REMARK Name = BDB022645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.223 0.883 0.248 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.299 0.438 1.004 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.530 0.454 0.151 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.047 -0.297 1.214 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.327 -0.763 1.190 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.493 -1.464 2.368 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.228 -1.358 3.011 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.123 -0.485 0.127 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.606 0.223 -0.843 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.333 -0.655 2.306 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.308 0.695 -0.864 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.725 -2.171 2.844 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.245 -1.579 4.155 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.490 -3.676 2.991 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.336 0.552 -1.949 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.761 0.920 -2.695 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.598 -0.081 -2.304 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.877 0.095 -3.804 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.811 1.270 -4.042 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.082 1.084 -3.423 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.057 0.383 -2.179 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.730 0.506 -1.451 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.549 1.243 -0.915 0.00 0.00 +0.139 C BRANCH 23 29 ATOM 24 C LIG 1 4.288 1.472 -0.171 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.353 2.760 0.376 0.00 0.00 +0.145 A ATOM 26 F LIG 1 5.536 3.241 0.789 0.00 0.00 -0.204 F ATOM 27 C LIG 1 3.221 3.556 0.506 0.00 0.00 +0.040 A ATOM 28 C LIG 1 1.988 3.065 0.083 0.00 0.00 +0.008 A ATOM 29 C LIG 1 1.892 1.780 -0.476 0.00 0.00 -0.028 A ATOM 30 C LIG 1 3.049 0.987 -0.592 0.00 0.00 +0.031 A BRANCH 24 32 ATOM 31 C LIG 1 5.713 -0.525 -0.744 0.00 0.00 +0.238 C ATOM 32 N LIG 1 5.497 0.750 -0.249 0.00 0.00 -0.282 N ATOM 33 H LIG 1 6.319 1.235 0.107 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 4.834 -1.245 -1.224 0.00 0.00 -0.273 OA BRANCH 31 37 ATOM 35 C LIG 1 8.867 -0.203 1.163 0.00 0.00 +0.239 C ATOM 36 N LIG 1 8.149 -0.043 0.005 0.00 0.00 -0.286 N ATOM 37 C LIG 1 7.209 -0.982 -0.642 0.00 0.00 +0.164 C ATOM 38 C LIG 1 8.072 -0.820 -1.907 0.00 0.00 +0.051 C ATOM 39 C LIG 1 8.717 0.409 -1.266 0.00 0.00 +0.111 C ATOM 40 O LIG 1 9.978 0.288 1.342 0.00 0.00 -0.271 OA BRANCH 35 42 ATOM 41 C LIG 1 7.000 -0.987 2.629 0.00 0.00 +0.013 C ATOM 42 C LIG 1 8.275 -1.052 2.227 0.00 0.00 +0.060 C ENDBRANCH 35 42 ENDBRANCH 31 37 ENDBRANCH 24 32 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 9