REMARK Name = BDB008323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.690 0.229 0.237 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.185 0.244 1.613 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.207 0.867 1.653 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.214 0.058 0.817 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.535 -0.605 -0.398 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.718 0.139 -0.857 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.327 -0.496 0.648 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.868 -0.046 -0.561 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.977 0.491 -1.503 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.603 0.576 -1.234 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.052 0.139 -0.018 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.954 -0.380 0.921 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.355 -0.132 -0.907 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.821 -1.539 -1.117 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.308 -1.686 -1.109 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.018 -1.009 -2.297 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.942 -1.212 0.236 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.412 0.121 0.622 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.911 1.111 1.509 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.987 2.159 1.504 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.159 3.320 2.269 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -10.305 3.409 3.064 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -11.241 2.378 3.093 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.962 1.801 0.655 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.134 2.355 0.487 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -11.055 1.223 2.323 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.220 0.575 0.103 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.164 -2.165 -2.292 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.472 -3.645 -2.593 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -7.359 -4.408 -1.477 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -8.737 -3.796 -3.060 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.033 -2.429 1.685 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.142 -1.006 1.626 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.415 0.925 0.373 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 3.099 1.606 1.484 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 3.837 0.702 2.379 0.00 0.00 +0.085 C ATOM 37 C LIG 1 5.122 0.132 1.773 0.00 0.00 +0.023 C ATOM 38 C LIG 1 6.038 1.261 1.276 0.00 0.00 +0.024 C ATOM 39 C LIG 1 5.260 2.203 0.342 0.00 0.00 +0.023 C ATOM 40 C LIG 1 3.975 2.693 1.015 0.00 0.00 +0.085 C BRANCH 38 41 ATOM 41 C LIG 1 7.315 0.698 0.680 0.00 0.00 -0.009 A ATOM 42 C LIG 1 8.444 0.541 1.489 0.00 0.00 +0.129 A ATOM 43 F LIG 1 8.388 0.899 2.781 0.00 0.00 -0.205 F ATOM 44 C LIG 1 9.638 0.004 1.002 0.00 0.00 +0.061 A ATOM 45 C LIG 1 9.757 -0.377 -0.335 0.00 0.00 +0.030 A ATOM 46 C LIG 1 8.610 -0.264 -1.138 0.00 0.00 +0.023 A ATOM 47 C LIG 1 7.411 0.268 -0.646 0.00 0.00 +0.008 A BRANCH 45 48 ATOM 48 N LIG 1 10.884 -0.986 -0.888 0.00 0.00 -0.333 N ATOM 49 H LIG 1 10.946 -0.802 -1.886 0.00 0.00 +0.147 HD BRANCH 48 50 ATOM 50 C LIG 1 12.176 -1.014 -0.184 0.00 0.00 +0.158 C ATOM 51 C LIG 1 12.823 0.375 -0.108 0.00 0.00 +0.239 C ATOM 52 O LIG 1 12.751 1.097 0.886 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 13.511 0.793 -1.224 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.936 1.707 -1.145 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 14.085 -0.020 -2.165 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.964 0.403 -2.912 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 13.558 -1.432 -2.263 0.00 0.00 +0.098 C ATOM 58 C LIG 1 13.138 -1.968 -0.901 0.00 0.00 +0.041 C ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10