REMARK Name = BDB022484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.735 1.289 -0.537 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.302 -0.033 -0.790 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.042 -0.294 -1.067 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.983 0.749 -1.100 0.00 0.00 -0.015 A ATOM 5 C LIG 1 0.547 2.057 -0.839 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.797 2.326 -0.565 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.371 4.722 1.261 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.229 3.486 0.496 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.314 3.684 -0.650 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.796 2.363 -1.260 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.108 1.506 -0.260 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.335 1.911 1.149 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.801 2.354 1.349 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.402 0.467 -1.379 0.00 0.00 +0.001 A ATOM 15 C LIG 1 3.059 0.894 -2.548 0.00 0.00 +0.049 A ATOM 16 CL LIG 1 2.241 1.776 -3.794 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 4.410 0.599 -2.758 0.00 0.00 +0.021 A ATOM 18 C LIG 1 5.127 -0.128 -1.808 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.504 -0.569 -0.635 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.146 -0.272 -0.436 0.00 0.00 +0.014 A BRANCH 19 21 ATOM 21 C LIG 1 5.271 -1.383 0.389 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.509 -0.728 0.836 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.263 0.460 1.682 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.428 0.188 3.186 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.734 -0.290 3.536 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.378 -1.000 2.468 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.376 -1.699 1.539 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.311 -1.019 -0.749 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.223 -0.609 -0.553 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.190 -2.368 -0.961 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -1.174 -3.000 -1.219 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.501 -3.075 -0.896 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -4.272 -3.256 0.329 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.438 -3.932 0.276 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.938 -4.484 -1.008 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -7.000 -5.088 -1.066 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -5.133 -4.273 -2.099 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.465 -4.664 -2.974 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.941 -3.594 -2.053 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.729 -2.716 1.614 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.778 -1.360 1.640 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.443 -3.138 2.692 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.445 -3.081 1.838 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7