REMARK Name = BDB011970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.150 0.319 0.216 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.798 0.235 0.944 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.881 -0.127 2.138 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.463 0.405 0.365 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.820 0.884 -0.962 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.018 1.642 -1.801 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.437 2.137 -3.043 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.744 1.917 -3.485 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -2.588 1.168 -2.672 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.365 1.871 -1.490 0.00 0.00 -0.266 N ATOM 11 C LIG 1 1.958 3.117 -1.316 0.00 0.00 +0.241 C ATOM 12 O LIG 1 3.180 3.240 -1.176 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.133 0.672 -1.442 0.00 0.00 +0.026 A ATOM 14 C LIG 1 2.131 0.658 -1.252 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 4.166 -1.157 0.341 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.810 -0.969 0.487 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.350 -1.565 1.169 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 4.901 -0.343 -0.211 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.654 -2.525 0.877 0.00 0.00 +0.137 C ATOM 20 C LIG 1 6.143 -2.457 1.204 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 4.531 -4.904 0.317 0.00 0.00 +0.101 C ATOM 22 N LIG 1 4.327 -3.541 -0.149 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.916 -3.366 -0.970 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 8 24 ATOM 24 C LIG 1 -2.201 2.434 -4.824 0.00 0.00 +0.417 C ATOM 25 F LIG 1 -3.548 2.613 -4.904 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -1.647 3.639 -5.136 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -1.870 1.593 -5.842 0.00 0.00 -0.166 F ENDBRANCH 8 24 BRANCH 4 28 ATOM 28 C LIG 1 -1.574 0.345 1.343 0.00 0.00 +0.150 C BRANCH 28 29 ATOM 29 C LIG 1 -2.474 -0.893 1.440 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -3.776 -0.693 2.046 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.633 -1.812 2.162 0.00 0.00 +0.071 A ATOM 32 C LIG 1 -5.895 -1.671 2.723 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.357 -0.448 3.207 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.537 0.664 3.126 0.00 0.00 +0.001 A ATOM 35 N LIG 1 -4.281 -3.034 1.772 0.00 0.00 -0.255 NA ATOM 36 C LIG 1 -3.039 -3.199 1.270 0.00 0.00 +0.115 A ATOM 37 C LIG 1 -4.266 0.543 2.557 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -2.079 -2.201 1.056 0.00 0.00 -0.021 A BRANCH 38 39 ATOM 39 C LIG 1 -0.713 -2.601 0.524 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -0.390 -2.483 -0.949 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -0.523 -3.838 -0.338 0.00 0.00 +0.009 C ENDBRANCH 38 39 ENDBRANCH 28 29 ENDBRANCH 4 28 BRANCH 11 42 ATOM 42 C LIG 1 1.107 4.356 -1.270 0.00 0.00 +0.261 C BRANCH 42 43 ATOM 43 S LIG 1 0.243 4.444 0.278 0.00 0.00 -0.025 S ATOM 44 O LIG 1 -1.114 3.970 0.073 0.00 0.00 -0.174 OA ATOM 45 O LIG 1 1.064 3.880 1.331 0.00 0.00 -0.174 OA ATOM 46 C LIG 1 0.143 6.193 0.572 0.00 0.00 +0.194 C ENDBRANCH 42 43 ENDBRANCH 11 42 TORSDOF 9