REMARK Name = BDB040958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.140 -1.524 1.068 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.772 -0.569 0.249 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.489 0.788 0.271 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.106 1.316 -0.886 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.711 0.348 -1.584 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.128 2.703 -1.417 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.638 1.345 1.363 0.00 0.00 +0.090 C ATOM 8 C LIG 1 0.499 0.342 1.638 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.749 -0.715 -0.736 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.064 -1.082 1.883 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.532 -1.854 2.641 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.151 2.765 1.170 0.00 0.00 -0.000 A ATOM 13 S LIG 1 -0.789 4.010 2.172 0.00 0.00 -0.098 S ATOM 14 C LIG 1 0.168 5.212 1.428 0.00 0.00 -0.013 A ATOM 15 C LIG 1 0.073 6.627 1.886 0.00 0.00 +0.051 C ATOM 16 C LIG 1 0.965 4.684 0.437 0.00 0.00 +0.011 A ATOM 17 C LIG 1 0.783 3.279 0.290 0.00 0.00 +0.012 A ENDBRANCH 7 12 BRANCH 9 18 ATOM 18 C LIG 1 -3.791 -1.665 -0.893 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.373 -2.277 0.221 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.418 -3.188 0.051 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.898 -3.471 -1.227 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.350 -2.830 -2.337 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.307 -1.917 -2.172 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 8 24 ATOM 24 N LIG 1 1.462 0.193 0.529 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.107 -0.242 -0.313 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.818 0.146 0.766 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.327 0.389 1.853 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.678 -0.242 -0.387 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.921 -0.832 -0.118 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.777 -1.213 -1.164 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.363 -1.000 -2.488 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.133 -0.399 -2.761 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.292 -0.015 -1.714 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.100 -1.874 -0.866 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.696 -1.399 0.262 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.976 -3.218 -0.689 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.014 -1.713 -1.864 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 8 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.870 -3.636 2.209 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.294 -2.978 0.960 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 6