REMARK Name = BDB036127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.600 0.063 0.124 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.836 -0.800 -0.747 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.557 -0.357 -0.003 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.099 -1.293 1.129 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.123 -2.089 0.677 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.287 -1.234 0.371 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.902 0.076 -0.176 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.587 0.018 -0.953 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.427 0.824 0.482 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.664 -1.158 0.682 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.522 -0.451 1.077 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -3.260 -0.267 2.391 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -4.141 -0.816 3.243 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -5.211 -1.561 2.904 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.472 -1.748 1.593 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -5.016 -1.384 -0.628 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.106 0.804 -1.060 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.305 -0.292 -1.416 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -4.790 -0.360 -2.718 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.012 0.679 -3.624 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.764 1.781 -3.233 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.973 2.777 -4.103 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.316 1.856 -1.962 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.012 0.315 0.440 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.772 0.930 0.244 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.199 1.618 1.086 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.728 -0.481 -0.584 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -10.180 -0.034 -0.764 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.652 -1.981 -0.292 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -9.265 1.747 2.043 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.578 0.411 1.790 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.199 -1.140 1.524 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.618 -0.562 1.298 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.695 0.961 1.209 0.00 0.00 +0.005 C ATOM 35 C LIG 1 6.144 1.462 1.281 0.00 0.00 +0.007 C ATOM 36 C LIG 1 7.197 0.519 0.638 0.00 0.00 -0.022 C ATOM 37 C LIG 1 8.342 1.364 0.022 0.00 0.00 +0.020 C ATOM 38 C LIG 1 9.622 0.516 0.046 0.00 0.00 +0.081 C ATOM 39 C LIG 1 9.298 -0.526 1.083 0.00 0.00 +0.139 C ATOM 40 O LIG 1 10.075 -1.409 1.425 0.00 0.00 -0.297 OA ATOM 41 C LIG 1 7.934 -0.334 1.692 0.00 0.00 +0.081 C ATOM 42 C LIG 1 6.518 -0.370 -0.426 0.00 0.00 +0.007 C ATOM 43 C LIG 1 5.353 -1.213 0.115 0.00 0.00 +0.005 C BRANCH 38 44 ATOM 44 C LIG 1 10.013 -0.129 -1.277 0.00 0.00 +0.170 C BRANCH 44 45 ATOM 45 O LIG 1 10.096 0.828 -2.336 0.00 0.00 -0.382 OA ATOM 46 C LIG 1 11.311 1.566 -2.326 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 10