REMARK Name = BDB047448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.060 2.733 -0.189 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.404 1.387 -0.331 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -1.402 0.386 -0.310 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.412 -1.027 -0.444 0.00 0.00 +0.168 A ATOM 5 C LIG 1 -0.112 -1.503 -0.404 0.00 0.00 +0.175 A ATOM 6 N LIG 1 0.716 -0.402 -0.195 0.00 0.00 -0.300 N ATOM 7 C LIG 1 -0.066 0.760 -0.145 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.290 2.121 -0.044 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.722 3.086 -0.054 0.00 0.00 +0.048 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.140 -0.421 -0.107 0.00 0.00 +0.048 A ATOM 11 C LIG 1 2.895 -1.178 -1.005 0.00 0.00 +0.026 A ATOM 12 C LIG 1 4.294 -1.180 -0.922 0.00 0.00 +0.006 A ATOM 13 C LIG 1 4.973 -0.433 0.055 0.00 0.00 -0.042 A ATOM 14 C LIG 1 4.189 0.319 0.951 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.792 0.329 0.874 0.00 0.00 +0.026 A BRANCH 13 16 ATOM 16 C LIG 1 6.507 -0.421 0.174 0.00 0.00 -0.013 C ATOM 17 C LIG 1 7.224 -1.287 -0.887 0.00 0.00 +0.015 C ATOM 18 C LIG 1 7.029 1.024 0.011 0.00 0.00 +0.015 C ATOM 19 C LIG 1 6.924 -0.958 1.560 0.00 0.00 +0.015 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 5 20 ATOM 20 C LIG 1 0.315 -2.874 -0.432 0.00 0.00 +0.358 C ATOM 21 O LIG 1 1.236 -3.395 0.177 0.00 0.00 -0.243 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.438 -3.619 -1.267 0.00 0.00 -0.476 OA ATOM 23 H LIG 1 -0.061 -4.516 -1.173 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 5 20 BRANCH 1 24 ATOM 24 O LIG 1 -2.933 3.787 -0.184 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 -5.096 4.784 -0.218 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -4.322 3.480 -0.284 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 4 27 ATOM 27 O LIG 1 -2.473 -1.854 -0.608 0.00 0.00 -0.453 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.642 -1.667 0.087 0.00 0.00 +0.129 A ATOM 29 C LIG 1 -4.833 -1.844 -0.618 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -6.070 -1.689 0.027 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -6.085 -1.383 1.398 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.891 -1.229 2.105 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.669 -1.378 1.452 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 C LIG 1 -7.356 -1.890 -0.734 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -7.732 -3.197 -0.781 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.278 -1.474 -2.028 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.409 -1.216 -0.192 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 9