REMARK Name = BDB064580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.193 -0.197 0.223 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.597 -0.047 -1.010 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.542 -0.982 -1.407 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.464 -0.885 -2.937 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.819 -0.303 -3.321 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.098 0.670 -2.176 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.791 -1.050 1.023 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.811 -0.598 -0.783 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.755 -1.599 -0.835 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.466 -2.556 -1.032 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.068 0.523 -0.346 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.065 -1.438 -0.203 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.605 -2.853 0.069 0.00 0.00 +0.231 C ATOM 14 O LIG 1 3.094 -3.866 -0.407 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.699 -2.948 0.876 0.00 0.00 -0.328 N ATOM 16 H LIG 1 5.074 -2.157 1.386 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 5.032 -3.873 1.114 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.019 -0.636 -1.104 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 5.157 0.016 -0.351 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.902 1.081 0.526 0.00 0.00 +0.005 A ATOM 21 C LIG 1 5.945 1.682 1.233 0.00 0.00 +0.015 A ATOM 22 C LIG 1 7.249 1.223 1.062 0.00 0.00 +0.018 A ATOM 23 BR LIG 1 8.662 2.034 2.021 0.00 0.00 -0.050 Br ATOM 24 C LIG 1 7.519 0.172 0.189 0.00 0.00 +0.015 A ATOM 25 C LIG 1 6.476 -0.428 -0.518 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -2.777 -1.363 -3.365 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.534 -1.136 -2.781 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.432 0.666 0.564 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -6.048 -2.060 0.277 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -5.114 -0.971 -0.174 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -4.497 -0.298 0.863 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -4.360 -0.844 1.706 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -4.907 -0.734 -1.362 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -3.181 1.685 1.719 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.463 2.515 1.946 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -2.796 1.025 3.056 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -2.054 2.656 1.310 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 9