REMARK Name = BDB045934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.171 -3.309 0.627 0.00 0.00 -0.282 N ATOM 2 H LIG 1 -3.542 -2.948 1.497 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -4.046 -4.023 -0.172 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -3.779 -4.669 -1.175 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -5.458 -3.992 0.290 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -6.054 -2.794 0.709 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -7.396 -2.777 1.121 0.00 0.00 -0.029 A ATOM 8 C LIG 1 -8.123 -3.978 1.110 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -7.532 -5.167 0.679 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -6.203 -5.174 0.259 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 -8.060 -1.482 1.528 0.00 0.00 +0.146 C BRANCH 11 12 ATOM 12 N LIG 1 -8.964 -0.958 0.518 0.00 0.00 -0.257 N ATOM 13 C LIG 1 -8.553 -0.615 -0.822 0.00 0.00 +0.121 C ATOM 14 C LIG 1 -9.881 -0.258 -1.465 0.00 0.00 +0.256 C ATOM 15 O LIG 1 -10.846 -1.012 -0.719 0.00 0.00 -0.448 OA ATOM 16 C LIG 1 -10.294 -1.325 0.494 0.00 0.00 +0.404 C ATOM 17 O LIG 1 -10.907 -1.881 1.391 0.00 0.00 -0.226 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.446 0.438 -0.974 0.00 0.00 +0.061 C BRANCH 18 19 ATOM 19 C LIG 1 -7.818 1.869 -0.655 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -8.164 2.262 0.644 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -8.505 3.588 0.918 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.499 4.537 -0.101 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.150 4.162 -1.395 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.811 2.837 -1.671 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 3 5 BRANCH 1 28 ATOM 25 C LIG 1 0.953 -2.583 0.125 0.00 0.00 +0.037 A ATOM 26 C LIG 1 0.266 -3.296 -0.859 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -1.104 -3.547 -0.718 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -1.792 -3.106 0.416 0.00 0.00 +0.034 A ATOM 29 C LIG 1 -1.089 -2.411 1.411 0.00 0.00 +0.024 A ATOM 30 C LIG 1 0.280 -2.158 1.274 0.00 0.00 +0.015 A BRANCH 25 33 ATOM 31 N LIG 1 2.948 -1.130 0.268 0.00 0.00 -0.311 N ATOM 32 H LIG 1 3.945 -1.147 0.078 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 2.406 -2.358 -0.035 0.00 0.00 +0.244 C ATOM 34 O LIG 1 3.130 -3.271 -0.419 0.00 0.00 -0.270 OA BRANCH 31 35 ATOM 35 C LIG 1 2.298 0.155 0.061 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 2.787 1.213 1.048 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 4.289 1.518 0.993 0.00 0.00 +0.002 C BRANCH 37 38 ATOM 38 C LIG 1 4.749 2.063 -0.361 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C LIG 1 6.207 2.535 -0.359 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 C LIG 1 7.210 1.397 -0.156 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 8.651 1.901 -0.272 0.00 0.00 -0.000 C BRANCH 41 42 ATOM 42 C LIG 1 9.653 0.763 -0.066 0.00 0.00 -0.000 C BRANCH 42 43 ATOM 43 C LIG 1 11.110 1.189 -0.274 0.00 0.00 -0.000 C BRANCH 43 44 ATOM 44 C LIG 1 11.597 2.208 0.761 0.00 0.00 -0.000 C BRANCH 44 46 ATOM 45 C LIG 1 13.539 3.130 -0.614 0.00 0.00 +0.004 C ATOM 46 C LIG 1 13.103 2.470 0.685 0.00 0.00 -0.003 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 25 33 ENDBRANCH 1 28 TORSDOF 18