REMARK Name = BDB023808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.829 1.939 -0.921 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.529 0.832 -1.328 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.424 0.500 -0.326 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.301 -0.641 -0.526 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.085 -1.239 -1.757 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.763 -2.422 -2.220 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.486 -2.424 -3.718 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.123 -1.744 -3.851 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.110 -0.820 -2.666 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.128 -1.021 0.295 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.243 1.425 0.738 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.309 0.189 -2.504 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.250 2.308 0.336 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.884 1.481 2.038 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.591 2.610 2.455 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -4.684 3.696 1.669 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.225 2.616 3.692 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -5.916 3.697 4.092 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -5.165 1.508 4.539 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -4.448 0.369 4.148 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -3.812 0.369 2.893 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -4.304 -0.865 4.976 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -3.573 -1.788 4.631 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -5.012 -0.940 6.136 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -4.936 -1.778 6.698 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -5.610 -0.178 6.441 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -5.821 1.575 5.743 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -6.229 2.464 5.807 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.796 2.608 -1.703 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.694 0.711 -1.151 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.171 0.244 -0.891 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.604 2.020 -1.582 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.571 2.716 -1.892 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 4.244 -0.498 -1.105 0.00 0.00 +0.126 A ATOM 35 N LIG 1 4.090 -1.710 -0.527 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.847 -2.102 -0.176 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.740 -3.322 0.379 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.709 -1.337 -0.361 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.166 -1.920 0.152 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.853 -0.084 -0.963 0.00 0.00 +0.060 A ATOM 41 C LIG 1 3.134 0.319 -1.353 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 7.669 -0.804 -2.465 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.588 -1.109 -1.421 0.00 0.00 +0.086 C ATOM 44 N LIG 1 5.527 -0.063 -1.497 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.943 1.233 -0.895 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.524 1.043 0.527 0.00 0.00 +0.100 C ATOM 47 N LIG 1 7.647 0.087 0.570 0.00 0.00 -0.313 NA ATOM 48 H LIG 1 7.922 -0.058 1.541 0.00 0.00 +0.122 HD ATOM 49 C LIG 1 7.189 -1.207 0.015 0.00 0.00 +0.103 C ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7