REMARK Name = BDB041869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.434 -0.599 -1.652 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.347 -0.407 -0.419 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.339 0.754 -0.703 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.556 0.591 -0.564 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.774 1.990 -1.092 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.504 1.915 -1.694 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.665 2.930 -2.152 0.00 0.00 -0.218 N ATOM 8 N LIG 1 0.225 2.437 -3.063 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.156 1.113 -2.910 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.885 0.730 -2.047 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.775 -2.193 -0.246 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.674 -1.337 -0.406 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.243 -1.516 -1.457 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.029 -2.575 -2.354 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.067 -3.428 -2.207 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.968 -3.233 -1.161 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.759 -1.947 0.869 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.730 0.321 0.865 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.748 -0.982 0.442 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.428 -1.281 -0.244 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.987 0.773 1.728 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.936 1.189 -1.090 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.773 1.183 0.245 0.00 0.00 +0.027 C BRANCH 23 24 ATOM 24 C LIG 1 5.509 2.079 1.199 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 N LIG 1 6.430 1.327 2.039 0.00 0.00 -0.332 N ATOM 26 C LIG 1 6.137 0.788 3.262 0.00 0.00 +0.199 A ATOM 27 N LIG 1 7.175 0.155 3.764 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 8.176 0.300 2.834 0.00 0.00 +0.130 A ATOM 29 C LIG 1 7.734 1.029 1.753 0.00 0.00 +0.107 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 30 ATOM 30 C LIG 1 -0.551 4.283 -1.735 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -0.944 4.670 -0.449 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -0.809 6.003 -0.050 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -0.275 6.947 -0.927 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.145 6.559 -2.199 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.019 5.228 -2.600 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -3.139 -1.603 -0.108 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -4.045 -1.669 -0.552 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.772 -2.483 0.883 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -1.719 -2.400 1.507 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.722 -3.589 1.180 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.199 -4.790 1.678 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -4.042 -5.870 1.984 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -5.423 -5.725 1.786 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -5.950 -4.524 1.307 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -5.107 -3.453 1.010 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -3.454 -7.161 2.503 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -2.655 -7.772 1.583 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.685 -6.981 3.612 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.395 -8.083 2.848 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 -3.710 3.099 -1.326 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -4.336 3.642 -0.046 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11