REMARK Name = BDB010220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.337 -1.068 -0.294 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.118 -0.787 0.325 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.244 -1.465 1.479 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.452 -1.057 1.954 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.905 -0.199 1.071 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.495 -2.419 2.060 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.621 -2.660 1.390 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.956 0.052 0.092 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.068 -2.055 0.264 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.517 -3.704 1.939 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.695 -3.938 1.337 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.063 -3.472 0.526 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.299 -4.913 2.026 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.392 -5.395 1.777 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 3.480 -5.283 3.064 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 2.312 -4.457 2.970 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 -3.129 0.398 1.098 0.00 0.00 -0.291 N ATOM 18 C LIG 1 -4.146 -0.005 0.075 0.00 0.00 +0.142 C ATOM 19 C LIG 1 -5.537 -0.239 0.695 0.00 0.00 +0.030 C ATOM 20 C LIG 1 -6.000 0.958 1.524 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -4.872 1.581 2.344 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -3.659 0.663 2.444 0.00 0.00 +0.108 C BRANCH 18 23 ATOM 23 C LIG 1 -3.786 -1.118 -0.897 0.00 0.00 +0.130 A ATOM 24 N LIG 1 -3.625 -2.453 -0.587 0.00 0.00 -0.336 N ATOM 25 C LIG 1 -3.764 -3.112 0.690 0.00 0.00 +0.150 C ATOM 26 C LIG 1 -3.272 -3.108 -1.738 0.00 0.00 +0.106 A ATOM 27 C LIG 1 -3.217 -2.140 -2.707 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -3.523 -0.916 -2.181 0.00 0.00 -0.239 NA ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 29 ATOM 29 N LIG 1 1.782 -0.404 -1.416 0.00 0.00 -0.324 N ATOM 30 H LIG 1 1.449 0.550 -1.466 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 3.434 -2.018 -2.374 0.00 0.00 +0.028 C ATOM 32 C LIG 1 3.093 -0.567 -2.042 0.00 0.00 +0.072 C BRANCH 32 33 ATOM 33 C LIG 1 4.261 0.127 -1.336 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.103 1.622 -0.935 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.131 1.347 0.183 0.00 0.00 +0.001 C ATOM 36 C LIG 1 4.652 -0.121 0.152 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 -1.097 1.005 -1.001 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 -0.248 2.250 -0.841 0.00 0.00 -0.028 A ATOM 39 C LIG 1 0.264 2.874 -1.990 0.00 0.00 +0.006 A ATOM 40 C LIG 1 1.034 4.035 -1.889 0.00 0.00 +0.013 A ATOM 41 C LIG 1 1.293 4.612 -0.638 0.00 0.00 +0.055 A ATOM 42 C LIG 1 0.762 4.006 0.508 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -0.011 2.845 0.406 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 2.148 5.852 -0.539 0.00 0.00 +0.417 C ATOM 45 F LIG 1 3.467 5.586 -0.752 0.00 0.00 -0.166 F ATOM 46 F LIG 1 2.080 6.465 0.676 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.806 6.801 -1.456 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 9