REMARK Name = BDB030833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.153 0.019 4.868 0.00 0.00 +0.152 C ATOM 2 N LIG 1 1.902 0.252 3.643 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.214 0.604 2.444 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.944 0.829 1.266 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.252 1.176 0.087 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.146 1.282 0.040 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.846 1.077 1.226 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.417 0.710 1.274 0.00 0.00 +0.085 A ATOM 9 N LIG 1 4.100 0.975 0.076 0.00 0.00 -0.332 N ATOM 10 H LIG 1 4.768 1.730 0.269 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 4.888 -0.121 -0.548 0.00 0.00 +0.146 C ATOM 12 C LIG 1 6.166 -0.495 0.247 0.00 0.00 +0.300 C ATOM 13 C LIG 1 5.915 -0.841 1.712 0.00 0.00 +0.306 C ATOM 14 O LIG 1 5.425 0.266 2.479 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 7.070 0.524 0.180 0.00 0.00 -0.200 F ATOM 16 F LIG 1 6.765 -1.569 -0.347 0.00 0.00 -0.200 F ATOM 17 C LIG 1 4.041 0.367 2.416 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.181 0.736 2.410 0.00 0.00 +0.028 A ATOM 19 C LIG 1 3.283 0.113 3.684 0.00 0.00 +0.295 A ATOM 20 O LIG 1 3.902 -0.226 4.693 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 5.241 0.225 -1.986 0.00 0.00 +0.015 C ATOM 22 C LIG 1 5.720 1.595 -2.408 0.00 0.00 +0.006 C ATOM 23 C LIG 1 4.375 1.098 -2.864 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 -0.764 1.666 -1.165 0.00 0.00 -0.297 N ATOM 25 H LIG 1 -0.123 1.696 -1.952 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.088 1.434 -1.615 0.00 0.00 +0.164 A ATOM 27 C LIG 1 -2.491 2.037 -2.793 0.00 0.00 +0.181 A ATOM 28 F LIG 1 -1.657 2.788 -3.526 0.00 0.00 -0.200 F ATOM 29 C LIG 1 -3.781 1.815 -3.193 0.00 0.00 +0.156 A ATOM 30 N LIG 1 -4.646 1.052 -2.498 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 -4.199 0.502 -1.357 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -2.946 0.677 -0.901 0.00 0.00 -0.196 NA BRANCH 31 33 ATOM 33 N LIG 1 -5.065 -0.262 -0.611 0.00 0.00 -0.289 N ATOM 34 C LIG 1 -6.189 -0.930 -1.277 0.00 0.00 +0.102 C ATOM 35 C LIG 1 -5.642 -2.078 -2.169 0.00 0.00 +0.182 C ATOM 36 O LIG 1 -4.911 -3.059 -1.402 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 -3.921 -2.441 -0.550 0.00 0.00 +0.182 C ATOM 38 C LIG 1 -6.924 -1.518 -0.055 0.00 0.00 +0.027 C ATOM 39 C LIG 1 -5.815 -1.753 0.988 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -4.521 -1.283 0.293 0.00 0.00 +0.102 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4