REMARK Name = BDB010013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.782 -1.680 -0.291 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.682 -0.947 0.133 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.458 -1.613 -0.273 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.019 -2.775 -0.850 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.756 -3.754 -1.334 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.062 -3.492 -1.189 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.618 -2.382 -0.645 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.829 -1.394 -0.183 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.382 -2.812 -0.847 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.602 1.600 -0.238 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.067 0.217 -0.005 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.716 -0.072 -0.260 0.00 0.00 +0.018 A ATOM 13 C LIG 1 3.200 -1.363 -0.071 0.00 0.00 +0.059 A ATOM 14 C LIG 1 4.093 -2.379 0.307 0.00 0.00 +0.127 A ATOM 15 C LIG 1 5.435 -2.109 0.559 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.921 -0.812 0.404 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 3.699 -3.686 0.438 0.00 0.00 -0.506 OA ATOM 18 H LIG 1 2.845 -3.782 -0.040 0.00 0.00 +0.292 HD ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 C LIG 1 -3.003 -4.551 -1.700 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.701 -5.619 -2.207 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.310 -4.224 -1.558 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.783 -4.999 -1.923 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.380 -0.240 0.354 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.844 0.594 0.157 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.820 -0.029 0.213 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.156 0.444 -1.204 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.311 0.996 1.217 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -3.610 2.313 1.461 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.613 1.257 2.533 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 30 ATOM 30 C LIG 1 0.708 0.194 1.041 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.528 1.546 0.380 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.485 2.677 1.215 0.00 0.00 +0.007 A ATOM 33 C LIG 1 0.311 3.958 0.683 0.00 0.00 +0.020 A ATOM 34 C LIG 1 0.179 4.123 -0.692 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -0.041 5.696 -1.348 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 0.222 3.018 -1.537 0.00 0.00 +0.020 A ATOM 37 C LIG 1 0.398 1.737 -1.006 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9