REMARK Name = BDB010924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.767 -1.266 0.341 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -0.453 -1.187 -0.373 0.00 0.00 +0.263 A ATOM 3 O LIG 1 -0.565 -1.071 -1.593 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.711 -1.205 0.428 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.661 -1.271 1.826 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.876 -1.284 2.533 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -4.104 -1.232 1.863 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -4.152 -1.159 0.469 0.00 0.00 -0.033 A ATOM 9 C LIG 1 -0.350 -1.333 2.494 0.00 0.00 +0.079 A ATOM 10 C LIG 1 -2.945 -1.149 -0.242 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.757 -1.328 1.733 0.00 0.00 +0.107 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.455 -0.710 -0.458 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.193 -0.731 0.192 0.00 0.00 +0.031 A ATOM 14 C LIG 1 2.023 -1.267 -0.384 0.00 0.00 +0.050 A ATOM 15 C LIG 1 2.136 -1.809 -1.667 0.00 0.00 +0.026 A ATOM 16 C LIG 1 3.356 -1.812 -2.343 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.493 -1.269 -1.746 0.00 0.00 +0.005 A BRANCH 12 21 ATOM 18 C LIG 1 7.218 -2.830 0.377 0.00 0.00 +0.007 C ATOM 19 C LIG 1 7.386 -1.381 0.806 0.00 0.00 -0.012 C ATOM 20 C LIG 1 6.213 -0.757 1.588 0.00 0.00 +0.022 C ATOM 21 C LIG 1 5.734 -0.044 0.269 0.00 0.00 +0.056 C ATOM 22 C LIG 1 7.178 -0.302 -0.278 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 5.459 1.504 0.482 0.00 0.00 +0.144 A ATOM 24 N LIG 1 5.264 2.455 -0.482 0.00 0.00 -0.320 N ATOM 25 C LIG 1 5.269 2.285 -1.908 0.00 0.00 +0.151 C ATOM 26 C LIG 1 5.036 3.621 0.182 0.00 0.00 +0.224 A ATOM 27 N LIG 1 5.082 3.407 1.476 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.342 2.070 1.666 0.00 0.00 -0.134 NA ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 1 14 BRANCH 9 29 ATOM 29 C LIG 1 -0.267 -1.422 3.990 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -0.838 -0.351 4.598 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.013 -1.485 4.443 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.894 -2.529 4.468 0.00 0.00 -0.166 F ENDBRANCH 9 29 BRANCH 8 33 ATOM 33 C LIG 1 -5.479 -1.113 -0.261 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.616 0.059 -1.135 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.747 1.325 -0.395 0.00 0.00 +0.088 C ATOM 36 C LIG 1 -7.162 1.922 -0.427 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -7.241 3.205 0.398 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -7.609 2.175 -1.874 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -7.057 1.133 -2.845 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -6.675 -0.159 -2.130 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 6