REMARK Name = BDB049316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.065 -1.105 0.181 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.685 0.243 0.297 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.146 -0.078 -0.169 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.439 0.725 -1.444 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.525 1.570 -1.229 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.013 2.425 -2.194 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.366 2.421 -3.429 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.268 1.580 -3.673 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.926 3.464 -4.680 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.003 1.408 0.058 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.779 1.909 0.464 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.794 0.724 -2.674 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.272 0.465 0.764 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.501 0.160 1.923 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.189 -1.638 -0.342 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.139 -2.121 -1.472 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.478 -3.606 -1.366 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.239 -3.914 -0.077 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.905 -2.948 1.059 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.463 -2.455 0.962 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.786 -1.894 -0.737 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.526 -2.880 -0.728 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.536 0.996 1.611 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.528 2.402 1.583 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.644 3.028 0.400 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.398 3.155 2.750 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.380 4.875 2.688 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.278 2.513 3.978 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.299 1.120 4.032 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.430 0.367 2.860 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.300 -0.103 0.327 0.00 0.00 -0.284 N ATOM 32 H LIG 1 1.903 0.302 1.165 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.500 -0.976 -0.397 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.875 -1.647 -1.356 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 6.266 1.135 -0.355 0.00 0.00 +0.105 A ATOM 36 C LIG 1 5.567 1.566 0.772 0.00 0.00 +0.030 A ATOM 37 C LIG 1 4.251 1.135 0.969 0.00 0.00 +0.025 A ATOM 38 C LIG 1 3.630 0.278 0.048 0.00 0.00 +0.034 A ATOM 39 C LIG 1 4.341 -0.132 -1.083 0.00 0.00 +0.025 A ATOM 40 C LIG 1 5.656 0.298 -1.290 0.00 0.00 +0.030 A BRANCH 35 41 ATOM 41 S LIG 1 7.934 1.670 -0.629 0.00 0.00 +0.056 S ATOM 42 O LIG 1 8.260 2.676 0.355 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 8.120 1.874 -2.045 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 N LIG 1 8.807 0.303 -0.176 0.00 0.00 -0.204 NA ATOM 45 H LIG 1 9.374 0.529 0.642 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 8.224 -0.519 -0.023 0.00 0.00 +0.144 HD ENDBRANCH 41 44 ENDBRANCH 35 41 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 5