REMARK Name = BDB049651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.294 -0.419 0.544 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.422 0.405 0.671 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.249 1.704 0.245 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.305 2.051 0.281 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.478 -0.015 1.138 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.249 2.686 0.077 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -4.619 2.401 0.037 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.571 3.423 -0.146 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.127 4.741 -0.310 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -3.767 5.017 -0.283 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -3.349 6.279 -0.445 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.829 4.007 -0.094 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -7.040 3.088 -0.204 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -7.404 2.581 -1.413 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.417 2.167 0.723 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.842 4.171 0.002 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.881 -0.804 0.101 0.00 0.00 -0.295 NA ATOM 18 C LIG 1 2.392 0.553 0.368 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.971 0.551 0.926 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.016 -0.019 -0.107 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.648 -1.075 -1.009 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.842 -1.746 -0.337 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 4.049 -0.820 -0.798 0.00 0.00 +0.158 C BRANCH 23 27 ATOM 24 C LIG 1 7.861 -0.279 2.129 0.00 0.00 +0.086 C ATOM 25 C LIG 1 6.954 0.179 1.058 0.00 0.00 +0.102 A ATOM 26 O LIG 1 5.942 -0.668 0.726 0.00 0.00 -0.464 OA ATOM 27 C LIG 1 5.221 -0.066 -0.264 0.00 0.00 +0.119 A ATOM 28 C LIG 1 5.779 1.158 -0.572 0.00 0.00 +0.046 A ATOM 29 C LIG 1 6.895 1.317 0.284 0.00 0.00 +0.044 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 30 ATOM 30 C LIG 1 -1.364 -1.712 1.247 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -1.706 -2.900 0.375 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -2.782 -2.867 -0.524 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.094 -3.981 -1.305 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.344 -5.149 -1.189 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.286 -5.206 -0.285 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.974 -4.093 0.497 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 7