REMARK Name = BDB023053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.167 0.056 -0.777 0.00 0.00 +0.252 C ATOM 2 C LIG 1 1.597 -1.378 -1.105 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.498 -2.201 -0.462 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -0.719 -1.304 -0.668 0.00 0.00 +0.185 C ATOM 5 O LIG 1 -0.242 0.035 -0.440 0.00 0.00 -0.345 OA ENDROOT BRANCH 1 11 ATOM 6 N LIG 1 5.373 2.433 2.821 0.00 0.00 -0.169 NA ATOM 7 C LIG 1 4.967 2.046 1.647 0.00 0.00 +0.182 A ATOM 8 C LIG 1 3.628 1.504 1.497 0.00 0.00 +0.063 A ATOM 9 C LIG 1 2.551 1.277 2.385 0.00 0.00 +0.033 A ATOM 10 C LIG 1 1.518 0.728 1.646 0.00 0.00 +0.091 A ATOM 11 N LIG 1 1.930 0.618 0.333 0.00 0.00 -0.305 N ATOM 12 C LIG 1 3.209 1.089 0.256 0.00 0.00 +0.125 A ATOM 13 N LIG 1 4.015 1.164 -0.819 0.00 0.00 -0.332 N ATOM 14 H LIG 1 3.752 0.885 -1.760 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 5.274 1.683 -0.608 0.00 0.00 +0.200 A ATOM 16 N LIG 1 5.777 2.102 0.513 0.00 0.00 -0.216 NA BRANCH 6 17 ATOM 17 N LIG 1 6.629 2.964 2.865 0.00 0.00 -0.281 N ATOM 18 H LIG 1 7.137 2.620 3.678 0.00 0.00 +0.164 HD ATOM 19 H LIG 1 7.160 2.726 2.020 0.00 0.00 +0.164 HD ENDBRANCH 6 17 ENDBRANCH 1 11 BRANCH 2 20 ATOM 20 O LIG 1 1.604 -1.592 -2.527 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 1.407 -2.548 -2.635 0.00 0.00 +0.210 HD ENDBRANCH 2 20 BRANCH 3 22 ATOM 22 O LIG 1 0.377 -3.473 -1.089 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 -0.443 -3.870 -0.720 0.00 0.00 +0.210 HD ENDBRANCH 3 22 BRANCH 4 24 ATOM 24 C LIG 1 -1.874 -1.668 0.280 0.00 0.00 +0.176 C BRANCH 24 25 ATOM 25 C LIG 1 -3.160 -0.947 -0.072 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -3.966 -1.376 -1.139 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -5.143 -0.696 -1.460 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -5.536 0.435 -0.731 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -4.731 0.864 0.335 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -3.554 0.184 0.656 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 C LIG 1 -6.819 1.156 -1.065 0.00 0.00 +0.417 C ATOM 32 F LIG 1 -7.889 0.637 -0.402 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -7.135 1.098 -2.389 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -6.789 2.480 -0.748 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 O LIG 1 -2.095 -3.086 0.258 0.00 0.00 -0.385 OA ATOM 36 H LIG 1 -2.972 -3.233 0.661 0.00 0.00 +0.210 HD ENDBRANCH 24 35 ENDBRANCH 4 24 TORSDOF 8