REMARK Name = BDB042988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 -0.167 0.591 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.207 -0.125 1.012 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.893 -1.257 1.300 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -3.266 -2.444 1.165 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.984 -2.445 0.749 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.247 -1.360 0.461 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 3.258 0.287 0.329 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.071 -0.482 0.681 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.214 0.809 0.635 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.112 0.823 -0.429 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.153 1.020 0.305 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.811 1.766 1.526 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.549 1.214 1.953 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.523 1.545 0.243 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.378 0.272 1.290 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 4.175 0.786 2.764 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.561 -0.198 3.764 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.519 1.273 3.342 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.062 -1.121 1.244 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 5.434 -1.633 -0.154 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 6.080 -2.908 0.009 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 6.594 -3.024 -0.818 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 6.393 -0.700 -0.929 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 6.938 -1.366 -2.146 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 5.913 -1.428 -3.197 0.00 0.00 +0.105 C BRANCH 24 27 ATOM 26 C LIG 1 8.904 -1.380 -3.700 0.00 0.00 +0.020 C ATOM 27 C LIG 1 8.133 -0.635 -2.615 0.00 0.00 +0.081 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.839 1.111 1.098 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.084 1.128 1.676 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -6.218 1.379 0.895 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -7.479 1.498 1.486 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.591 1.339 2.862 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -8.794 1.436 3.440 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.473 1.087 3.654 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.211 0.994 3.063 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -6.096 1.578 -0.557 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -6.130 0.460 -1.404 0.00 0.00 -0.295 N ATOM 38 O LIG 1 -5.971 2.738 -0.943 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.972 0.730 -2.850 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.274 1.225 -3.488 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.390 -0.436 -3.651 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -6.490 -0.890 -0.935 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -7.950 -1.239 -1.171 0.00 0.00 +0.024 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14