REMARK Name = BDB040222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.886 -1.212 -0.792 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.148 -1.762 -1.867 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.744 -1.652 -1.935 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.105 -0.976 -0.899 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.348 -0.692 -0.698 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.383 0.058 0.551 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.902 0.216 1.083 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.286 0.757 2.103 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.834 -0.436 0.154 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.210 -0.535 0.234 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.595 0.565 1.098 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.831 0.300 0.476 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.070 0.789 0.959 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.016 1.559 2.134 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.809 1.836 2.772 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.611 1.343 2.256 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.485 0.432 0.217 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.469 0.531 -1.356 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.960 1.986 -1.224 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.867 2.388 -2.142 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.990 2.928 -1.200 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.539 1.601 0.154 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.971 -0.904 0.824 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.304 -1.384 0.364 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -8.465 -1.333 1.094 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.649 -0.813 2.422 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.431 -1.884 0.310 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.905 -2.259 -0.832 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.566 -1.956 -0.794 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 0.958 -2.240 -3.075 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.063 -3.174 -2.652 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.728 -2.852 -4.015 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.229 -1.301 -3.736 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.395 -1.325 -0.753 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.003 -0.022 -1.010 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.735 0.288 -1.944 0.00 0.00 +0.123 HD BRANCH 35 40 ATOM 37 C LIG 1 8.681 2.467 1.387 0.00 0.00 +0.007 C ATOM 38 C LIG 1 7.654 1.661 0.617 0.00 0.00 -0.011 C ATOM 39 C LIG 1 7.735 0.119 0.758 0.00 0.00 +0.025 C ATOM 40 C LIG 1 7.457 -0.007 -0.767 0.00 0.00 +0.017 C ATOM 41 C LIG 1 8.258 -0.999 -1.586 0.00 0.00 +0.027 C ATOM 42 C LIG 1 7.917 1.476 -0.899 0.00 0.00 +0.025 C ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 8