -6.833 -3.587 0.771 0.00 0.00 +0.030 C ATOM 22 C LIG 1 -5.446 -2.953 0.665 0.00 0.00 +0.027 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.794 -1.038 1.454 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 2.944 -0.753 2.169 0.00 0.00 +0.034 A ATOM 25 C LIG 1 1.732 -0.979 1.513 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.507 -0.820 2.185 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.510 -0.409 3.525 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.714 -0.180 4.185 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.924 -0.352 3.510 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.506 -1.310 0.280 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.207 -0.887 1.564 0.00 0.00 -0.284 N ATOM 32 H LIG 1 5.012 -0.660 2.151 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 3.692 -1.741 -0.534 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 6.977 0.505 1.391 0.00 0.00 +0.239 C ATOM 35 N LIG 1 6.606 0.077 0.133 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.032 -1.280 -0.029 0.00 0.00 +0.162 C ATOM 37 C LIG 1 6.319 -1.841 -1.439 0.00 0.00 +0.032 C ATOM 38 C LIG 1 7.672 -1.367 -1.962 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.741 0.163 -2.042 0.00 0.00 +0.019 C ATOM 40 C LIG 1 6.748 0.846 -1.101 0.00 0.00 +0.109 C ATOM 41 O LIG 1 6.678 -0.109 2.415 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 8.973 1.897 1.081 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.713 1.780 1.518 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9