REMARK Name = BDB029226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.703 -4.114 -2.669 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.024 -3.465 -1.568 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.656 -2.366 -0.972 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.758 -1.940 -1.308 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.883 -1.793 0.110 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -4.068 -0.677 0.965 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.982 -0.647 1.825 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.150 -1.693 1.498 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.694 -2.394 0.455 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.112 -3.468 -0.124 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.807 -3.954 -1.110 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.131 0.306 0.994 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.382 1.117 -0.117 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.612 1.024 -1.213 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.420 2.044 -0.092 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.647 2.810 -1.171 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.223 2.181 1.041 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.962 1.399 2.174 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.925 0.451 2.141 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.737 1.519 3.432 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.857 0.583 4.209 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.287 2.744 3.708 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.660 2.830 4.648 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.858 3.585 3.332 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.257 3.080 0.980 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.906 2.867 1.679 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.881 -1.999 2.142 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.373 -1.617 1.363 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.192 -0.926 0.181 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.761 -0.712 -0.104 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.474 -1.903 1.841 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.174 -0.481 -0.741 0.00 0.00 +0.057 A ATOM 33 C LIG 1 0.750 0.242 -1.857 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.914 0.604 -2.139 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 1.706 0.674 -2.756 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.031 0.437 -2.620 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.457 -0.264 -1.545 0.00 0.00 +0.124 A ATOM 38 C LIG 1 2.541 -0.740 -0.603 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.803 -0.545 -1.443 0.00 0.00 -0.307 N ATOM 40 C LIG 1 5.755 0.145 -2.332 0.00 0.00 +0.089 C ATOM 41 C LIG 1 5.914 1.633 -1.874 0.00 0.00 +0.107 C ATOM 42 N LIG 1 6.372 1.779 -0.464 0.00 0.00 -0.291 NA ATOM 43 C LIG 1 5.641 0.846 0.432 0.00 0.00 +0.107 C ATOM 44 C LIG 1 7.048 -0.646 -2.044 0.00 0.00 +0.025 C ATOM 45 C LIG 1 6.887 -1.137 -0.594 0.00 0.00 +0.025 C ATOM 46 C LIG 1 5.509 -0.601 -0.152 0.00 0.00 +0.089 C BRANCH 42 47 ATOM 47 C LIG 1 6.273 3.193 -0.019 0.00 0.00 +0.198 C BRANCH 47 48 ATOM 48 C LIG 1 6.784 3.554 1.391 0.00 0.00 +0.402 C ATOM 49 F LIG 1 6.735 4.896 1.576 0.00 0.00 -0.169 F ATOM 50 F LIG 1 6.024 2.992 2.359 0.00 0.00 -0.169 F ATOM 51 F LIG 1 8.063 3.164 1.585 0.00 0.00 -0.169 F ENDBRANCH 47 48 ENDBRANCH 42 47 ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9