REMARK Name = BDB064579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.134 -0.831 1.186 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.859 -0.207 2.410 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.438 -0.036 2.740 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.054 -1.368 3.381 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.279 -1.665 4.245 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.433 -0.897 3.570 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.348 -2.046 1.103 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.498 0.550 1.667 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.309 -0.349 1.004 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.612 -1.156 1.536 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.438 1.738 1.353 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.325 0.151 0.070 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.559 0.488 0.930 0.00 0.00 +0.231 C ATOM 14 O LIG 1 3.810 -0.085 1.990 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.410 1.427 0.429 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.163 2.006 -0.365 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 5.190 1.714 1.005 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.685 -0.923 -0.968 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.547 -0.418 -2.103 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.007 0.430 -3.081 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.804 0.906 -4.124 0.00 0.00 +0.020 A ATOM 22 C LIG 1 5.145 0.537 -4.194 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 6.128 1.126 -5.477 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 5.696 -0.305 -3.231 0.00 0.00 +0.020 A ATOM 25 C LIG 1 4.899 -0.782 -2.188 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 -1.058 -1.156 5.559 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.381 -1.714 5.981 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -2.254 0.101 -0.055 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -1.241 -1.889 -3.143 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -1.215 -0.755 -2.154 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -2.207 -0.812 -1.209 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -2.676 -1.701 -1.067 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -0.369 0.132 -2.211 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -3.543 0.983 -0.078 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.821 0.137 0.069 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -3.516 2.038 1.046 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -3.618 1.751 -1.418 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 9