REMARK Name = BDB011031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.418 -1.205 -2.174 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.207 -1.667 -1.651 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.043 -0.889 -1.756 0.00 0.00 +0.066 A ATOM 4 C LIG 1 2.061 0.351 -2.397 0.00 0.00 +0.090 A ATOM 5 N LIG 1 0.908 1.136 -2.490 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.177 0.699 -1.939 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.312 -0.487 -1.251 0.00 0.00 -0.251 N ATOM 8 C LIG 1 3.262 0.815 -2.954 0.00 0.00 +0.081 A ATOM 9 C LIG 1 0.778 -1.352 -1.135 0.00 0.00 +0.267 A ATOM 10 O LIG 1 0.821 -2.413 -0.514 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 4.429 0.031 -2.836 0.00 0.00 +0.019 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.556 -0.831 -0.636 0.00 0.00 +0.142 A ATOM 13 N LIG 1 -1.894 -2.131 -0.508 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 -3.059 -2.439 0.094 0.00 0.00 +0.113 A ATOM 15 C LIG 1 -3.937 -1.497 0.603 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.626 -0.136 0.509 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -2.409 0.166 -0.147 0.00 0.00 +0.051 A BRANCH 16 18 ATOM 18 C LIG 1 -4.550 1.042 1.110 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -5.508 0.735 2.314 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -4.346 1.108 3.263 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -4.727 1.785 4.563 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.828 2.020 2.123 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -5.210 1.833 -0.082 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.461 1.709 -0.613 0.00 0.00 -0.314 N ATOM 25 C LIG 1 -6.548 2.607 -1.628 0.00 0.00 +0.225 A ATOM 26 N LIG 1 -5.396 3.222 -1.759 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.548 2.739 -0.783 0.00 0.00 -0.134 NA BRANCH 24 28 ATOM 28 C LIG 1 -7.561 0.854 -0.141 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -7.523 -0.650 -0.256 0.00 0.00 +0.027 C ATOM 30 C LIG 1 -8.500 0.133 -1.079 0.00 0.00 +0.027 C ENDBRANCH 24 28 ENDBRANCH 18 23 ENDBRANCH 16 18 ENDBRANCH 7 12 BRANCH 8 31 ATOM 31 C LIG 1 3.309 2.140 -3.668 0.00 0.00 +0.419 C ATOM 32 F LIG 1 2.526 2.182 -4.782 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.941 3.195 -2.889 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.567 2.453 -4.109 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 1 35 ATOM 35 C LIG 1 5.694 -2.010 -2.019 0.00 0.00 +0.119 C BRANCH 35 39 ATOM 36 C LIG 1 6.207 0.388 1.834 0.00 0.00 +0.009 C ATOM 37 C LIG 1 7.311 -0.324 1.042 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.913 -0.558 -0.434 0.00 0.00 +0.088 C ATOM 39 N LIG 1 6.382 -1.893 -0.728 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.708 -2.535 0.388 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.673 -2.740 1.561 0.00 0.00 +0.016 C ATOM 42 C LIG 1 7.720 -1.636 1.712 0.00 0.00 +0.006 C ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 7