REMARK Name = BDB041605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.736 -1.011 1.036 0.00 0.00 -0.057 A ATOM 2 C LIG 1 -2.878 -2.251 0.359 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.773 -2.938 -0.200 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -0.520 -2.352 -0.069 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.823 -2.811 -0.548 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.711 -1.728 -0.144 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.026 -0.746 0.571 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.385 0.281 1.113 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.382 -1.147 0.602 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.448 -0.467 1.167 0.00 0.00 +0.015 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.090 -1.708 -0.486 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.884 -0.571 -0.269 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.259 -0.495 -0.607 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.817 -1.650 -1.181 0.00 0.00 +0.005 A ATOM 15 C LIG 1 5.053 -2.794 -1.413 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.700 -2.820 -1.074 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.088 0.866 -0.349 0.00 0.00 +0.056 C ATOM 18 C LIG 1 6.084 1.406 1.134 0.00 0.00 +0.022 C ATOM 19 C LIG 1 7.425 0.665 1.343 0.00 0.00 -0.012 C ATOM 20 C LIG 1 8.440 1.341 2.243 0.00 0.00 +0.007 C ATOM 21 C LIG 1 7.648 0.807 -0.181 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 5.619 1.965 -1.385 0.00 0.00 +0.144 A ATOM 23 N LIG 1 6.023 2.121 -2.683 0.00 0.00 -0.320 N ATOM 24 C LIG 1 6.978 1.335 -3.413 0.00 0.00 +0.151 C ATOM 25 C LIG 1 5.323 3.183 -3.169 0.00 0.00 +0.224 A ATOM 26 N LIG 1 4.525 3.647 -2.237 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 4.708 2.878 -1.112 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 28 ATOM 28 C LIG 1 -1.937 -4.254 -0.922 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.195 -5.244 -0.364 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -3.224 -4.693 -0.930 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.554 -4.171 -2.223 0.00 0.00 -0.166 F ENDBRANCH 3 28 BRANCH 1 32 ATOM 32 C LIG 1 -3.922 -0.251 1.639 0.00 0.00 -0.007 C BRANCH 32 33 ATOM 33 N LIG 1 -4.750 0.649 0.582 0.00 0.00 +0.394 N ATOM 34 C LIG 1 -5.840 1.462 1.335 0.00 0.00 -0.070 C ATOM 35 C LIG 1 -7.216 0.802 1.227 0.00 0.00 -0.030 C ATOM 36 C LIG 1 -8.236 1.545 2.091 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -7.680 0.757 -0.230 0.00 0.00 -0.000 C ATOM 38 C LIG 1 -6.567 0.384 -1.203 0.00 0.00 -0.018 C ATOM 39 C LIG 1 -5.336 -0.218 -0.538 0.00 0.00 -0.073 C BRANCH 33 40 ATOM 40 C LIG 1 -3.706 1.659 -0.003 0.00 0.00 +0.017 C BRANCH 40 42 ATOM 41 C LIG 1 -4.682 3.504 -1.662 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -4.268 2.656 -0.918 0.00 0.00 -0.124 C ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 32 33 BRANCH 32 43 ATOM 43 C LIG 1 -4.802 -1.203 2.512 0.00 0.00 +0.145 C BRANCH 43 44 ATOM 44 O LIG 1 -5.566 -0.478 3.472 0.00 0.00 -0.396 OA ATOM 45 H LIG 1 -5.959 -1.124 4.091 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 32 43 ENDBRANCH 1 32 TORSDOF 10