REMARK Name = BDB030714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.504 1.116 -1.208 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.047 0.044 -0.400 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.683 -0.232 -0.288 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.750 0.554 -0.985 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.196 1.613 -1.788 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.564 1.888 -1.897 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -8.927 2.635 -1.455 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.602 2.062 -1.248 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.694 3.003 -0.574 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.318 2.367 -0.236 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.894 1.372 -1.259 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.461 1.631 -2.591 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.013 1.583 -2.520 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.636 0.265 -0.869 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.097 -0.760 -0.110 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.420 -0.790 -0.193 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.817 0.231 -1.016 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.700 0.909 -1.454 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.206 0.514 -1.340 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.096 -0.355 -0.750 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.718 -1.062 -0.128 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.540 1.446 -2.064 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.531 -0.221 -0.890 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.095 0.805 0.090 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.602 1.023 -0.090 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.408 -0.197 0.070 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.432 -0.669 1.474 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.357 -1.887 1.644 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.694 -1.589 1.221 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.691 -1.181 -0.153 0.00 0.00 +0.175 C ATOM 31 C LIG 1 10.803 0.055 -0.361 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.065 -0.705 0.228 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.989 -0.351 -0.018 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.941 -1.758 1.098 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -2.915 -2.257 1.533 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.228 -2.329 1.549 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.472 -2.599 2.898 0.00 0.00 +0.157 A ATOM 38 N LIG 1 -6.661 -3.160 3.306 0.00 0.00 -0.232 NA ATOM 39 C LIG 1 -7.598 -3.450 2.370 0.00 0.00 +0.141 A ATOM 40 C LIG 1 -7.418 -3.207 1.017 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -6.215 -2.641 0.602 0.00 0.00 +0.018 A BRANCH 37 42 ATOM 42 C LIG 1 -4.443 -2.250 3.967 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -4.989 -2.219 5.222 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -3.415 -3.137 4.051 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -3.895 -1.011 3.805 0.00 0.00 -0.164 F ENDBRANCH 37 42 BRANCH 39 46 ATOM 46 C LIG 1 -8.821 -4.032 2.854 0.00 0.00 +0.119 C ATOM 47 N LIG 1 -9.827 -4.501 3.199 0.00 0.00 -0.189 NA ENDBRANCH 39 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11