REMARK Name = BDB011473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.211 -0.900 0.426 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.434 -2.118 1.351 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -2.616 -2.968 0.825 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.102 -3.931 1.900 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -3.539 -3.285 3.098 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.155 -1.916 3.225 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.705 -1.691 2.820 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.270 -2.973 1.449 0.00 0.00 -0.478 OA ATOM 9 C LIG 1 0.446 -3.185 0.302 0.00 0.00 +0.178 A ATOM 10 C LIG 1 1.287 -2.202 -0.239 0.00 0.00 +0.081 A ATOM 11 C LIG 1 2.164 -2.575 -1.274 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.180 -3.881 -1.775 0.00 0.00 +0.005 A ATOM 13 C LIG 1 1.333 -4.842 -1.234 0.00 0.00 +0.042 A ATOM 14 N LIG 1 1.288 -0.861 0.259 0.00 0.00 -0.262 N ATOM 15 C LIG 1 0.487 -4.492 -0.190 0.00 0.00 +0.167 A ATOM 16 F LIG 1 -0.290 -5.437 0.358 0.00 0.00 -0.202 F ATOM 17 C LIG 1 0.140 -0.221 0.727 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.172 0.865 1.318 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -3.066 0.459 -0.529 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -2.275 0.105 0.541 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -2.125 0.869 1.204 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -3.119 -0.198 -1.564 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.929 1.719 -0.277 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -4.176 2.441 -1.603 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 -4.134 3.591 1.282 0.00 0.00 +0.101 C ATOM 26 N LIG 1 -3.248 2.576 0.723 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 -2.450 3.041 0.286 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 14 28 ATOM 28 C LIG 1 2.565 -0.156 0.387 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 2.932 0.945 -0.610 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.096 1.744 -0.317 0.00 0.00 -0.010 A ATOM 31 C LIG 1 4.465 2.790 -1.203 0.00 0.00 -0.016 A ATOM 32 C LIG 1 5.592 3.590 -0.943 0.00 0.00 +0.023 A ATOM 33 C LIG 1 6.375 3.368 0.183 0.00 0.00 +0.018 A ATOM 34 C LIG 1 6.050 2.351 1.066 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 7.888 4.450 0.510 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 3.709 3.025 -2.353 0.00 0.00 +0.012 A ATOM 37 C LIG 1 2.601 2.237 -2.650 0.00 0.00 +0.046 A ATOM 38 C LIG 1 4.927 1.554 0.818 0.00 0.00 +0.010 A ATOM 39 C LIG 1 2.203 1.211 -1.789 0.00 0.00 +0.125 A BRANCH 39 40 ATOM 40 O LIG 1 1.157 0.392 -2.128 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 0.013 1.059 -2.658 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 28 29 ENDBRANCH 14 28 TORSDOF 6