REMARK Name = BDB010666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.726 2.392 -0.294 0.00 0.00 +0.102 A ATOM 2 C LIG 1 -0.549 1.943 0.294 0.00 0.00 +0.115 A ATOM 3 C LIG 1 0.522 2.820 0.393 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.578 2.258 1.038 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.196 1.043 1.348 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.517 4.079 -0.072 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -0.636 4.417 -0.647 0.00 0.00 +0.202 A ATOM 8 N LIG 1 -0.071 0.775 0.852 0.00 0.00 -0.308 N ATOM 9 N LIG 1 -1.747 3.655 -0.780 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.601 2.025 2.002 0.00 0.00 +0.066 C ATOM 11 C LIG 1 -3.858 1.445 0.638 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -2.963 1.638 -0.429 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.322 1.107 -1.678 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -4.504 0.390 -1.818 0.00 0.00 +0.060 A ATOM 15 CL LIG 1 -4.943 -0.281 -3.334 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -5.304 0.221 -0.705 0.00 0.00 +0.131 A ATOM 17 N LIG 1 -5.006 0.728 0.515 0.00 0.00 -0.258 NA ENDBRANCH 1 12 BRANCH 7 18 ATOM 18 C LIG 1 -0.743 5.785 -1.201 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -1.895 6.170 -1.776 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -2.736 5.628 -1.883 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -1.723 7.433 -2.185 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -2.557 8.120 -2.753 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -0.449 7.826 -1.859 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 0.165 6.706 -1.209 0.00 0.00 -0.051 NA ENDBRANCH 7 18 BRANCH 5 25 ATOM 25 N LIG 1 1.914 0.109 2.031 0.00 0.00 -0.289 N ATOM 26 C LIG 1 3.382 0.095 1.728 0.00 0.00 +0.132 C ATOM 27 C LIG 1 4.248 -0.142 3.000 0.00 0.00 +0.187 C ATOM 28 O LIG 1 3.777 -1.172 3.881 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 2.362 -1.137 4.100 0.00 0.00 +0.179 C ATOM 30 C LIG 1 1.644 0.069 3.482 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 3.642 -0.908 0.608 0.00 0.00 -0.025 A ATOM 32 C LIG 1 3.801 -2.282 0.843 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.003 -3.169 -0.217 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.044 -2.698 -1.528 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.881 -1.339 -1.781 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.678 -0.451 -0.723 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 5 25 BRANCH 8 37 ATOM 37 C LIG 1 -0.725 -0.523 0.909 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -0.116 -1.598 -0.012 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.323 -1.308 -1.513 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -1.460 -2.129 -2.114 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.217 -3.643 -1.986 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -0.519 -4.207 -3.224 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -0.424 -4.005 -0.718 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.651 -2.986 0.392 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 6