REMARK Name = BDB031979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.670 -0.069 4.022 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.417 0.065 3.001 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.400 1.156 3.228 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.278 1.876 4.218 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.414 1.301 2.285 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.441 2.293 2.600 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.531 0.513 1.124 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.684 -0.547 0.993 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.569 -0.713 1.919 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.887 -1.494 -0.163 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.627 -2.820 0.108 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.264 -3.074 1.019 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.323 -1.106 -1.244 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.720 -3.835 -0.890 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.538 -4.156 -1.763 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.990 -5.140 -0.725 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.536 0.791 0.188 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.689 0.004 -0.460 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.560 1.952 -0.648 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.617 2.093 -1.565 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.550 1.131 -1.650 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -4.730 3.202 -2.399 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -3.771 4.205 -2.320 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -3.915 5.872 -3.551 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -2.711 4.098 -1.419 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -2.608 2.977 -0.586 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.316 -1.748 1.654 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 1.443 -1.498 0.897 0.00 0.00 +0.129 A ATOM 29 C LIG 1 1.683 -0.332 0.167 0.00 0.00 +0.053 A ATOM 30 C LIG 1 2.866 -0.188 -0.582 0.00 0.00 -0.006 A ATOM 31 C LIG 1 3.081 1.078 -1.379 0.00 0.00 +0.147 C ATOM 32 N LIG 1 4.458 1.293 -1.857 0.00 0.00 -0.163 NA ATOM 33 S LIG 1 5.107 -0.073 -2.588 0.00 0.00 +0.112 S ATOM 34 N LIG 1 5.045 -1.115 -1.276 0.00 0.00 -0.206 N ATOM 35 H LIG 1 5.501 -1.993 -1.522 0.00 0.00 +0.175 HD ATOM 36 O LIG 1 6.498 0.147 -2.898 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.180 -0.561 -3.582 0.00 0.00 -0.138 OA ATOM 38 C LIG 1 5.328 1.985 -0.890 0.00 0.00 +0.133 C ATOM 39 C LIG 1 3.781 -1.249 -0.625 0.00 0.00 +0.054 A ATOM 40 C LIG 1 3.556 -2.399 0.134 0.00 0.00 +0.028 A ATOM 41 C LIG 1 2.382 -2.530 0.878 0.00 0.00 +0.048 A ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 6