REMARK Name = BDB022504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.263 0.276 0.205 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.628 1.647 0.223 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.633 2.581 0.518 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.686 2.178 0.762 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.061 0.827 0.719 0.00 0.00 -0.012 A ATOM 6 C LIG 1 0.059 -0.118 0.439 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.960 1.997 -0.074 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.612 3.069 0.710 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.537 4.471 0.058 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.902 4.479 -1.373 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.736 5.815 -1.942 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.068 3.496 -2.094 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.245 2.071 -1.530 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.451 0.407 0.977 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.554 1.039 0.392 0.00 0.00 +0.224 A ATOM 16 F LIG 1 3.348 2.064 -0.453 0.00 0.00 -0.183 F ATOM 17 N LIG 1 4.850 0.704 0.598 0.00 0.00 -0.184 NA ATOM 18 C LIG 1 5.074 -0.329 1.429 0.00 0.00 +0.217 A ATOM 19 C LIG 1 4.067 -1.037 2.063 0.00 0.00 +0.068 A ATOM 20 C LIG 1 2.745 -0.662 1.834 0.00 0.00 +0.018 A BRANCH 18 21 ATOM 21 O LIG 1 6.362 -0.744 1.691 0.00 0.00 -0.473 OA BRANCH 21 22 ATOM 22 C LIG 1 7.401 -0.009 1.023 0.00 0.00 +0.179 C ATOM 23 C LIG 1 7.603 -0.540 -0.395 0.00 0.00 +0.072 C ATOM 24 C LIG 1 8.066 -1.996 -0.378 0.00 0.00 +0.163 C ATOM 25 O LIG 1 8.887 -2.333 0.742 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 9.626 -1.230 1.245 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.690 -0.184 1.843 0.00 0.00 +0.072 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.271 -2.007 -0.116 0.00 0.00 +0.248 C ATOM 29 N LIG 1 -2.321 -0.635 -0.011 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.211 -0.156 -0.111 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.263 -2.704 -0.118 0.00 0.00 -0.270 OA BRANCH 28 39 ATOM 32 C LIG 1 -4.952 -5.795 -1.994 0.00 0.00 +0.047 C ATOM 33 C LIG 1 -4.880 -4.518 -1.214 0.00 0.00 -0.014 A ATOM 34 C LIG 1 -6.026 -3.998 -0.604 0.00 0.00 +0.129 A ATOM 35 F LIG 1 -7.193 -4.646 -0.744 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.986 -2.825 0.158 0.00 0.00 -0.014 A ATOM 37 C LIG 1 -7.225 -2.322 0.835 0.00 0.00 +0.047 C ATOM 38 C LIG 1 -4.758 -2.172 0.331 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -3.597 -2.674 -0.277 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -3.661 -3.853 -1.034 0.00 0.00 +0.019 A ENDBRANCH 28 39 ENDBRANCH 1 29 TORSDOF 6