REMARK Name = BDB040294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.629 1.369 3.187 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.885 1.175 2.558 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.035 0.332 1.441 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.894 -0.316 0.976 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.733 -1.256 -0.173 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.684 -1.593 -0.148 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.343 -0.930 0.895 0.00 0.00 +0.251 C ATOM 8 O LIG 1 2.510 -0.932 1.237 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.334 -0.129 1.599 0.00 0.00 +0.043 A ATOM 10 C LIG 1 0.499 0.697 2.696 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.266 -2.502 -1.074 0.00 0.00 +0.037 A ATOM 12 C LIG 1 0.499 -3.052 -2.120 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.020 -3.962 -3.071 0.00 0.00 -0.039 A ATOM 14 C LIG 1 2.373 -4.312 -2.923 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.156 -3.784 -1.900 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.606 -2.885 -0.987 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 0.121 -4.545 -4.280 0.00 0.00 +0.013 C ATOM 18 C LIG 1 0.291 -6.069 -4.618 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -1.236 -6.174 -4.782 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -1.703 -6.035 -6.043 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -1.808 -7.289 -4.278 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -1.356 -4.914 -3.902 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 0.184 -3.582 -5.493 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 1.554 -3.459 -6.069 0.00 0.00 +0.134 A ATOM 25 N LIG 1 2.369 -2.360 -5.976 0.00 0.00 -0.320 N ATOM 26 C LIG 1 2.088 -1.102 -5.339 0.00 0.00 +0.151 C ATOM 27 C LIG 1 3.525 -2.689 -6.614 0.00 0.00 +0.224 A ATOM 28 N LIG 1 3.434 -3.910 -7.083 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 2.193 -4.393 -6.747 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -3.365 0.138 0.767 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -4.386 0.829 1.338 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.335 0.517 -0.541 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.749 -1.169 0.759 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -0.512 2.284 4.390 0.00 0.00 +0.119 C BRANCH 34 40 ATOM 35 C LIG 1 -1.595 5.870 5.133 0.00 0.00 +0.067 C ATOM 36 N LIG 1 -0.672 6.597 4.234 0.00 0.00 -0.311 NA ATOM 37 H LIG 1 0.244 6.645 4.678 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 -0.529 5.836 2.980 0.00 0.00 +0.096 C ATOM 39 C LIG 1 -0.082 4.375 3.204 0.00 0.00 +0.100 C ATOM 40 N LIG 1 -0.989 3.647 4.117 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 -1.135 4.405 5.379 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -0.556 6.837 7.309 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.798 6.648 6.447 0.00 0.00 +0.016 C ENDBRANCH 35 43 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8