REMARK Name = BDB060804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.210 -0.546 -0.919 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.859 -0.819 0.146 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -2.079 -1.290 -0.669 0.00 0.00 +0.134 C ATOM 4 C LIG 1 -3.244 -0.347 -0.817 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -4.347 -0.861 -0.132 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.556 -0.202 -0.066 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -5.656 1.020 -0.734 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.566 1.535 -1.458 0.00 0.00 +0.000 A ATOM 9 N LIG 1 -4.046 -2.106 0.400 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.697 -2.712 0.878 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.352 0.845 -1.514 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.753 -2.492 0.074 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.247 -3.579 0.307 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -1.567 -1.717 -1.994 0.00 0.00 -0.288 NA ATOM 15 H LIG 1 -1.885 -2.664 -2.216 0.00 0.00 +0.124 HD ATOM 16 C LIG 1 -0.073 -1.681 -1.925 0.00 0.00 +0.168 C ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 4.259 -0.353 0.665 0.00 0.00 +0.161 A ATOM 18 C LIG 1 3.693 0.722 -0.031 0.00 0.00 +0.162 A ATOM 19 C LIG 1 2.386 0.657 -0.524 0.00 0.00 +0.053 A ATOM 20 C LIG 1 1.622 -0.507 -0.370 0.00 0.00 -0.038 A ATOM 21 C LIG 1 2.203 -1.595 0.298 0.00 0.00 +0.008 A ATOM 22 C LIG 1 3.504 -1.517 0.813 0.00 0.00 +0.049 A BRANCH 17 24 ATOM 23 C LIG 1 6.066 -1.196 1.971 0.00 0.00 +0.277 C ATOM 24 O LIG 1 5.528 -0.171 1.147 0.00 0.00 -0.491 OA ENDBRANCH 17 24 BRANCH 18 25 ATOM 25 O LIG 1 4.362 1.910 -0.195 0.00 0.00 -0.491 OA ATOM 26 C LIG 1 5.281 1.808 -1.283 0.00 0.00 +0.277 C ENDBRANCH 18 25 ENDBRANCH 1 20 BRANCH 2 27 ATOM 27 C LIG 1 -1.111 0.198 1.217 0.00 0.00 +0.174 A ATOM 28 C LIG 1 -1.285 1.561 1.388 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.540 1.730 2.776 0.00 0.00 +0.111 A ATOM 30 C LIG 1 -1.797 2.971 3.547 0.00 0.00 +0.071 C ATOM 31 N LIG 1 -1.530 0.553 3.408 0.00 0.00 -0.081 NA ATOM 32 O LIG 1 -1.263 -0.389 2.447 0.00 0.00 -0.357 OA BRANCH 28 33 ATOM 33 N LIG 1 -1.254 2.605 0.417 0.00 0.00 +0.062 N ATOM 34 O LIG 1 -1.913 3.622 0.666 0.00 0.00 -0.126 OA ATOM 35 O LIG 1 -0.574 2.428 -0.596 0.00 0.00 -0.126 OA ENDBRANCH 28 33 ENDBRANCH 2 27 BRANCH 16 36 ATOM 36 C LIG 1 0.650 -1.470 -3.272 0.00 0.00 +0.405 C ATOM 37 F LIG 1 1.993 -1.522 -3.131 0.00 0.00 -0.169 F ATOM 38 F LIG 1 0.339 -0.282 -3.835 0.00 0.00 -0.169 F ATOM 39 F LIG 1 0.309 -2.445 -4.150 0.00 0.00 -0.169 F ENDBRANCH 16 36 TORSDOF 6