REMARK Name = BDB040924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.356 0.338 -0.550 0.00 0.00 +0.086 A ATOM 2 C LIG 1 1.102 -0.136 -0.105 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.271 0.411 -0.270 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -1.299 -0.666 0.135 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.880 -1.413 1.426 0.00 0.00 +0.242 C ATOM 6 N LIG 1 0.447 -1.892 1.495 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -1.712 -1.618 2.318 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 1.376 -1.262 0.646 0.00 0.00 +0.135 A ATOM 9 N LIG 1 2.727 -1.534 0.432 0.00 0.00 -0.218 N ATOM 10 N LIG 1 3.352 -0.455 -0.120 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.327 1.712 0.525 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.047 1.793 1.902 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.138 3.012 2.579 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.514 4.156 1.889 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.603 5.322 2.543 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.804 4.106 0.533 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.714 2.890 -0.145 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 3.455 -2.747 0.569 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.807 -3.985 0.496 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.542 -5.166 0.611 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.925 -5.117 0.780 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.580 -3.887 0.819 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.850 -2.702 0.703 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.661 -0.157 0.295 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.123 -0.384 1.171 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.380 0.330 -0.770 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.921 0.386 -1.905 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.771 0.774 -0.487 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.705 0.745 -1.531 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -7.029 1.151 -1.316 0.00 0.00 -0.050 A ATOM 31 C LIG 1 -8.017 1.145 -2.445 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -7.399 1.621 -0.050 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -6.468 1.668 0.989 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.154 1.247 0.774 0.00 0.00 +0.013 A ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 35 ATOM 35 C LIG 1 0.829 -2.598 2.726 0.00 0.00 +0.112 C ATOM 36 C LIG 1 0.180 -3.970 2.873 0.00 0.00 +0.025 C ENDBRANCH 6 35 BRANCH 1 37 ATOM 37 C LIG 1 2.643 1.578 -1.343 0.00 0.00 +0.162 C BRANCH 37 39 ATOM 38 C LIG 1 4.336 2.342 -2.937 0.00 0.00 +0.237 C ATOM 39 N LIG 1 3.899 1.414 -2.037 0.00 0.00 -0.306 N ATOM 40 H LIG 1 4.506 0.686 -1.678 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 3.683 3.315 -3.291 0.00 0.00 -0.271 OA BRANCH 38 43 ATOM 42 C LIG 1 6.293 2.888 -4.312 0.00 0.00 +0.013 C ATOM 43 C LIG 1 5.701 2.056 -3.445 0.00 0.00 +0.059 C ENDBRANCH 38 43 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 8