REMARK Name = BDB039881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.245 1.813 2.170 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.362 1.584 3.598 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.280 3.154 1.629 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.417 0.733 1.386 0.00 0.00 +0.150 A ATOM 5 C LIG 1 -3.527 1.232 0.699 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -4.384 0.316 0.088 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -4.141 -1.064 0.169 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -3.040 -1.584 0.870 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -2.189 -0.656 1.486 0.00 0.00 +0.036 A BRANCH 8 10 ATOM 10 C LIG 1 -2.812 -3.104 0.942 0.00 0.00 -0.013 C ATOM 11 C LIG 1 -1.509 -3.506 1.670 0.00 0.00 +0.015 C ATOM 12 C LIG 1 -2.732 -3.694 -0.485 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -3.985 -3.761 1.698 0.00 0.00 +0.015 C ENDBRANCH 8 10 BRANCH 5 14 ATOM 14 O LIG 1 -3.728 2.580 0.700 0.00 0.00 -0.490 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.797 3.118 -0.073 0.00 0.00 +0.238 C BRANCH 15 16 ATOM 16 C LIG 1 -4.759 4.605 0.058 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -4.271 5.434 -1.068 0.00 0.00 +0.256 C ATOM 18 F LIG 1 -3.506 6.555 -0.852 0.00 0.00 -0.205 F ATOM 19 F LIG 1 -3.874 4.883 -2.265 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -5.719 5.469 -0.736 0.00 0.00 +0.088 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 ENDBRANCH 1 4 BRANCH 1 22 ATOM 21 C LIG 1 0.702 1.037 0.456 0.00 0.00 +0.298 C ATOM 22 N LIG 1 0.241 1.182 1.770 0.00 0.00 -0.179 N ATOM 23 H LIG 1 0.785 0.905 2.576 0.00 0.00 +0.177 HD ATOM 24 O LIG 1 -0.022 1.207 -0.513 0.00 0.00 -0.265 OA BRANCH 21 30 ATOM 25 C LIG 1 6.057 -0.898 -1.359 0.00 0.00 +0.033 A ATOM 26 C LIG 1 4.712 -0.623 -1.675 0.00 0.00 +0.070 A ATOM 27 C LIG 1 3.872 -0.136 -0.670 0.00 0.00 +0.138 A ATOM 28 C LIG 1 4.266 0.085 0.637 0.00 0.00 +0.021 A ATOM 29 C LIG 1 3.117 0.572 1.313 0.00 0.00 +0.063 A ATOM 30 C LIG 1 2.090 0.626 0.383 0.00 0.00 +0.192 A ATOM 31 C LIG 1 5.594 -0.195 0.980 0.00 0.00 +0.013 A ATOM 32 O LIG 1 2.563 0.191 -0.829 0.00 0.00 -0.450 OA ATOM 33 C LIG 1 6.458 -0.683 -0.022 0.00 0.00 +0.024 A BRANCH 25 35 ATOM 34 C LIG 1 8.384 -1.188 -2.112 0.00 0.00 +0.129 C ATOM 35 N LIG 1 6.952 -1.406 -2.316 0.00 0.00 -0.336 N ATOM 36 C LIG 1 6.526 -1.496 -3.712 0.00 0.00 +0.129 C ENDBRANCH 25 35 ENDBRANCH 21 30 ENDBRANCH 1 22 TORSDOF 8