REMARK Name = BDB040804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.716 2.195 1.814 0.00 0.00 +0.111 C ATOM 2 C LIG 1 2.089 2.867 1.619 0.00 0.00 +0.129 C ATOM 3 N LIG 1 2.540 1.621 1.061 0.00 0.00 -0.326 N ATOM 4 C LIG 1 1.506 0.874 1.729 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.873 1.219 0.843 0.00 0.00 +0.035 A ATOM 6 C LIG 1 4.213 -0.135 0.762 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.532 -0.527 0.528 0.00 0.00 +0.132 A ATOM 8 F LIG 1 5.792 -1.838 0.434 0.00 0.00 -0.205 F ATOM 9 C LIG 1 6.559 0.402 0.368 0.00 0.00 +0.035 A ATOM 10 C LIG 1 6.203 1.751 0.429 0.00 0.00 +0.132 A ATOM 11 F LIG 1 7.141 2.693 0.247 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.889 2.160 0.660 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 8.000 0.018 0.105 0.00 0.00 +0.111 C ATOM 14 C LIG 1 8.453 -1.224 0.861 0.00 0.00 +0.227 C ATOM 15 O LIG 1 8.578 -1.242 2.084 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 8.688 -2.357 0.120 0.00 0.00 -0.256 N ATOM 17 H LIG 1 8.960 -3.175 0.648 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 8.376 -2.582 -1.196 0.00 0.00 +0.219 C ATOM 19 O LIG 1 8.476 -3.703 -1.689 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 7.846 -1.406 -1.978 0.00 0.00 +0.097 C ATOM 21 C LIG 1 8.328 -0.090 -1.388 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 -1.523 1.954 0.743 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -0.240 2.409 0.704 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.078 2.721 -0.205 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 -2.054 1.414 1.702 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 -2.115 2.173 -0.456 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 -5.463 -2.245 -1.368 0.00 0.00 +0.140 C ATOM 28 N LIG 1 -6.382 -1.124 -1.171 0.00 0.00 -0.258 N ATOM 29 C LIG 1 -6.031 0.147 -1.655 0.00 0.00 +0.309 C ATOM 30 N LIG 1 -4.675 0.438 -1.628 0.00 0.00 -0.278 N ATOM 31 C LIG 1 -4.114 1.757 -1.932 0.00 0.00 +0.155 C ATOM 32 C LIG 1 -3.499 1.759 -0.525 0.00 0.00 +0.213 C ATOM 33 C LIG 1 -3.793 0.250 -0.470 0.00 0.00 +0.155 C ATOM 34 O LIG 1 -6.828 0.979 -2.087 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 -7.700 -1.411 -0.650 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -8.108 -2.731 -0.379 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -9.377 -3.014 0.148 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -10.260 -1.979 0.425 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -11.814 -2.325 1.073 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -9.880 -0.666 0.189 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -8.610 -0.388 -0.336 0.00 0.00 +0.025 A ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6