REMARK Name = BDB062734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.598 -0.875 0.221 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.408 -0.188 0.529 0.00 0.00 -0.026 A ATOM 3 C LIG 1 0.340 -0.400 1.820 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.822 -0.109 1.628 0.00 0.00 +0.113 C ATOM 5 N LIG 1 2.045 1.210 1.047 0.00 0.00 -0.289 N ATOM 6 C LIG 1 1.302 1.574 -0.076 0.00 0.00 +0.247 C ATOM 7 O LIG 1 1.597 2.501 -0.825 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.069 0.780 -0.372 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -0.620 1.038 -1.568 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -1.793 0.344 -1.887 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.275 -0.610 -0.980 0.00 0.00 +0.014 A ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -2.651 -3.776 2.041 0.00 0.00 -0.271 N ATOM 13 N LIG 1 -3.335 -2.888 2.785 0.00 0.00 -0.167 NA ATOM 14 C LIG 1 -3.060 -1.691 2.223 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -2.171 -1.851 1.122 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -1.937 -3.204 1.030 0.00 0.00 +0.117 A BRANCH 14 17 ATOM 17 C LIG 1 -3.635 -0.393 2.722 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -2.657 0.476 3.101 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -4.457 -0.538 3.796 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -4.362 0.237 1.760 0.00 0.00 -0.164 F ENDBRANCH 14 17 BRANCH 12 22 ATOM 21 C LIG 1 -3.966 -5.843 1.789 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -2.722 -5.189 2.361 0.00 0.00 +0.140 C ENDBRANCH 12 22 ENDBRANCH 1 15 BRANCH 5 23 ATOM 23 C LIG 1 3.359 1.832 1.315 0.00 0.00 +0.122 C ATOM 24 C LIG 1 3.324 3.364 1.397 0.00 0.00 +0.035 C BRANCH 23 25 ATOM 25 C LIG 1 4.464 1.274 0.424 0.00 0.00 +0.065 A ATOM 26 N LIG 1 5.200 0.257 0.949 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 6.178 -0.268 0.180 0.00 0.00 +0.114 A ATOM 28 C LIG 1 6.458 0.159 -1.103 0.00 0.00 +0.065 A ATOM 29 C LIG 1 5.692 1.186 -1.640 0.00 0.00 +0.123 A ATOM 30 C LIG 1 4.683 1.754 -0.868 0.00 0.00 +0.070 A BRANCH 29 31 ATOM 31 O LIG 1 6.024 1.543 -2.919 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 5.239 2.567 -3.522 0.00 0.00 +0.277 C ENDBRANCH 29 31 ENDBRANCH 23 25 ENDBRANCH 5 23 BRANCH 10 33 ATOM 33 C LIG 1 -2.532 0.638 -3.167 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 N LIG 1 -3.725 1.430 -2.928 0.00 0.00 -0.332 N ATOM 35 C LIG 1 -3.760 2.778 -2.712 0.00 0.00 +0.199 A ATOM 36 N LIG 1 -4.994 3.210 -2.581 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 -5.783 2.098 -2.713 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -5.016 0.978 -2.939 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 10 33 TORSDOF 8