REMARK Name = BDB019307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.519 -1.073 0.258 0.00 0.00 +0.041 A ATOM 2 C LIG 1 4.606 -0.613 -0.702 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.377 -0.104 -0.264 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.337 0.413 -1.000 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.413 0.740 -0.122 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.055 1.302 -0.409 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.912 0.174 -0.834 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.264 0.615 -0.235 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.272 -0.510 -0.169 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.371 -0.196 -0.972 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.446 -1.045 -1.129 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.398 -2.259 -0.443 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.302 -2.597 0.370 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.712 -3.364 -0.590 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.212 1.059 -1.542 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.874 1.520 -2.148 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.224 -1.717 0.512 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.861 1.185 1.089 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.009 1.644 -1.158 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.633 2.759 -1.488 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.632 1.976 0.814 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.275 2.091 2.055 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.049 0.807 2.321 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.835 0.470 1.154 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.086 -0.081 1.100 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.971 -0.556 2.074 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.197 -1.060 1.623 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.907 -0.214 -2.306 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.015 -1.571 -2.656 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.113 -2.492 -1.683 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.033 -1.980 -3.990 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.183 -3.648 -4.394 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.939 -1.037 -5.009 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.830 0.315 -4.685 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.815 0.723 -3.347 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 C LIG 1 9.244 -1.596 -0.116 0.00 0.00 +0.167 C ATOM 37 N LIG 1 7.966 -1.333 0.515 0.00 0.00 -0.183 N ATOM 38 C LIG 1 6.813 -1.628 -0.220 0.00 0.00 +0.269 C ATOM 39 O LIG 1 6.809 -2.363 -1.206 0.00 0.00 -0.268 OA BRANCH 37 40 ATOM 40 O LIG 1 7.972 -0.015 1.050 0.00 0.00 -0.292 OA ATOM 41 H LIG 1 8.006 -0.196 2.007 0.00 0.00 +0.242 HD ENDBRANCH 37 40 ENDBRANCH 1 38 BRANCH 18 42 ATOM 42 C LIG 1 -2.882 1.990 1.775 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.858 1.122 2.512 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -5.311 1.050 2.107 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.924 1.775 3.361 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 18 42 TORSDOF 5