REMARK Name = BDB030683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.054 -1.219 0.044 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.918 0.099 0.542 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.680 0.555 1.006 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -0.558 -0.295 0.987 0.00 0.00 +0.104 A ATOM 5 C LIG 1 -0.705 -1.596 0.502 0.00 0.00 +0.151 A ATOM 6 F LIG 1 0.320 -2.458 0.459 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -1.936 -2.056 0.036 0.00 0.00 +0.065 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -7.197 -4.303 -1.621 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.791 -3.923 -1.720 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.654 -2.566 -2.295 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.337 -1.873 -1.889 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -4.325 -1.636 -0.422 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -4.935 -2.731 0.377 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.091 -4.044 -0.424 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 N LIG 1 0.689 0.186 1.461 0.00 0.00 -0.216 N ATOM 16 N LIG 1 0.823 1.446 1.936 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 2.078 1.628 2.322 0.00 0.00 -0.124 NA ATOM 18 C LIG 1 2.777 0.474 2.087 0.00 0.00 +0.167 A ATOM 19 C LIG 1 1.909 -0.451 1.538 0.00 0.00 +0.149 A BRANCH 18 20 ATOM 20 C LIG 1 4.196 0.343 2.406 0.00 0.00 +0.266 C ATOM 21 N LIG 1 4.789 -0.842 2.003 0.00 0.00 -0.310 N ATOM 22 H LIG 1 4.257 -1.508 1.463 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 4.829 1.222 2.984 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 6.191 -1.122 2.235 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 7.067 -0.836 1.015 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 7.241 0.665 0.748 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 8.057 0.939 -0.451 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 7.968 2.380 -0.790 0.00 0.00 +0.112 C ATOM 29 C LIG 1 8.852 2.734 -1.996 0.00 0.00 +0.175 C ATOM 30 O LIG 1 10.223 2.395 -1.751 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 10.335 0.996 -1.466 0.00 0.00 +0.175 C ATOM 32 C LIG 1 9.484 0.601 -0.247 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 4 15 BRANCH 2 33 ATOM 33 N LIG 1 -4.101 0.873 0.527 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.883 0.343 0.144 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -4.287 2.139 1.025 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -3.469 2.843 1.599 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.659 2.667 0.895 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -6.356 2.777 -0.315 0.00 0.00 +0.071 A ATOM 39 C LIG 1 -7.663 3.292 -0.280 0.00 0.00 +0.053 A ATOM 40 C LIG 1 -8.193 3.685 0.937 0.00 0.00 +0.130 A ATOM 41 CL LIG 1 -9.783 4.313 1.044 0.00 0.00 -0.062 Cl ATOM 42 N LIG 1 -7.532 3.612 2.107 0.00 0.00 -0.243 NA ATOM 43 C LIG 1 -6.272 3.119 2.059 0.00 0.00 +0.126 A BRANCH 38 44 ATOM 44 C LIG 1 -5.750 2.365 -1.624 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -4.469 2.778 -1.791 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -6.435 2.844 -2.699 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.748 1.013 -1.771 0.00 0.00 -0.166 F ENDBRANCH 38 44 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 10