REMARK Name = BDB038660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.997 -0.132 0.223 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -0.735 0.370 0.533 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.365 -0.467 0.445 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.246 -1.756 0.047 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.972 -2.257 -0.285 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.108 -1.459 -0.185 0.00 0.00 +0.033 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.664 -0.029 0.762 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.045 1.203 1.269 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.388 2.179 1.580 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.507 1.160 1.412 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.358 2.151 1.867 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.728 1.866 1.912 0.00 0.00 -0.021 A ATOM 13 C LIG 1 6.192 0.594 1.495 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.312 -0.406 1.036 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.957 -0.092 1.004 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.791 -0.927 0.573 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.808 -1.757 0.594 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.532 -2.003 -0.716 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.152 -1.919 0.733 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.233 -2.772 1.294 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.713 2.901 2.391 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 7.577 3.280 1.330 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 7.046 3.301 0.515 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 24 C LIG 1 -4.123 1.105 -0.631 0.00 0.00 +0.064 A ATOM 25 C LIG 1 -3.186 0.720 0.319 0.00 0.00 +0.079 A ATOM 26 N LIG 1 -3.600 1.326 1.488 0.00 0.00 -0.266 N ATOM 27 C LIG 1 -3.000 1.221 2.800 0.00 0.00 +0.173 C ATOM 28 N LIG 1 -4.712 2.075 1.347 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -5.023 1.937 0.059 0.00 0.00 +0.146 A BRANCH 24 32 ATOM 30 C LIG 1 -6.158 1.938 -3.018 0.00 0.00 +0.152 C ATOM 31 N LIG 1 -5.025 1.061 -3.118 0.00 0.00 -0.316 N ATOM 32 C LIG 1 -4.136 0.693 -2.139 0.00 0.00 +0.167 A ATOM 33 N LIG 1 -3.246 -0.115 -2.686 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -3.558 -0.288 -4.011 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 -4.626 0.428 -4.257 0.00 0.00 +0.225 A ENDBRANCH 24 32 ENDBRANCH 1 25 BRANCH 5 36 ATOM 36 C LIG 1 -1.005 -3.696 -0.765 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -1.819 -4.085 -1.977 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -2.217 -4.583 -0.617 0.00 0.00 +0.010 C ENDBRANCH 5 36 TORSDOF 7