REMARK Name = BDB030687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.773 0.464 0.256 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.067 -0.921 0.276 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.008 -1.836 0.324 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.682 -1.394 0.357 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.395 -0.022 0.340 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.449 0.907 0.289 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.425 -1.324 0.253 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.847 -1.955 1.528 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.213 -2.651 1.346 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.167 -3.780 0.389 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.490 -4.023 -0.180 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.146 -3.565 -0.660 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.803 -2.089 -0.964 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.947 0.442 0.373 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.253 1.758 0.365 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.571 1.889 0.416 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.132 0.639 0.441 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.113 -0.294 0.414 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.578 0.434 0.497 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.997 -0.875 0.322 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.329 -1.581 0.055 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.370 1.355 0.673 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.406 -1.220 0.299 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.041 -0.905 -1.054 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.504 -1.355 -1.147 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.372 -0.835 -0.080 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.504 0.640 -0.132 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.485 1.157 0.933 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.778 0.555 0.788 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.667 -0.869 0.894 0.00 0.00 +0.175 C ATOM 31 C LIG 1 10.723 -1.431 -0.180 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.925 2.688 0.241 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.897 1.316 0.189 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.765 0.781 0.147 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.986 3.452 0.408 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -9.089 5.145 0.238 0.00 0.00 +0.065 C ATOM 37 C LIG 1 -7.746 4.479 0.184 0.00 0.00 +0.039 A ATOM 38 N LIG 1 -6.908 4.686 1.223 0.00 0.00 -0.259 NA ATOM 39 C LIG 1 -5.689 4.098 1.173 0.00 0.00 +0.124 A ATOM 40 C LIG 1 -5.272 3.277 0.135 0.00 0.00 +0.067 A ATOM 41 C LIG 1 -6.129 3.083 -0.952 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -7.395 3.693 -0.911 0.00 0.00 +0.036 A BRANCH 41 43 ATOM 43 C LIG 1 -5.730 2.258 -2.140 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -6.545 2.449 -3.217 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.794 0.924 -1.875 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.472 2.506 -2.587 0.00 0.00 -0.166 F ENDBRANCH 41 43 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 10