REMARK Name = BDB027263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.244 0.660 0.986 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -1.591 1.206 -0.134 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.916 2.527 -0.444 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.795 3.305 0.236 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -3.411 2.769 1.311 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -3.150 1.460 1.712 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.353 3.662 2.019 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.493 3.174 2.684 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.361 4.045 3.342 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.436 3.543 3.967 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.122 5.411 3.353 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.960 6.240 3.989 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.013 5.928 2.700 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.139 5.058 2.037 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 -0.692 0.446 -0.874 0.00 0.00 -0.326 N ATOM 16 C LIG 1 0.668 0.300 -0.320 0.00 0.00 +0.136 C ATOM 17 C LIG 1 1.718 1.204 -1.020 0.00 0.00 +0.109 C ATOM 18 C LIG 1 1.615 1.045 -2.548 0.00 0.00 +0.034 C ATOM 19 C LIG 1 0.192 1.301 -3.048 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -0.823 0.411 -2.335 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.129 0.797 -0.496 0.00 0.00 +0.235 C ATOM 22 N LIG 1 3.582 -0.456 -0.862 0.00 0.00 -0.311 N ATOM 23 H LIG 1 2.947 -1.100 -1.316 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 3.792 1.548 0.220 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 4.834 -0.998 -0.343 0.00 0.00 +0.077 C ATOM 26 C LIG 1 4.658 -1.515 1.091 0.00 0.00 +0.050 C ATOM 27 C LIG 1 5.612 -2.661 1.405 0.00 0.00 +0.161 C ATOM 28 O LIG 1 6.832 -2.494 0.696 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 6.682 -2.654 -0.715 0.00 0.00 +0.161 C ATOM 30 C LIG 1 5.361 -2.105 -1.249 0.00 0.00 +0.050 C ENDBRANCH 22 25 ENDBRANCH 17 21 BRANCH 17 31 ATOM 31 N LIG 1 1.500 2.646 -0.696 0.00 0.00 -0.316 NA ATOM 32 H LIG 1 1.553 2.746 0.322 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 2.320 3.165 -1.024 0.00 0.00 +0.119 HD ENDBRANCH 17 31 ENDBRANCH 2 15 BRANCH 1 34 ATOM 34 C LIG 1 -2.009 -0.761 1.451 0.00 0.00 +0.161 C BRANCH 34 39 ATOM 35 C LIG 1 -1.428 -4.662 -1.359 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.074 -3.518 -0.862 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.273 -2.914 -1.182 0.00 0.00 -0.231 NA ATOM 38 C LIG 1 -3.349 -1.873 -0.378 0.00 0.00 +0.202 A ATOM 39 N LIG 1 -2.245 -1.766 0.429 0.00 0.00 -0.310 N ATOM 40 C LIG 1 -1.419 -2.820 0.140 0.00 0.00 +0.166 A ATOM 41 N LIG 1 -0.233 -3.121 0.698 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 0.286 -4.236 0.146 0.00 0.00 +0.225 A ATOM 43 N LIG 1 -0.222 -4.998 -0.847 0.00 0.00 -0.219 NA BRANCH 35 44 ATOM 44 N LIG 1 -1.961 -5.459 -2.362 0.00 0.00 -0.341 N ATOM 45 H LIG 1 -1.264 -6.006 -2.846 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -2.683 -5.003 -2.909 0.00 0.00 +0.144 HD ENDBRANCH 35 44 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 8