REMARK Name = BDB019163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.595 -1.049 0.970 0.00 0.00 +0.252 C ATOM 2 C LIG 1 -0.981 -1.904 -0.142 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.336 -1.190 -0.405 0.00 0.00 +0.179 C ATOM 4 C LIG 1 0.734 -0.779 1.013 0.00 0.00 +0.185 C ATOM 5 O LIG 1 -0.500 -0.404 1.674 0.00 0.00 -0.345 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.752 0.384 1.082 0.00 0.00 +0.180 C ATOM 7 C LIG 1 3.175 -0.003 0.677 0.00 0.00 -0.013 A ATOM 8 C LIG 1 3.920 0.827 -0.186 0.00 0.00 -0.038 A ATOM 9 C LIG 1 5.221 0.467 -0.566 0.00 0.00 +0.024 A ATOM 10 C LIG 1 5.802 -0.691 -0.056 0.00 0.00 +0.041 A ATOM 11 C LIG 1 5.097 -1.495 0.834 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 7.402 -1.121 -0.517 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 3.306 2.090 -0.734 0.00 0.00 +0.063 C ATOM 14 C LIG 1 2.151 2.539 0.148 0.00 0.00 +0.165 C ATOM 15 C LIG 1 3.795 -1.149 1.205 0.00 0.00 +0.008 A ATOM 16 O LIG 1 1.229 1.460 0.273 0.00 0.00 -0.369 OA ENDBRANCH 4 6 BRANCH 1 21 ATOM 17 C LIG 1 -5.662 0.779 -0.939 0.00 0.00 +0.129 A ATOM 18 C LIG 1 -4.367 0.870 -0.411 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.433 1.907 -0.143 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -2.303 1.325 0.393 0.00 0.00 +0.091 A ATOM 21 N LIG 1 -2.514 -0.031 0.466 0.00 0.00 -0.303 N ATOM 22 C LIG 1 -3.768 -0.320 -0.020 0.00 0.00 +0.148 A ATOM 23 N LIG 1 -4.307 -1.548 -0.105 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -5.547 -1.508 -0.621 0.00 0.00 +0.225 A ATOM 25 N LIG 1 -6.240 -0.433 -1.043 0.00 0.00 -0.220 NA BRANCH 17 26 ATOM 26 N LIG 1 -6.389 1.873 -1.386 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -7.157 1.575 -1.976 0.00 0.00 +0.144 HD ATOM 28 H LIG 1 -5.832 2.645 -1.724 0.00 0.00 +0.144 HD ENDBRANCH 17 26 ENDBRANCH 1 21 BRANCH 2 29 ATOM 29 O LIG 1 -0.699 -3.237 0.326 0.00 0.00 -0.385 OA ATOM 30 H LIG 1 0.015 -3.560 -0.263 0.00 0.00 +0.210 HD ENDBRANCH 2 29 BRANCH 3 31 ATOM 31 O LIG 1 1.258 -2.081 -1.031 0.00 0.00 -0.386 OA ATOM 32 H LIG 1 2.055 -1.563 -1.253 0.00 0.00 +0.210 HD ENDBRANCH 3 31 TORSDOF 5