REMARK Name = BDB007243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.837 0.838 0.196 0.00 0.00 -0.260 N ATOM 2 C LIG 1 -3.026 0.077 0.647 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -4.338 0.559 0.059 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -4.466 1.865 -0.411 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -5.690 2.307 -0.947 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -6.797 1.455 -1.013 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -6.674 0.161 -0.490 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -3.312 2.808 -0.277 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -5.452 -0.293 0.008 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -1.937 2.170 -0.217 0.00 0.00 +0.225 C ATOM 11 O LIG 1 -0.977 2.876 -0.543 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -3.093 -0.036 2.173 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.162 1.098 3.000 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.227 0.966 4.390 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.222 -0.302 4.967 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.301 -0.461 6.678 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.152 -1.440 4.167 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.089 -1.308 2.777 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 2.005 -1.023 0.879 0.00 0.00 +0.030 A ATOM 20 C LIG 1 1.805 0.348 1.071 0.00 0.00 +0.025 A ATOM 21 C LIG 1 0.564 0.960 0.825 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -0.545 0.221 0.399 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -0.356 -1.154 0.217 0.00 0.00 +0.025 A ATOM 24 C LIG 1 0.892 -1.756 0.449 0.00 0.00 +0.025 A BRANCH 19 25 ATOM 25 N LIG 1 3.221 -1.654 1.127 0.00 0.00 -0.333 N ATOM 26 C LIG 1 4.183 -1.020 2.026 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.766 -2.572 0.110 0.00 0.00 +0.108 C BRANCH 27 31 ATOM 28 C LIG 1 6.532 -0.851 -2.793 0.00 0.00 +0.057 C ATOM 29 C LIG 1 5.064 -0.372 -2.870 0.00 0.00 +0.019 C ATOM 30 C LIG 1 4.235 -0.748 -1.635 0.00 0.00 +0.006 C ATOM 31 C LIG 1 4.814 -1.914 -0.816 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.464 -2.967 -1.726 0.00 0.00 +0.006 C ATOM 33 C LIG 1 6.448 -2.397 -2.758 0.00 0.00 +0.019 C BRANCH 28 34 ATOM 34 N LIG 1 7.261 -0.235 -1.654 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 8.560 -0.871 -1.395 0.00 0.00 +0.105 C BRANCH 34 36 ATOM 36 C LIG 1 7.460 1.224 -1.844 0.00 0.00 +0.205 C BRANCH 36 37 ATOM 37 C LIG 1 7.755 1.921 -0.517 0.00 0.00 +0.321 C ATOM 38 O LIG 1 8.852 2.363 -0.201 0.00 0.00 -0.249 OA BRANCH 37 40 ATOM 39 C LIG 1 6.827 2.603 1.524 0.00 0.00 +0.280 C ATOM 40 O LIG 1 6.631 1.984 0.253 0.00 0.00 -0.467 OA ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 41 ATOM 41 O LIG 1 -8.010 1.789 -1.552 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 -8.103 3.027 -2.243 0.00 0.00 +0.277 C ENDBRANCH 6 41 BRANCH 7 43 ATOM 43 O LIG 1 -7.697 -0.753 -0.498 0.00 0.00 -0.486 OA BRANCH 43 44 ATOM 44 C LIG 1 -8.770 -0.404 0.393 0.00 0.00 +0.167 C ATOM 45 C LIG 1 -8.477 -0.951 1.791 0.00 0.00 +0.051 C ATOM 46 C LIG 1 -10.039 -1.039 -0.168 0.00 0.00 +0.051 C ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 12