REMARK Name = BDB007396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.213 -0.049 0.410 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.649 1.233 -0.260 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -0.866 0.936 -0.446 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -1.849 2.086 -0.334 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.421 2.337 -1.584 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.357 3.329 -1.804 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.742 4.095 -0.703 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.200 3.840 0.567 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -3.587 4.563 1.629 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -4.906 5.347 -0.917 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.943 1.432 -2.512 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -2.232 1.367 -3.479 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.258 2.827 0.764 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.063 0.529 -1.937 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.527 -0.394 -2.526 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.134 -0.231 0.517 0.00 0.00 +0.075 C ATOM 17 N LIG 1 0.103 -1.030 0.513 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.140 -1.610 -0.340 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 1.011 2.511 0.486 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.400 3.642 -0.255 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.727 4.837 0.388 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.204 6.202 -0.543 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.672 4.930 1.774 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.282 3.822 2.523 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.953 2.623 1.885 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 2.295 -1.685 -1.042 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.379 -0.637 -0.408 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.531 0.121 -0.365 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.561 0.946 0.223 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.738 -0.255 -1.076 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.692 -1.079 -0.216 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.276 -2.539 0.005 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.254 -3.142 0.871 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.225 -2.672 1.721 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.176 -3.382 -1.280 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.294 -3.178 -2.145 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.005 -2.583 -2.857 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -2.378 -1.078 0.208 0.00 0.00 +0.025 C BRANCH 38 39 ATOM 39 C LIG 1 -2.640 -2.140 1.283 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -3.930 -2.879 1.021 0.00 0.00 -0.047 A ATOM 41 C LIG 1 -3.950 -3.984 0.160 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -5.145 -4.656 -0.100 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.330 -4.229 0.496 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.322 -3.127 1.350 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.128 -2.453 1.611 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 11