REMARK Name = BDB021212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.115 -1.249 -2.787 0.00 0.00 +0.159 A ATOM 2 N LIG 1 0.033 -0.805 -2.070 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.500 -0.526 -0.867 0.00 0.00 +0.151 A ATOM 4 N LIG 1 1.854 -0.788 -0.782 0.00 0.00 -0.270 N ATOM 5 C LIG 1 2.606 -0.581 0.393 0.00 0.00 +0.202 A ATOM 6 N LIG 1 2.016 -0.099 1.451 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 0.667 0.176 1.378 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -0.132 -0.020 0.307 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.256 -1.244 -2.018 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.567 0.337 0.406 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.362 -0.125 1.466 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.717 0.215 1.547 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -4.309 1.017 0.563 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -3.519 1.472 -0.500 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.166 1.131 -0.581 0.00 0.00 +0.009 A BRANCH 13 16 ATOM 16 C LIG 1 -5.774 1.395 0.652 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 N LIG 1 -6.544 1.007 -0.534 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 -7.946 1.505 -0.478 0.00 0.00 +0.088 C ATOM 19 C LIG 1 -8.703 0.246 -0.273 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -7.947 -0.626 -1.302 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -9.389 -0.848 -0.999 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -6.599 -0.477 -0.694 0.00 0.00 +0.088 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 24 ATOM 23 N LIG 1 0.951 -1.968 -5.272 0.00 0.00 -0.189 NA ATOM 24 C LIG 1 1.000 -1.641 -4.158 0.00 0.00 +0.121 C ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 3.950 -0.889 0.380 0.00 0.00 -0.310 N ATOM 26 H LIG 1 4.261 -1.576 -0.297 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 4.720 -0.925 1.612 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 6.181 -1.027 1.282 0.00 0.00 +0.012 A ATOM 29 C LIG 1 6.899 0.042 0.754 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.446 1.401 0.371 0.00 0.00 +0.080 C ATOM 31 C LIG 1 7.808 2.067 0.171 0.00 0.00 +0.234 C ATOM 32 O LIG 1 8.797 1.047 -0.100 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 8.243 -0.090 0.427 0.00 0.00 +0.124 A ATOM 34 C LIG 1 8.932 -1.272 0.603 0.00 0.00 +0.049 A ATOM 35 C LIG 1 8.235 -2.356 1.138 0.00 0.00 +0.042 A ATOM 36 C LIG 1 6.879 -2.227 1.470 0.00 0.00 +0.129 A ATOM 37 F LIG 1 6.238 -3.296 1.962 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7