REMARK Name = BDB037653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -1.468 -1.732 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.357 -1.121 -0.857 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.097 0.152 -0.661 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -3.555 -0.167 -0.278 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.722 -1.370 0.690 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.877 -2.483 0.523 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.656 -1.371 1.504 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.708 -2.297 -0.225 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.643 -3.161 -0.474 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.029 -2.762 -1.592 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.274 0.943 0.353 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.567 2.079 -0.089 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.208 2.835 0.793 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.281 2.465 2.127 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.018 3.192 2.978 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.406 1.353 2.594 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.181 0.594 1.713 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.078 -4.192 0.327 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.750 -5.152 -0.274 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.348 -6.146 0.502 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.144 -6.174 1.881 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.351 -5.200 2.489 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.255 -4.206 1.717 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.309 0.975 0.247 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.905 0.772 1.044 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.597 2.060 -0.547 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.175 2.173 -1.693 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.488 3.102 0.035 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.183 3.949 -0.843 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.024 4.958 -0.348 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.162 5.104 1.042 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.459 4.274 1.919 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.618 3.279 1.419 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.785 5.866 -1.285 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.360 5.799 -2.576 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.693 7.179 -0.931 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.117 5.580 -1.314 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -3.398 -3.772 0.987 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -4.539 -4.272 0.105 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 0.408 -0.609 -2.727 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 2.723 0.192 -2.926 0.00 0.00 +0.241 C ATOM 42 N LIG 1 1.827 -0.757 -2.523 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.142 -1.629 -2.114 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.415 1.261 -3.440 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.614 -1.347 -3.135 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.143 -0.173 -2.672 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 4.987 0.876 -2.000 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 4.699 0.975 -0.556 0.00 0.00 -0.297 NA ATOM 49 C LIG 1 5.383 -0.103 0.203 0.00 0.00 +0.095 C ATOM 50 C LIG 1 6.408 0.892 0.656 0.00 0.00 +0.022 C ATOM 51 C LIG 1 7.851 0.772 0.216 0.00 0.00 +0.123 C ATOM 52 C LIG 1 8.224 1.363 1.607 0.00 0.00 +0.032 C ATOM 53 C LIG 1 6.808 0.977 2.106 0.00 0.00 +0.014 C ATOM 54 C LIG 1 5.574 2.002 0.070 0.00 0.00 +0.095 C BRANCH 51 55 ATOM 55 O LIG 1 8.363 -0.550 -0.055 0.00 0.00 -0.391 OA ATOM 56 H LIG 1 8.214 -1.065 0.758 0.00 0.00 +0.210 HD ENDBRANCH 51 55 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12