REMARK Name = BDB023584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.235 -0.167 -1.083 0.00 0.00 -0.006 A ATOM 2 C LIG 1 2.358 0.928 -1.169 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.000 0.700 -0.999 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.102 1.655 -1.070 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.275 0.973 -0.779 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.041 -0.473 -0.619 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.034 2.816 -1.408 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.460 -0.552 -0.762 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.305 -1.635 -0.663 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.827 -2.859 -0.412 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.680 -1.450 -0.821 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.721 -1.350 -1.682 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.678 -0.994 -3.048 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.276 -1.796 -4.025 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.919 -2.973 -3.655 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.655 -3.960 -4.856 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.961 -3.357 -2.319 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.362 -2.555 -1.342 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.226 1.309 -1.825 0.00 0.00 +0.055 C ATOM 20 C LIG 1 4.760 -0.033 -1.228 0.00 0.00 +0.147 C BRANCH 20 21 ATOM 21 C LIG 1 5.458 -0.258 0.134 0.00 0.00 +0.165 A ATOM 22 N LIG 1 5.870 -1.509 0.447 0.00 0.00 -0.237 NA ATOM 23 C LIG 1 6.429 -1.682 1.659 0.00 0.00 +0.114 A ATOM 24 C LIG 1 6.576 -0.673 2.577 0.00 0.00 +0.039 A ATOM 25 C LIG 1 6.109 0.557 2.184 0.00 0.00 +0.114 A ATOM 26 N LIG 1 5.545 0.792 0.985 0.00 0.00 -0.237 NA ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 5.195 -1.010 -2.204 0.00 0.00 -0.376 OA ATOM 28 H LIG 1 4.462 -1.155 -2.822 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.233 -0.897 0.732 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.453 -0.531 1.363 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -2.635 -1.417 2.569 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -3.799 -1.197 3.494 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -2.403 -0.881 3.957 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -2.249 -2.789 2.373 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -1.354 -2.816 1.985 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.573 1.551 -1.127 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.151 2.488 -0.084 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.209 2.024 0.637 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -4.742 2.853 1.571 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -4.272 4.129 1.828 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -4.998 5.113 3.030 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -3.196 4.593 1.084 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -2.630 3.766 0.114 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10