REMARK Name = BDB027366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.196 0.598 -0.754 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.227 -0.224 -0.160 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.695 -1.347 0.527 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.998 -1.691 0.660 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.924 -0.896 0.075 0.00 0.00 +0.071 A ATOM 6 C LIG 1 2.554 0.250 -0.630 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.332 -1.316 0.247 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.737 -1.977 1.426 0.00 0.00 +0.017 A ATOM 9 C LIG 1 6.058 -2.365 1.576 0.00 0.00 -0.002 A ATOM 10 C LIG 1 6.731 -3.006 2.727 0.00 0.00 +0.080 C ATOM 11 C LIG 1 8.049 -3.388 2.051 0.00 0.00 +0.234 C ATOM 12 O LIG 1 8.253 -2.542 0.893 0.00 0.00 -0.491 OA ATOM 13 C LIG 1 6.990 -2.110 0.587 0.00 0.00 +0.124 A ATOM 14 C LIG 1 6.648 -1.466 -0.581 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.313 -1.078 -0.750 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 -1.138 0.107 -0.276 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -1.835 -0.771 -1.256 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.404 -0.577 -1.256 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -3.748 0.773 -0.581 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -3.170 0.908 0.833 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.824 0.205 1.020 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -4.137 -1.720 -0.518 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -3.410 -2.579 0.237 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -4.073 -3.559 0.887 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -3.070 -4.589 1.821 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -5.440 -3.748 0.840 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -6.183 -2.867 0.067 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -5.529 -1.843 -0.616 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -3.893 -0.506 -2.663 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -3.595 -1.352 -3.151 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -3.421 0.269 -3.131 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 C LIG 1 0.817 1.839 -1.527 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -2.181 5.394 -0.189 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.121 4.483 -0.046 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -0.240 4.236 0.987 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 0.534 3.268 0.541 0.00 0.00 +0.202 A ATOM 37 N LIG 1 0.176 2.861 -0.718 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -0.876 3.642 -1.119 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.532 3.608 -2.292 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -2.528 4.518 -2.308 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -2.893 5.385 -1.338 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -2.546 6.297 0.802 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -2.214 6.036 1.724 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -3.506 6.598 0.711 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 7