REMARK Name = BDB030523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 1.131 1.173 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.841 0.794 0.735 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.006 0.075 -0.388 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.931 1.239 1.478 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.754 1.982 2.589 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.488 2.247 2.939 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.618 1.849 2.295 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.552 0.635 0.460 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.374 0.750 -0.537 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.838 1.204 0.861 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.381 -0.654 -0.716 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 6.523 0.325 0.367 0.00 0.00 +0.116 C ATOM 13 C LIG 1 5.307 1.277 0.352 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.974 0.556 0.053 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.113 -0.942 0.349 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.252 -1.567 -0.474 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 5.504 2.274 -0.658 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 5.778 1.786 -1.461 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.645 -1.371 -0.970 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.483 -3.528 -2.128 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.329 -4.051 -2.981 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.180 -3.945 -1.260 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.572 -2.170 -2.274 0.00 0.00 +0.225 C ATOM 24 O LIG 1 7.587 -1.668 -3.393 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.269 0.949 1.051 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -4.347 1.805 1.525 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -5.579 1.864 0.587 0.00 0.00 +0.059 C ATOM 28 C LIG 1 -5.666 3.370 0.917 0.00 0.00 +0.170 C ATOM 29 F LIG 1 -6.066 4.179 -0.088 0.00 0.00 -0.245 F ATOM 30 C LIG 1 -4.147 3.307 1.179 0.00 0.00 +0.059 C ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 -3.505 -0.506 1.219 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 -4.439 -1.065 0.166 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -5.605 -1.748 0.537 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.457 -2.279 -0.434 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -6.161 -2.139 -1.797 0.00 0.00 +0.017 A ATOM 36 C LIG 1 -4.987 -1.470 -2.168 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -4.135 -0.941 -1.197 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 -7.062 -2.739 -2.844 0.00 0.00 +0.372 C ATOM 39 F LIG 1 -7.086 -2.025 -4.004 0.00 0.00 -0.204 F ATOM 40 F LIG 1 -8.362 -2.833 -2.442 0.00 0.00 -0.204 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 4 25 TORSDOF 11