REMARK Name = BDB027447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.113 -0.538 -0.341 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.853 0.288 0.516 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.151 -0.106 0.892 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.687 -1.306 0.427 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.970 -2.128 -0.374 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.729 -1.727 -0.739 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.050 -1.766 0.768 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.101 -0.868 1.015 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -6.375 -1.334 1.338 0.00 0.00 +0.145 A ATOM 10 F LIG 1 -7.352 -0.438 1.555 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -6.654 -2.699 1.464 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -5.637 -3.600 1.159 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -4.353 -3.140 0.833 0.00 0.00 +0.012 A BRANCH 11 14 ATOM 14 N LIG 1 -7.965 -3.156 1.670 0.00 0.00 -0.356 N ATOM 15 H LIG 1 -8.026 -4.069 2.108 0.00 0.00 +0.142 HD ATOM 16 H LIG 1 -8.556 -2.458 2.118 0.00 0.00 +0.142 HD ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 19 ATOM 17 C LIG 1 3.672 -0.549 -0.495 0.00 0.00 +0.061 C ATOM 18 C LIG 1 2.238 -0.814 0.080 0.00 0.00 +0.132 C ATOM 19 N LIG 1 1.180 -0.166 -0.739 0.00 0.00 -0.326 N ATOM 20 C LIG 1 1.419 -0.141 -2.197 0.00 0.00 +0.105 C ATOM 21 C LIG 1 2.386 -1.234 -2.635 0.00 0.00 +0.021 C ATOM 22 C LIG 1 3.741 -1.162 -1.920 0.00 0.00 +0.030 C BRANCH 17 27 ATOM 23 C LIG 1 8.138 -1.932 1.422 0.00 0.00 +0.172 C ATOM 24 N LIG 1 6.728 -1.708 1.214 0.00 0.00 -0.274 N ATOM 25 N LIG 1 5.846 -2.139 2.130 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 4.665 -1.778 1.627 0.00 0.00 +0.139 A ATOM 27 C LIG 1 4.773 -1.105 0.383 0.00 0.00 +0.011 A ATOM 28 C LIG 1 6.140 -1.086 0.153 0.00 0.00 +0.113 A ENDBRANCH 17 27 BRANCH 17 29 ATOM 29 N LIG 1 3.918 0.909 -0.591 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 3.880 1.310 0.344 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 4.865 1.070 -0.930 0.00 0.00 +0.119 HD ENDBRANCH 17 29 ENDBRANCH 1 19 BRANCH 2 32 ATOM 32 C LIG 1 -0.323 1.615 1.000 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.639 2.685 0.074 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.794 3.416 0.046 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.599 4.343 -0.966 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.657 5.234 -1.216 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.785 5.122 -0.479 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.830 4.173 0.483 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.356 4.187 -1.546 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.883 3.274 0.822 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.197 3.188 -0.888 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -2.608 6.215 -2.198 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.533 6.492 -2.500 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.916 6.025 -2.914 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8