REMARK Name = BDB055409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.612 2.288 -1.791 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.519 1.682 -0.731 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.395 0.969 -0.365 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.288 0.697 0.604 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.634 1.716 0.255 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -3.496 2.816 0.247 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -4.556 2.882 1.156 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -4.776 1.851 2.075 0.00 0.00 +0.130 A ATOM 9 C LIG 1 -3.924 0.744 2.070 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -2.858 0.674 1.162 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 O LIG 1 -5.845 2.050 2.900 0.00 0.00 -0.406 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.132 1.054 3.866 0.00 0.00 +0.575 C ATOM 13 F LIG 1 -5.096 0.888 4.716 0.00 0.00 -0.133 F ATOM 14 F LIG 1 -7.208 1.443 4.585 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.424 -0.125 3.277 0.00 0.00 -0.133 F ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 3 16 ATOM 16 C LIG 1 0.800 0.972 -1.197 0.00 0.00 +0.127 C BRANCH 16 17 ATOM 17 C LIG 1 0.627 0.159 -2.468 0.00 0.00 +0.192 C BRANCH 17 18 ATOM 18 S LIG 1 2.151 -0.000 -3.365 0.00 0.00 +0.015 S ATOM 19 O LIG 1 2.811 1.294 -3.384 0.00 0.00 -0.168 OA ATOM 20 O LIG 1 1.876 -0.706 -4.604 0.00 0.00 -0.168 OA BRANCH 18 21 ATOM 21 C LIG 1 3.187 -1.082 -2.399 0.00 0.00 +0.176 A ATOM 22 N LIG 1 2.560 -1.746 -1.393 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 3.340 -2.569 -0.656 0.00 0.00 +0.125 A ATOM 24 C LIG 1 4.703 -2.751 -0.869 0.00 0.00 +0.073 A ATOM 25 C LIG 1 5.306 -2.027 -1.907 0.00 0.00 +0.017 A ATOM 26 C LIG 1 4.537 -1.175 -2.693 0.00 0.00 +0.048 A BRANCH 24 27 ATOM 27 C LIG 1 5.482 -3.668 0.026 0.00 0.00 +0.419 C ATOM 28 F LIG 1 4.782 -4.784 0.374 0.00 0.00 -0.166 F ATOM 29 F LIG 1 5.833 -3.068 1.195 0.00 0.00 -0.166 F ATOM 30 F LIG 1 6.640 -4.112 -0.534 0.00 0.00 -0.166 F ENDBRANCH 24 27 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 8